FMO DATABASE

FMODB ID: R51V8

Calculation Name: 5AZ9-A-Xray323

Preferred Name: Maltose/maltodextrin-binding periplasmic protein

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 5AZ9

Chain ID: A

ChEMBL ID: CHEMBL4295571

UniProt ID: P0AEX9

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	430
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-7255968.558861
FMO2-HF: Nuclear repulsion	7091461.408332
FMO2-HF: Total energy	-164507.150529
FMO2-MP2: Total energy	-164994.819763

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:ACE )

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

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
0.286	1.535	-0.005	-0.519	-0.725	-0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.037 / 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	0.021	0.046	3.887	0.444	1.434	-0.005	-0.487	-0.499	-0.001
4	A	4	GLU	-1	-0.919	-0.956	7.038	-0.593	-0.593	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.925	-0.966	9.784	-0.172	-0.172	0.000	0.000	0.000	0.000
6	A	6	GLY	0	-0.001	-0.007	13.307	0.010	0.010	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.809	0.916	8.652	0.258	0.258	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.004	0.005	11.056	-0.053	-0.053	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.037	-0.019	5.154	0.082	0.082	0.000	0.000	0.000	0.000
10	A	10	ILE	0	0.020	0.011	8.428	-0.078	-0.078	0.000	0.000	0.000	0.000
11	A	11	TRP	0	-0.056	-0.033	4.504	-0.133	-0.075	0.000	-0.007	-0.051	0.000
12	A	12	ILE	0	0.039	0.017	10.254	-0.072	-0.072	0.000	0.000	0.000	0.000
13	A	13	ASN	0	0.007	-0.013	13.186	0.083	0.083	0.000	0.000	0.000	0.000
14	A	14	GLY	0	-0.009	-0.014	15.322	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.856	-0.920	16.475	0.134	0.134	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.918	0.963	18.055	-0.131	-0.131	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.043	0.031	19.167	0.017	0.017	0.000	0.000	0.000	0.000
18	A	18	TYR	0	-0.023	-0.026	14.808	0.010	0.010	0.000	0.000	0.000	0.000
19	A	19	ASN	0	-0.002	-0.003	16.556	0.028	0.028	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.047	0.020	18.575	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	21	LEU	0	0.002	-0.001	14.929	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.026	-0.023	15.435	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.948	-0.970	16.730	0.097	0.097	0.000	0.000	0.000	0.000
24	A	24	VAL	0	-0.013	0.001	19.404	-0.015	-0.015	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.000	-0.009	16.433	-0.015	-0.015	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.934	0.967	15.812	-0.166	-0.166	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.935	0.982	19.279	-0.039	-0.039	0.000	0.000	0.000	0.000
28	A	28	PHE	0	0.057	0.024	17.321	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.938	-0.958	16.446	0.057	0.057	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.871	0.940	19.106	-0.039	-0.039	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.894	-0.918	22.499	0.008	0.008	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.011	-0.019	20.166	-0.010	-0.010	0.000	0.000	0.000	0.000
33	A	33	GLY	0	-0.039	-0.012	20.248	-0.012	-0.012	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.052	-0.023	15.236	-0.010	-0.010	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.950	0.982	11.173	-0.126	-0.126	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.036	0.022	12.540	-0.024	-0.024	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.072	-0.039	7.780	0.038	0.038	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.012	0.009	9.687	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.937	-0.953	4.922	1.991	2.148	0.000	-0.007	-0.149	0.000
40	A	40	HIS	1	0.908	0.940	9.376	-0.520	-0.520	0.000	0.000	0.000	0.000
41	A	41	PRO	0	-0.022	-0.010	7.061	-0.025	-0.025	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.840	-0.919	9.802	0.273	0.273	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.931	0.956	11.118	-0.126	-0.126	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.026	0.044	10.020	-0.019	-0.019	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.844	-0.943	11.031	0.097	0.097	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.963	-0.979	13.631	0.068	0.068	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.884	0.944	7.601	-0.595	-0.595	0.000	0.000	0.000	0.000
