FMO DATABASE

FMODB ID: Q18JY

Calculation Name: 5AWF-A-Xray323

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5AWF

Chain ID: A

ChEMBL ID:

UniProt ID: P77522

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	388
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-6548803.03155
FMO2-HF: Nuclear repulsion	6396477.930265
FMO2-HF: Total energy	-152325.101285
FMO2-MP2: Total energy	-152763.773952

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:33:ACE )

Summations of interaction energy for fragment #1(A:33: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.
-0.044000000000001	2.408	0.496	-1.26	-1.687	-0.004

Interaction energy analysis for fragmet #1(A:33:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.020 / q_NPA : -0.002

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	35	ALA	0	-0.022	0.018	3.825	0.534	1.790	-0.006	-0.609	-0.642	-0.001
4	A	36	LYS	1	0.973	0.974	5.735	0.268	0.268	0.000	0.000	0.000	0.000
5	A	37	GLY	0	-0.056	-0.033	8.799	-0.047	-0.047	0.000	0.000	0.000	0.000
6	A	38	ILE	0	0.078	0.041	9.752	-0.142	-0.142	0.000	0.000	0.000	0.000
7	A	39	ASN	0	0.048	0.022	11.882	0.040	0.040	0.000	0.000	0.000	0.000
8	A	40	GLU	-1	-0.771	-0.880	15.232	-0.220	-0.220	0.000	0.000	0.000	0.000
9	A	41	GLU	-1	-0.914	-0.970	17.261	-0.234	-0.234	0.000	0.000	0.000	0.000
10	A	42	VAL	0	-0.034	-0.001	10.505	-0.018	-0.018	0.000	0.000	0.000	0.000
11	A	43	VAL	0	-0.003	0.000	13.260	-0.062	-0.062	0.000	0.000	0.000	0.000
12	A	44	ARG	1	0.834	0.880	14.661	0.196	0.196	0.000	0.000	0.000	0.000
13	A	45	ALA	0	-0.008	0.030	13.687	0.021	0.021	0.000	0.000	0.000	0.000
14	A	46	ILE	0	-0.068	-0.032	9.762	-0.012	-0.012	0.000	0.000	0.000	0.000
15	A	47	SER	0	-0.031	-0.039	13.049	0.041	0.041	0.000	0.000	0.000	0.000
16	A	48	ALA	0	0.032	0.010	16.525	0.001	0.001	0.000	0.000	0.000	0.000
17	A	49	LYS	1	0.939	0.988	12.281	0.412	0.412	0.000	0.000	0.000	0.000
18	A	50	ARG	1	0.873	0.936	10.657	0.583	0.583	0.000	0.000	0.000	0.000
19	A	51	ASN	0	0.014	0.005	17.810	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	52	GLU	-1	-0.774	-0.850	16.639	-0.336	-0.336	0.000	0.000	0.000	0.000
21	A	53	PRO	0	0.020	0.011	21.169	0.009	0.009	0.000	0.000	0.000	0.000
22	A	54	GLU	-1	-0.886	-0.959	23.064	-0.143	-0.143	0.000	0.000	0.000	0.000
23	A	55	TRP	0	0.011	0.005	22.781	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	56	MET	0	0.000	0.022	17.530	0.004	0.004	0.000	0.000	0.000	0.000
25	A	57	LEU	0	0.024	0.013	19.811	-0.020	-0.020	0.000	0.000	0.000	0.000
26	A	58	GLU	-1	-0.895	-0.968	20.379	-0.148	-0.148	0.000	0.000	0.000	0.000
27	A	59	PHE	0	0.023	0.024	17.868	0.001	0.001	0.000	0.000	0.000	0.000
28	A	60	ARG	1	0.765	0.850	13.172	0.415	0.415	0.000	0.000	0.000	0.000
29	A	61	LEU	0	-0.015	-0.007	17.967	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	62	ASN	0	-0.059	-0.041	20.206	0.001	0.001	0.000	0.000	0.000	0.000
31	A	63	ALA	0	-0.010	0.010	17.268	0.012	0.012	0.000	0.000	0.000	0.000
32	A	64	TYR	0	0.039	0.004	15.207	0.005	0.005	0.000	0.000	0.000	0.000