48	A	48	PHE	0	-0.010	-0.002	9.416	-0.092	-0.092	0.000	0.000	0.000	0.000
49	A	49	PRO	0	-0.026	-0.028	10.420	-0.081	-0.081	0.000	0.000	0.000	0.000
50	A	50	GLN	0	-0.074	-0.006	9.926	0.027	0.027	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.015	-0.014	4.425	-0.236	-0.192	0.000	-0.018	-0.026	0.000
52	A	52	GLY	0	0.040	0.028	6.569	0.231	0.231	0.000	0.000	0.000	0.000
53	A	53	PRO	0	-0.029	-0.006	6.326	-0.307	-0.307	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.721	-0.854	7.076	-0.380	-0.380	0.000	0.000	0.000	0.000
55	A	55	ILE	0	0.008	0.011	10.370	0.016	0.016	0.000	0.000	0.000	0.000
56	A	56	ILE	0	-0.025	0.000	11.014	0.054	0.054	0.000	0.000	0.000	0.000
57	A	57	PHE	0	0.028	0.005	12.841	-0.019	-0.019	0.000	0.000	0.000	0.000
58	A	58	TRP	0	-0.033	-0.042	15.038	0.031	0.031	0.000	0.000	0.000	0.000
59	A	59	ALA	0	0.053	0.035	17.718	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	60	HIS	0	0.013	-0.009	20.702	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.917	-0.948	22.640	0.022	0.022	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.944	0.969	17.104	-0.047	-0.047	0.000	0.000	0.000	0.000
63	A	63	PHE	0	0.000	-0.022	16.440	-0.012	-0.012	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.063	0.043	20.104	-0.013	-0.013	0.000	0.000	0.000	0.000
65	A	65	GLY	0	-0.024	-0.007	20.915	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	66	TYR	0	-0.021	-0.048	14.664	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.009	0.012	18.474	-0.017	-0.017	0.000	0.000	0.000	0.000
68	A	68	GLN	0	-0.023	0.028	21.100	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.052	-0.030	18.736	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	70	GLY	0	-0.016	0.005	19.435	-0.016	-0.016	0.000	0.000	0.000	0.000
71	A	71	LEU	0	0.001	-0.004	14.485	-0.015	-0.015	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.049	-0.007	15.235	-0.019	-0.019	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.006	-0.019	17.313	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.965	-0.979	19.078	-0.052	-0.052	0.000	0.000	0.000	0.000
75	A	75	ILE	0	-0.057	-0.014	20.538	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	76	THR	0	-0.017	-0.028	23.049	0.002	0.002	0.000	0.000	0.000	0.000
77	A	77	PRO	0	0.004	0.023	25.913	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.824	-0.883	27.083	-0.035	-0.035	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.943	0.952	29.802	0.022	0.022	0.000	0.000	0.000	0.000
80	A	80	ALA	0	-0.001	-0.018	33.187	0.002	0.002	0.000	0.000	0.000	0.000
81	A	81	PHE	0	0.038	0.015	26.044	0.003	0.003	0.000	0.000	0.000	0.000
82	A	82	GLN	0	0.029	0.014	30.013	0.003	0.003	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.917	-0.938	31.339	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.911	0.960	31.079	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.002	0.009	26.874	0.004	0.004	0.000	0.000	0.000	0.000
86	A	86	TYR	0	0.001	0.005	31.440	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	87	PRO	0	0.021	0.003	32.249	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	88	PHE	0	0.053	0.019	32.366	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	89	THR	0	0.007	-0.003	28.470	0.000	0.000	0.000	0.000	0.000	0.000
90	A	90	TRP	0	0.005	-0.020	25.691	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.881	-0.933	28.833	-0.012	-0.012	0.000	0.000	0.000	0.000
92	A	92	ALA	0	-0.027	0.002	27.123	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	93	VAL	0	-0.035	-0.009	23.472	0.000	0.000	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.894	0.955	25.377	0.010	0.010	0.000	0.000	0.000	0.000
95	A	95	TYR	0	0.029	-0.028	24.929	0.005	0.005	0.000	0.000	0.000	0.000
96	A	96	ASN	0	-0.046	-0.017	26.938	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	97	GLY	0	-0.022	-0.010	29.542	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.859	0.942	25.226	0.070	0.070	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.001	0.006	25.605	0.003	0.003	0.000	0.000	0.000	0.000