33	A	65	ARG	1	0.901	0.942	17.596	0.177	0.177	0.000	0.000	0.000	0.000
34	A	66	ALA	0	0.015	0.010	21.022	0.016	0.016	0.000	0.000	0.000	0.000
35	A	67	TRP	0	-0.033	-0.020	13.352	-0.010	-0.010	0.000	0.000	0.000	0.000
36	A	68	LEU	0	-0.069	-0.028	17.559	0.010	0.010	0.000	0.000	0.000	0.000
37	A	69	GLU	-1	-0.965	-0.972	19.760	-0.084	-0.084	0.000	0.000	0.000	0.000
38	A	70	MET	0	-0.147	-0.034	19.681	0.009	0.009	0.000	0.000	0.000	0.000
39	A	71	GLU	-1	-0.924	-0.959	20.380	-0.033	-0.033	0.000	0.000	0.000	0.000
40	A	72	GLU	-1	-0.952	-0.981	15.092	-0.022	-0.022	0.000	0.000	0.000	0.000
41	A	73	PRO	0	-0.047	-0.001	17.802	0.014	0.014	0.000	0.000	0.000	0.000
42	A	74	HIS	0	0.096	-0.009	17.762	0.011	0.011	0.000	0.000	0.000	0.000
43	A	75	TRP	0	-0.088	-0.023	21.573	0.009	0.009	0.000	0.000	0.000	0.000
44	A	76	LEU	0	-0.040	0.003	18.703	0.001	0.001	0.000	0.000	0.000	0.000
45	A	77	LYS	1	0.888	0.933	22.406	-0.038	-0.038	0.000	0.000	0.000	0.000
46	A	78	ALA	0	0.003	-0.001	21.368	0.008	0.008	0.000	0.000	0.000	0.000
47	A	79	HIS	0	0.048	0.042	14.166	0.030	0.030	0.000	0.000	0.000	0.000
48	A	80	NME	0	0.000	0.012	18.221	0.012	0.012	0.000	0.000	0.000	0.000
49	A	156	ACE	0	0.020	-0.006	25.619	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	157	GLU	-1	-0.929	-0.971	26.496	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	158	LYS	1	0.896	0.941	28.052	0.016	0.016	0.000	0.000	0.000	0.000
52	A	159	LEU	0	-0.067	-0.003	29.791	0.000	0.000	0.000	0.000	0.000	0.000
53	A	160	ALA	0	0.020	0.020	31.549	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	161	GLU	-1	-0.848	-0.935	30.976	-0.036	-0.036	0.000	0.000	0.000	0.000
55	A	162	GLN	0	-0.015	-0.025	34.090	0.000	0.000	0.000	0.000	0.000	0.000
56	A	163	GLY	0	-0.010	-0.035	33.905	0.000	0.000	0.000	0.000	0.000	0.000
57	A	164	ILE	0	-0.016	-0.011	28.475	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	165	ILE	0	-0.022	0.003	24.847	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	166	PHE	0	0.006	0.000	20.999	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	167	CYS	0	-0.006	-0.007	21.091	0.004	0.004	0.000	0.000	0.000	0.000
61	A	168	SER	0	0.048	0.032	15.520	-0.013	-0.013	0.000	0.000	0.000	0.000
62	A	169	PHE	0	0.049	0.032	14.506	0.018	0.018	0.000	0.000	0.000	0.000
63	A	170	GLY	0	0.027	0.001	16.102	0.005	0.005	0.000	0.000	0.000	0.000
64	A	171	GLU	-1	-0.895	-0.965	17.363	-0.112	-0.112	0.000	0.000	0.000	0.000
65	A	172	ALA	0	0.028	0.022	20.190	0.013	0.013	0.000	0.000	0.000	0.000
66	A	173	ILE	0	-0.101	-0.046	18.577	0.009	0.009	0.000	0.000	0.000	0.000
67	A	174	HIS	0	-0.125	-0.077	21.466	0.008	0.008	0.000	0.000	0.000	0.000
68	A	175	ASP	-1	-0.862	-0.918	23.232	-0.104	-0.104	0.000	0.000	0.000	0.000
69	A	176	HIS	0	-0.040	-0.019	24.990	0.007	0.007	0.000	0.000	0.000	0.000
70	A	177	PRO	0	0.043	0.033	25.262	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	178	GLU	-1	-0.914	-0.979	26.337	-0.094	-0.094	0.000	0.000	0.000	0.000
72	A	179	LEU	0	-0.030	-0.013	27.216	0.001	0.001	0.000	0.000	0.000	0.000