100	A	100	ILE	0	0.010	-0.004	21.147	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.000	-0.008	20.132	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	102	TYR	0	-0.044	-0.063	20.349	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	103	PRO	0	-0.005	0.008	21.944	0.008	0.008	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.010	-0.012	20.654	0.000	0.000	0.000	0.000	0.000	0.000
105	A	105	ALA	0	-0.015	-0.002	24.081	0.000	0.000	0.000	0.000	0.000	0.000
106	A	106	VAL	0	-0.058	-0.021	26.054	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.904	-0.956	27.727	0.061	0.061	0.000	0.000	0.000	0.000
108	A	108	ALA	0	0.037	0.012	29.812	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.043	-0.008	32.916	0.002	0.002	0.000	0.000	0.000	0.000
110	A	110	SER	0	0.009	0.003	35.730	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	111	LEU	0	0.005	0.002	38.799	0.001	0.001	0.000	0.000	0.000	0.000
112	A	112	ILE	0	-0.023	-0.001	37.957	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	TYR	0	-0.023	-0.017	42.501	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	114	ASN	0	0.083	0.034	46.061	0.000	0.000	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.930	0.957	46.633	-0.026	-0.026	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.892	-0.926	50.162	0.024	0.024	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.095	-0.053	51.114	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.045	-0.020	49.995	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	119	PRO	0	0.018	0.011	51.544	0.000	0.000	0.000	0.000	0.000	0.000
120	A	120	ASN	0	-0.059	-0.036	52.811	0.000	0.000	0.000	0.000	0.000	0.000
121	A	121	PRO	0	0.022	0.022	48.494	0.000	0.000	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.000	0.005	50.010	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.977	0.980	48.543	-0.015	-0.015	0.000	0.000	0.000	0.000
124	A	124	THR	0	-0.059	-0.038	49.707	0.000	0.000	0.000	0.000	0.000	0.000
125	A	125	TRP	0	0.048	-0.007	44.342	0.001	0.001	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.828	-0.933	50.621	0.011	0.011	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.871	-0.903	53.946	0.013	0.013	0.000	0.000	0.000	0.000
128	A	128	ILE	0	-0.029	-0.005	49.223	0.000	0.000	0.000	0.000	0.000	0.000
129	A	129	PRO	0	-0.001	0.008	53.623	0.000	0.000	0.000	0.000	0.000	0.000
130	A	130	ALA	0	-0.003	-0.007	56.384	0.000	0.000	0.000	0.000	0.000	0.000
131	A	131	LEU	0	0.057	0.037	52.904	0.000	0.000	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.744	-0.860	54.353	0.018	0.018	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.939	0.978	55.962	-0.012	-0.012	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.959	-0.973	59.131	0.014	0.014	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.007	-0.016	53.552	0.000	0.000	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.887	0.942	54.741	-0.017	-0.017	0.000	0.000	0.000	0.000
137	A	137	ALA	0	-0.076	-0.025	58.729	0.000	0.000	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.909	0.953	58.712	-0.017	-0.017	0.000	0.000	0.000	0.000
139	A	139	GLY	0	-0.031	-0.010	58.515	0.001	0.001	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.828	0.911	53.195	-0.022	-0.022	0.000	0.000	0.000	0.000
141	A	141	SER	0	0.047	0.027	51.284	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	142	ALA	0	-0.012	0.000	51.927	0.001	0.001	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.031	-0.023	45.111	0.001	0.001	0.000	0.000	0.000	0.000
144	A	144	MET	0	0.004	0.020	45.941	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	145	PHE	0	0.043	-0.002	40.989	0.002	0.002	0.000	0.000	0.000	0.000
146	A	146	ASN	0	0.044	0.018	36.568	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	147	LEU	0	0.008	0.003	40.312	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	148	GLN	0	-0.076	-0.046	39.032	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	149	GLU	-1	-0.834	-0.914	34.698	0.034	0.034	0.000	0.000	0.000	0.000
150	A	150	PRO	0	0.003	0.003	35.941	0.000	0.000	0.000	0.000	0.000	0.000
151	A	151	TYR	0	0.003	0.007	30.949	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	152	PHE	0	0.021	-0.011	34.274	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	THR	0	0.013	0.020	37.917	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	154	TRP	0	-0.004	-0.014	37.420	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	155	PRO	0	-0.009	0.010	38.157	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	156	LEU	0	0.004	0.005	40.447	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	157	ILE	0	-0.063	-0.023	41.965	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	158	ALA	0	0.048	0.004	40.373	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	159	ALA	0	-0.051	-0.004	42.465	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	160	ASP	-1	-0.901	-0.942	44.809	0.005	0.005	0.000	0.000	0.000	0.000
161	A	161	GLY	0	0.016	-0.005	45.258	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	162	GLY	0	-0.025	0.013	43.163	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	163	TYR	0	-0.133	-0.101	38.809	0.000	0.000	0.000	0.000	0.000	0.000
164	A	164	ALA	0	-0.026	-0.002	35.092	0.000	0.000	0.000	0.000	0.000	0.000
165	A	165	PHE	0	0.002	-0.020	33.368	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	166	LYS	1	0.973	1.004	36.298	0.006	0.006	0.000	0.000	0.000	0.000
167	A	167	TYR	0	-0.030	-0.019	31.403	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.940	-0.992	35.789	-0.011	-0.011	0.000	0.000	0.000	0.000
169	A	169	ASN	0	-0.045	-0.026	35.791	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.049	0.025	31.764	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	171	LYS	1	0.930	0.968	30.731	0.023	0.023	0.000	0.000	0.000	0.000
172	A	172	TYR	0	0.058	0.040	29.946	0.002	0.002	0.000	0.000	0.000	0.000
173	A	173	ASP	-1	-0.856	-0.927	33.820	-0.016	-0.016	0.000	0.000	0.000	0.000
174	A	174	ILE	0	-0.034	-0.017	32.600	0.002	0.002	0.000	0.000	0.000	0.000
175	A	175	LYS	1	0.887	0.937	35.790	0.016	0.016	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.868	-0.904	38.888	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	177	VAL	0	-0.006	-0.004	38.073	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	GLY	0	0.031	0.016	40.218	0.000	0.000	0.000	0.000	0.000	0.000
179	A	179	VAL	0	0.005	-0.007	39.777	0.001	0.001	0.000	0.000	0.000	0.000
180	A	180	ASP	-1	-0.927	-0.960	42.654	0.003	0.003	0.000	0.000	0.000	0.000
181	A	181	ASN	0	0.003	0.001	44.674	0.000	0.000	0.000	0.000	0.000	0.000
182	A	182	ALA	0	0.001	-0.019	47.775	0.001	0.001	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.056	0.042	47.659	0.001	0.001	0.000	0.000	0.000	0.000
184	A	184	ALA	0	0.050	0.017	44.519	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	LYS	1	0.813	0.901	46.198	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	186	ALA	0	-0.011	0.006	49.425	0.001	0.001	0.000	0.000	0.000	0.000
187	A	187	GLY	0	0.062	0.024	47.198	0.001	0.001	0.000	0.000	0.000	0.000
188	A	188	LEU	0	0.002	-0.002	45.368	0.001	0.001	0.000	0.000	0.000	0.000
189	A	189	THR	0	-0.032	-0.025	47.865	0.001	0.001	0.000	0.000	0.000	0.000
190	A	190	PHE	0	-0.003	0.012	50.111	0.000	0.000	0.000	0.000	0.000	0.000
191	A	191	LEU	0	0.022	0.004	45.063	0.001	0.001	0.000	0.000	0.000	0.000
192	A	192	VAL	0	0.019	-0.003	49.174	0.001	0.001	0.000	0.000	0.000	0.000
193	A	193	ASP	-1	-0.896	-0.949	51.244	0.011	0.011	0.000	0.000	0.000	0.000
194	A	194	LEU	0	-0.055	-0.025	49.473	0.000	0.000	0.000	0.000	0.000	0.000
195	A	195	ILE	0	-0.016	0.001	48.138	0.000	0.000	0.000	0.000	0.000	0.000
196	A	196	LYS	1	0.946	0.976	52.602	-0.011	-0.011	0.000	0.000	0.000	0.000
197	A	197	ASN	0	-0.074	-0.044	55.967	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	198	LYS	1	0.855	0.934	55.464	-0.014	-0.014	0.000	0.000	0.000	0.000
199	A	199	HIS	0	-0.052	-0.048	53.651	0.000	0.000	0.000	0.000	0.000	0.000
200	A	200	MET	0	-0.054	-0.014	47.273	0.001	0.001	0.000	0.000	0.000	0.000
201	A	201	ASN	0	0.014	0.020	49.245	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	202	ALA	0	0.033	-0.003	47.840	0.001	0.001	0.000	0.000	0.000	0.000
203	A	203	ASP	-1	-0.914	-0.950	45.971	0.024	0.024	0.000	0.000	0.000	0.000
204	A	204	THR	0	-0.018	-0.005	43.798	0.002	0.002	0.000	0.000	0.000	0.000
205	A	205	ASP	-1	-0.795	-0.897	39.871	0.035	0.035	0.000	0.000	0.000	0.000
206	A	206	TYR	0	-0.016	-0.015	34.468	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	207	SER	0	0.022	0.013	38.645	0.001	0.001	0.000	0.000	0.000	0.000
208	A	208	ILE	0	-0.007	-0.001	39.897	0.000	0.000	0.000	0.000	0.000	0.000
209	A	209	ALA	0	-0.025	0.000	41.539	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	210	GLU	-1	-0.882	-0.929	36.917	0.050	0.050	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.045	-0.021	40.988	0.000	0.000	0.000	0.000	0.000	0.000
212	A	212	ALA	0	0.041	0.012	43.422	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	213	PHE	0	-0.044	-0.029	42.884	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	214	ASN	0	0.021	-0.002	39.672	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	215	LYS	1	0.924	0.974	44.119	-0.032	-0.032	0.000	0.000	0.000	0.000
216	A	216	GLY	0	-0.020	0.000	47.462	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	217	GLU	-1	-0.936	-0.967	49.098	0.026	0.026	0.000	0.000	0.000	0.000
218	A	218	THR	0	-0.021	-0.020	46.811	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	219	ALA	0	-0.013	-0.009	48.571	0.001	0.001	0.000	0.000	0.000	0.000
220	A	220	MET	0	-0.007	0.005	46.193	0.000	0.000	0.000	0.000	0.000	0.000
221	A	221	THR	0	0.030	0.000	41.105	0.001	0.001	0.000	0.000	0.000	0.000
222	A	222	ILE	0	0.002	0.004	38.950	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	223	ASN	0	0.031	-0.011	35.297	0.003	0.003	0.000	0.000	0.000	0.000
224	A	224	GLY	0	0.067	0.027	33.104	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	225	PRO	0	0.028	0.007	30.634	0.001	0.001	0.000	0.000	0.000	0.000
226	A	226	TRP	0	-0.013	0.008	29.189	0.003	0.003	0.000	0.000	0.000	0.000
227	A	227	ALA	0	-0.027	-0.011	30.834	0.002	0.002	0.000	0.000	0.000	0.000
228	A	228	TRP	0	-0.004	-0.008	33.972	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	229	SER	0	0.034	0.039	32.796	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	230	ASN	0	0.024	-0.013	34.976	0.000	0.000	0.000	0.000	0.000	0.000
231	A	231	ILE	0	-0.011	0.012	37.140	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	232	ASP	-1	-0.836	-0.880	36.848	0.046	0.046	0.000	0.000	0.000	0.000
233	A	233	THR	0	-0.109	-0.058	37.596	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	234	SER	0	-0.081	-0.053	40.271	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	235	LYS	1	0.876	0.945	42.521	-0.043	-0.043	0.000	0.000	0.000	0.000
236	A	236	VAL	0	0.035	0.037	44.611	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	237	ASN	0	-0.029	-0.018	45.026	0.002	0.002	0.000	0.000	0.000	0.000
238	A	238	TYR	0	-0.056	-0.070	38.752	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	239	GLY	0	-0.026	-0.008	43.638	0.000	0.000	0.000	0.000	0.000	0.000
240	A	240	VAL	0	-0.011	-0.008	38.113	0.000	0.000	0.000	0.000	0.000	0.000
241	A	241	THR	0	-0.021	-0.019	41.552	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	242	VAL	0	-0.006	0.002	41.746	0.001	0.001	0.000	0.000	0.000	0.000
243	A	243	LEU	0	-0.027	-0.018	39.223	0.000	0.000	0.000	0.000	0.000	0.000
244	A	244	PRO	0	0.025	0.023	43.523	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	245	THR	0	-0.024	-0.011	45.974	0.000	0.000	0.000	0.000	0.000	0.000
246	A	246	PHE	0	0.009	-0.005	47.879	0.000	0.000	0.000	0.000	0.000	0.000
247	A	247	LYS	1	0.927	0.969	49.512	-0.008	-0.008	0.000	0.000	0.000	0.000
248	A	248	GLY	0	-0.008	0.003	51.689	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	249	GLN	0	-0.070	-0.048	46.780	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	250	PRO	0	-0.002	-0.004	42.929	0.001	0.001	0.000	0.000	0.000	0.000
251	A	251	SER	0	0.027	0.004	42.117	0.000	0.000	0.000	0.000	0.000	0.000
252	A	252	LYS	1	0.910	0.957	39.007	-0.007	-0.007	0.000	0.000	0.000	0.000
253	A	253	PRO	0	-0.013	0.000	35.531	0.000	0.000	0.000	0.000	0.000	0.000
254	A	254	PHE	0	0.026	0.013	31.810	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	255	VAL	0	-0.038	0.002	29.950	0.003	0.003	0.000	0.000	0.000	0.000
256	A	256	GLY	0	-0.007	-0.009	26.959	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	257	VAL	0	0.008	-0.011	24.807	0.002	0.002	0.000	0.000	0.000	0.000
258	A	258	LEU	0	-0.018	0.018	18.971	0.000	0.000	0.000	0.000	0.000	0.000
259	A	259	SER	0	0.011	-0.021	20.501	-0.009	-0.009	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.012	0.005	17.233	0.011	0.011	0.000	0.000	0.000	0.000
261	A	261	GLY	0	0.042	0.029	16.325	-0.012	-0.012	0.000	0.000	0.000	0.000
262	A	262	ILE	0	0.029	0.006	14.675	0.004	0.004	0.000	0.000	0.000	0.000
263	A	263	ASN	0	-0.004	0.006	9.458	0.031	0.031	0.000	0.000	0.000	0.000
264	A	264	ALA	0	0.036	0.002	13.341	-0.012	-0.012	0.000	0.000	0.000	0.000
265	A	265	ALA	0	-0.035	-0.017	11.514	0.006	0.006	0.000	0.000	0.000	0.000
266	A	266	SER	0	-0.045	-0.031	11.877	-0.039	-0.039	0.000	0.000	0.000	0.000
267	A	267	PRO	0	0.001	0.009	11.856	0.057	0.057	0.000	0.000	0.000	0.000
268	A	268	ASN	0	-0.005	-0.013	11.726	0.066	0.066	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.849	0.901	15.301	0.252	0.252	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.880	-0.934	17.424	-0.055	-0.055	0.000	0.000	0.000	0.000
271	A	271	LEU	0	0.058	0.031	16.449	0.013	0.013	0.000	0.000	0.000	0.000
272	A	272	ALA	0	-0.023	-0.018	15.198	0.022	0.022	0.000	0.000	0.000	0.000
273	A	273	LYS	1	0.851	0.912	16.927	0.068	0.068	0.000	0.000	0.000	0.000
274	A	274	GLU	-1	-0.891	-0.937	20.550	-0.026	-0.026	0.000	0.000	0.000	0.000
275	A	275	PHE	0	-0.006	-0.007	17.061	0.017	0.017	0.000	0.000	0.000	0.000
276	A	276	LEU	0	-0.019	-0.023	17.183	0.016	0.016	0.000	0.000	0.000	0.000
277	A	277	GLU	-1	-0.767	-0.859	20.478	-0.022	-0.022	0.000	0.000	0.000	0.000
278	A	278	ASN	0	-0.033	-0.015	23.482	0.005	0.005	0.000	0.000	0.000	0.000
279	A	279	TYR	0	-0.098	-0.065	21.450	0.005	0.005	0.000	0.000	0.000	0.000
280	A	280	LEU	0	-0.043	-0.010	19.052	0.008	0.008	0.000	0.000	0.000	0.000
281	A	281	LEU	0	-0.028	-0.018	22.288	0.005	0.005	0.000	0.000	0.000	0.000
282	A	282	THR	0	-0.035	-0.029	25.110	-0.005	-0.005	0.000	0.000	0.000	0.000
283	A	283	ASP	-1	-0.743	-0.856	27.567	0.026	0.026	0.000	0.000	0.000	0.000
284	A	284	GLU	-1	-0.969	-0.990	27.874	0.032	0.032	0.000	0.000	0.000	0.000
285	A	285	GLY	0	0.001	0.006	24.270	0.007	0.007	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.009	-0.028	23.870	0.010	0.010	0.000	0.000	0.000	0.000
287	A	287	GLU	-1	-0.866	-0.895	25.648	0.059	0.059	0.000	0.000	0.000	0.000
288	A	288	ALA	0	-0.021	-0.007	23.468	0.007	0.007	0.000	0.000	0.000	0.000
289	A	289	VAL	0	-0.050	-0.026	20.599	0.012	0.012	0.000	0.000	0.000	0.000
290	A	290	ASN	0	0.046	0.030	22.982	0.009	0.009	0.000	0.000	0.000	0.000
291	A	291	LYS	1	0.918	0.956	26.162	-0.069	-0.069	0.000	0.000	0.000	0.000
292	A	292	ASP	-1	-0.928	-0.944	20.940	0.148	0.148	0.000	0.000	0.000	0.000
293	A	293	LYS	1	0.892	0.925	22.707	-0.118	-0.118	0.000	0.000	0.000	0.000
294	A	294	PRO	0	-0.024	-0.002	24.648	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	295	LEU	0	0.016	-0.009	22.425	0.004	0.004	0.000	0.000	0.000	0.000
296	A	296	GLY	0	-0.034	0.005	26.063	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	297	ALA	0	0.047	0.029	29.431	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	298	VAL	0	-0.005	-0.020	27.419	0.003	0.003	0.000	0.000	0.000	0.000
299	A	299	ALA	0	-0.011	-0.022	27.335	-0.004	-0.004	0.000	0.000	0.000	0.000
300	A	300	LEU	0	-0.046	-0.005	28.485	-0.005	-0.005	0.000	0.000	0.000	0.000
301	A	301	LYS	1	0.887	0.930	30.305	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	302	SER	0	-0.038	-0.048	32.762	0.000	0.000	0.000	0.000	0.000	0.000
303	A	303	TYR	0	0.066	0.004	28.978	0.003	0.003	0.000	0.000	0.000	0.000
304	A	304	GLU	-1	-0.845	-0.937	32.505	0.032	0.032	0.000	0.000	0.000	0.000
305	A	305	GLU	-1	-0.973	-1.002	33.683	0.014	0.014	0.000	0.000	0.000	0.000
306	A	306	GLU	-1	-0.947	-0.964	34.232	0.029	0.029	0.000	0.000	0.000	0.000
307	A	307	LEU	0	-0.055	-0.025	30.197	0.002	0.002	0.000	0.000	0.000	0.000
308	A	308	VAL	0	-0.052	-0.016	34.859	0.001	0.001	0.000	0.000	0.000	0.000
309	A	309	LYS	1	0.928	0.972	37.897	-0.031	-0.031	0.000	0.000	0.000	0.000
310	A	310	ASP	-1	-0.823	-0.882	36.024	0.040	0.040	0.000	0.000	0.000	0.000
311	A	311	PRO	0	0.015	-0.005	38.056	0.000	0.000	0.000	0.000	0.000	0.000
312	A	312	ARG	1	0.820	0.882	35.525	-0.045	-0.045	0.000	0.000	0.000	0.000
313	A	313	ILE	0	-0.006	0.015	32.338	0.000	0.000	0.000	0.000	0.000	0.000
314	A	314	ALA	0	0.064	0.028	35.539	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	315	ALA	0	-0.020	0.003	38.114	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	316	THR	0	-0.028	-0.020	32.218	0.000	0.000	0.000	0.000	0.000	0.000
317	A	317	MET	0	0.011	0.026	32.124	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	318	GLU	-1	-0.847	-0.910	35.494	0.014	0.014	0.000	0.000	0.000	0.000
319	A	319	ASN	0	-0.020	-0.030	37.360	-0.004	-0.004	0.000	0.000	0.000	0.000
320	A	320	ALA	0	-0.020	-0.009	33.047	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	321	GLN	0	-0.068	-0.037	35.000	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	322	LYS	1	0.825	0.898	36.973	-0.016	-0.016	0.000	0.000	0.000	0.000
323	A	323	GLY	0	0.001	0.010	36.334	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	324	GLU	-1	-0.879	-0.920	34.665	0.006	0.006	0.000	0.000	0.000	0.000
325	A	325	ILE	0	0.048	0.014	29.365	0.003	0.003	0.000	0.000	0.000	0.000
326	A	326	MET	0	-0.025	-0.009	27.491	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	327	PRO	0	0.029	0.020	28.680	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	328	ASN	0	-0.006	0.000	24.688	0.002	0.002	0.000	0.000	0.000	0.000
329	A	329	ILE	0	0.016	0.009	25.665	-0.007	-0.007	0.000	0.000	0.000	0.000
330	A	330	PRO	0	0.033	0.016	25.297	0.005	0.005	0.000	0.000	0.000	0.000
331	A	331	GLN	0	0.074	0.015	27.034	0.005	0.005	0.000	0.000	0.000	0.000
332	A	332	MET	0	0.012	0.018	28.895	0.001	0.001	0.000	0.000	0.000	0.000
333	A	333	SER	0	-0.068	-0.023	28.371	0.003	0.003	0.000	0.000	0.000	0.000
334	A	334	ALA	0	0.027	0.005	30.301	0.002	0.002	0.000	0.000	0.000	0.000
335	A	335	PHE	0	-0.002	0.006	33.591	0.000	0.000	0.000	0.000	0.000	0.000
336	A	336	TRP	0	0.028	0.006	29.705	0.001	0.001	0.000	0.000	0.000	0.000
337	A	337	TYR	0	-0.029	-0.016	33.887	0.002	0.002	0.000	0.000	0.000	0.000
338	A	338	ALA	0	0.012	0.023	35.777	0.000	0.000	0.000	0.000	0.000	0.000
339	A	339	VAL	0	0.035	0.006	37.940	0.000	0.000	0.000	0.000	0.000	0.000
340	A	340	ARG	1	0.865	0.930	32.777	-0.029	-0.029	0.000	0.000	0.000	0.000
341	A	341	THR	0	0.013	0.003	39.002	0.001	0.001	0.000	0.000	0.000	0.000
342	A	342	ALA	0	0.019	0.023	41.861	0.000	0.000	0.000	0.000	0.000	0.000
343	A	343	VAL	0	0.009	-0.009	41.913	0.000	0.000	0.000	0.000	0.000	0.000
344	A	344	ILE	0	0.034	0.022	41.038	0.000	0.000	0.000	0.000	0.000	0.000
345	A	345	ASN	0	-0.014	-0.019	44.796	0.001	0.001	0.000	0.000	0.000	0.000
346	A	346	ALA	0	0.022	0.019	47.220	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	347	ALA	0	-0.030	-0.022	47.099	0.000	0.000	0.000	0.000	0.000	0.000
348	A	348	SER	0	-0.122	-0.045	48.893	0.000	0.000	0.000	0.000	0.000	0.000
349	A	349	GLY	0	0.007	-0.005	50.633	0.000	0.000	0.000	0.000	0.000	0.000
350	A	350	ARG	1	0.868	0.932	49.202	-0.016	-0.016	0.000	0.000	0.000	0.000
351	A	351	GLN	0	0.030	0.034	48.413	0.000	0.000	0.000	0.000	0.000	0.000
352	A	352	THR	0	-0.026	-0.001	52.298	0.001	0.001	0.000	0.000	0.000	0.000
353	A	353	VAL	0	0.082	0.030	49.372	0.000	0.000	0.000	0.000	0.000	0.000
354	A	354	ASP	-1	-0.868	-0.949	49.743	0.004	0.004	0.000	0.000	0.000	0.000
355	A	355	GLU	-1	-0.890	-0.970	50.552	0.006	0.006	0.000	0.000	0.000	0.000
356	A	356	ALA	0	0.001	0.024	46.754	0.000	0.000	0.000	0.000	0.000	0.000
357	A	357	LEU	0	-0.013	-0.004	44.328	0.000	0.000	0.000	0.000	0.000	0.000
358	A	358	LYS	1	0.946	0.975	45.562	-0.004	-0.004	0.000	0.000	0.000	0.000
359	A	359	ASP	-1	-0.910	-0.949	44.424	0.007	0.007	0.000	0.000	0.000	0.000
360	A	360	ALA	0	0.024	0.015	41.669	0.000	0.000	0.000	0.000	0.000	0.000
361	A	361	GLN	0	0.022	-0.008	41.409	0.000	0.000	0.000	0.000	0.000	0.000
362	A	362	THR	0	-0.020	-0.011	42.281	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	363	ARG	1	0.897	0.941	40.005	-0.005	-0.005	0.000	0.000	0.000	0.000
364	A	364	ILE	0	-0.029	0.001	36.734	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	365	LYS	1	0.885	0.935	38.003	0.004	0.004	0.000	0.000	0.000	0.000
366	A	366	GLU	-1	-0.868	-0.936	39.787	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	367	ALA	0	0.023	0.014	35.433	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	368	LEU	0	-0.035	-0.022	34.042	-0.002	-0.002	0.000	0.000	0.000	0.000
369	A	369	ALA	0	-0.031	-0.012	35.711	-0.003	-0.003	0.000	0.000	0.000	0.000
370	A	370	VAL	0	0.049	0.025	36.717	-0.002	-0.002	0.000	0.000	0.000	0.000
371	A	371	GLN	0	-0.019	0.000	29.509	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	372	LYS	1	0.830	0.919	33.208	0.025	0.025	0.000	0.000	0.000	0.000
373	A	373	PHE	0	0.038	0.023	34.640	-0.002	-0.002	0.000	0.000	0.000	0.000
374	A	374	PHE	0	-0.002	-0.007	30.550	-0.002	-0.002	0.000	0.000	0.000	0.000
375	A	375	LEU	0	-0.039	-0.010	29.288	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	376	GLU	-1	-0.878	-0.952	32.637	-0.027	-0.027	0.000	0.000	0.000	0.000
377	A	377	GLU	-1	-0.780	-0.887	35.465	-0.021	-0.021	0.000	0.000	0.000	0.000
378	A	378	ILE	0	-0.005	-0.008	31.119	0.000	0.000	0.000	0.000	0.000	0.000
379	A	379	GLN	0	-0.052	-0.024	29.802	0.000	0.000	0.000	0.000	0.000	0.000
380	A	380	LEU	0	0.004	0.007	33.806	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	381	GLY	0	-0.022	-0.016	35.887	0.000	0.000	0.000	0.000	0.000	0.000
382	A	382	GLU	-1	-0.965	-0.999	29.232	-0.046	-0.046	0.000	0.000	0.000	0.000
383	A	383	GLU	-1	-0.982	-0.969	33.654	-0.046	-0.046	0.000	0.000	0.000	0.000
384	A	384	LEU	0	-0.024	0.014	35.392	0.003	0.003	0.000	0.000	0.000	0.000
385	A	385	LEU	0	-0.001	-0.012	33.422	0.000	0.000	0.000	0.000	0.000	0.000
386	A	386	ALA	0	-0.033	-0.019	36.400	0.002	0.002	0.000	0.000	0.000	0.000
387	A	387	GLN	0	-0.051	-0.057	37.914	-0.004	-0.004	0.000	0.000	0.000	0.000
388	A	388	GLY	0	-0.061	-0.044	39.442	0.002	0.002	0.000	0.000	0.000	0.000
389	A	389	ASP	-1	-0.947	-0.961	41.380	-0.027	-0.027	0.000	0.000	0.000	0.000
390	A	390	TYR	0	-0.033	-0.016	38.654	0.002	0.002	0.000	0.000	0.000	0.000
391	A	391	GLU	-1	-0.847	-0.948	40.495	-0.020	-0.020	0.000	0.000	0.000	0.000
392	A	392	LYS	1	0.837	0.966	41.994	0.024	0.024	0.000	0.000	0.000	0.000
393	A	393	GLY	0	0.099	0.028	39.823	0.001	0.001	0.000	0.000	0.000	0.000
394	A	394	VAL	0	-0.009	0.003	39.030	0.000	0.000	0.000	0.000	0.000	0.000
395	A	395	ASP	-1	-0.881	-0.947	41.033	-0.013	-0.013	0.000	0.000	0.000	0.000
396	A	396	HIS	0	-0.102	-0.043	38.903	0.000	0.000	0.000	0.000	0.000	0.000
397	A	397	LEU	0	0.094	0.032	34.677	0.001	0.001	0.000	0.000	0.000	0.000
398	A	398	THR	0	-0.101	-0.044	37.939	0.002	0.002	0.000	0.000	0.000	0.000
399	A	399	ASN	0	-0.019	-0.009	40.566	0.003	0.003	0.000	0.000	0.000	0.000
400	A	400	ALA	0	-0.017	-0.004	35.349	0.001	0.001	0.000	0.000	0.000	0.000
401	A	401	ILE	0	-0.039	-0.037	36.441	0.002	0.002	0.000	0.000	0.000	0.000
402	A	402	ALA	0	-0.027	-0.004	37.849	0.002	0.002	0.000	0.000	0.000	0.000
403	A	403	VAL	0	-0.025	-0.006	36.678	0.002	0.002	0.000	0.000	0.000	0.000
404	A	404	CYS	0	-0.063	-0.018	33.852	0.002	0.002	0.000	0.000	0.000	0.000
405	A	405	GLY	0	0.022	0.012	36.793	0.001	0.001	0.000	0.000	0.000	0.000
406	A	406	GLN	0	-0.062	-0.041	34.235	0.000	0.000	0.000	0.000	0.000	0.000
407	A	407	PRO	0	0.082	0.045	34.211	0.001	0.001	0.000	0.000	0.000	0.000
408	A	408	GLN	0	0.005	0.019	33.122	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	409	GLN	0	0.006	-0.015	28.071	-0.003	-0.003	0.000	0.000	0.000	0.000
410	A	410	LEU	0	0.031	0.013	30.310	-0.002	-0.002	0.000	0.000	0.000	0.000
411	A	411	LEU	0	0.046	0.007	31.726	-0.003	-0.003	0.000	0.000	0.000	0.000
412	A	412	GLN	0	-0.054	-0.034	29.422	0.001	0.001	0.000	0.000	0.000	0.000
413	A	413	VAL	0	0.017	0.015	27.256	-0.002	-0.002	0.000	0.000	0.000	0.000
414	A	414	LEU	0	0.023	0.000	29.633	-0.004	-0.004	0.000	0.000	0.000	0.000
415	A	415	GLN	0	-0.083	-0.020	32.694	0.000	0.000	0.000	0.000	0.000	0.000
416	A	416	GLN	0	-0.101	-0.039	28.330	0.002	0.002	0.000	0.000	0.000	0.000
417	A	417	THR	0	0.011	0.031	28.974	-0.003	-0.003	0.000	0.000	0.000	0.000
418	A	418	LEU	0	0.088	0.005	31.269	0.001	0.001	0.000	0.000	0.000	0.000
419	A	419	PRO	0	-0.018	0.021	33.961	0.001	0.001	0.000	0.000	0.000	0.000
420	A	420	PRO	0	0.070	0.025	37.024	0.002	0.002	0.000	0.000	0.000	0.000
421	A	421	PRO	0	-0.022	-0.025	39.409	0.001	0.001	0.000	0.000	0.000	0.000
422	A	422	VAL	0	0.047	0.022	39.433	0.001	0.001	0.000	0.000	0.000	0.000
423	A	423	PHE	0	0.027	0.023	36.044	0.001	0.001	0.000	0.000	0.000	0.000
424	A	424	GLN	0	-0.025	-0.013	39.629	0.002	0.002	0.000	0.000	0.000	0.000
425	A	425	MET	0	0.021	0.017	43.214	0.001	0.001	0.000	0.000	0.000	0.000
426	A	426	LEU	0	0.032	0.030	37.472	0.001	0.001	0.000	0.000	0.000	0.000
427	A	427	LEU	0	-0.026	-0.016	40.210	0.001	0.001	0.000	0.000	0.000	0.000
428	A	428	THR	0	-0.105	-0.100	43.237	0.001	0.001	0.000	0.000	0.000	0.000
429	A	429	LYS	1	0.855	0.935	44.270	0.013	0.013	0.000	0.000	0.000	0.000
430	A	430	LEU	-1	-0.970	-0.953	40.499	-0.003	-0.003	0.000	0.000	0.000	0.000

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