73	A	180	VAL	0	0.042	0.019	21.473	0.001	0.001	0.000	0.000	0.000	0.000
74	A	181	ARG	1	0.922	0.964	24.638	0.107	0.107	0.000	0.000	0.000	0.000
75	A	182	LYS	1	0.865	0.939	26.160	0.071	0.071	0.000	0.000	0.000	0.000
76	A	183	TYR	0	-0.035	-0.057	25.982	0.006	0.006	0.000	0.000	0.000	0.000
77	A	184	LEU	0	-0.022	0.012	19.205	0.000	0.000	0.000	0.000	0.000	0.000
78	A	185	GLY	0	-0.039	-0.015	22.551	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	186	THR	0	-0.037	-0.017	23.302	0.012	0.012	0.000	0.000	0.000	0.000
80	A	187	VAL	0	-0.053	-0.020	24.416	0.009	0.009	0.000	0.000	0.000	0.000
81	A	188	VAL	0	-0.027	-0.011	19.863	0.009	0.009	0.000	0.000	0.000	0.000
82	A	189	PRO	0	0.020	0.024	21.343	-0.018	-0.018	0.000	0.000	0.000	0.000
83	A	190	GLY	0	0.058	0.024	19.432	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	191	ASN	0	-0.022	-0.042	19.674	0.011	0.011	0.000	0.000	0.000	0.000
85	A	192	ASP	-1	-0.830	-0.887	20.869	-0.071	-0.071	0.000	0.000	0.000	0.000
86	A	193	ASN	0	-0.027	-0.033	18.146	0.008	0.008	0.000	0.000	0.000	0.000
87	A	194	PHE	0	0.123	0.046	13.979	-0.026	-0.026	0.000	0.000	0.000	0.000
88	A	195	PHE	0	0.064	0.015	12.136	-0.032	-0.032	0.000	0.000	0.000	0.000
89	A	196	ALA	0	0.003	0.010	13.750	-0.046	-0.046	0.000	0.000	0.000	0.000
90	A	197	ALA	0	-0.049	-0.022	16.258	-0.026	-0.026	0.000	0.000	0.000	0.000
91	A	198	LEU	0	-0.022	-0.018	9.797	-0.034	-0.034	0.000	0.000	0.000	0.000
92	A	199	ASN	0	-0.093	-0.048	11.658	-0.091	-0.091	0.000	0.000	0.000	0.000
93	A	200	ALA	0	-0.006	0.002	12.834	-0.030	-0.030	0.000	0.000	0.000	0.000
94	A	201	ALA	0	0.013	-0.002	14.115	-0.012	-0.012	0.000	0.000	0.000	0.000
95	A	202	VAL	0	-0.017	-0.011	8.335	-0.054	-0.054	0.000	0.000	0.000	0.000
96	A	203	ALA	0	0.003	0.019	9.669	-0.193	-0.193	0.000	0.000	0.000	0.000
97	A	204	SER	0	-0.076	-0.036	9.725	0.098	0.098	0.000	0.000	0.000	0.000
98	A	205	ASP	-1	-0.879	-0.946	8.873	-0.481	-0.481	0.000	0.000	0.000	0.000
99	A	206	GLY	0	0.046	0.016	11.274	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	207	THR	0	-0.034	-0.008	14.159	0.017	0.017	0.000	0.000	0.000	0.000
101	A	208	PHE	0	-0.003	-0.004	17.770	0.000	0.000	0.000	0.000	0.000	0.000
102	A	209	ILE	0	0.031	0.004	21.131	0.010	0.010	0.000	0.000	0.000	0.000
103	A	210	TYR	0	-0.049	-0.020	24.426	0.000	0.000	0.000	0.000	0.000	0.000
104	A	211	VAL	0	0.012	0.005	27.882	0.003	0.003	0.000	0.000	0.000	0.000
105	A	212	PRO	0	-0.009	0.019	31.120	0.000	0.000	0.000	0.000	0.000	0.000
106	A	213	LYS	1	0.896	0.919	34.375	0.047	0.047	0.000	0.000	0.000	0.000
107	A	214	GLY	0	-0.014	-0.004	37.557	0.001	0.001	0.000	0.000	0.000	0.000
108	A	215	VAL	0	-0.060	-0.006	34.780	0.003	0.003	0.000	0.000	0.000	0.000
109	A	216	ARG	1	0.930	0.961	35.477	0.016	0.016	0.000	0.000	0.000	0.000
110	A	217	CYS	0	-0.043	-0.022	30.672	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	218	PRO	0	-0.033	-0.002	33.015	0.003	0.003	0.000	0.000	0.000	0.000
112	A	219	MET	0	0.004	0.001	30.214	0.003	0.003	0.000	0.000	0.000	0.000
113	A	220	GLU	-1	-0.910	-0.955	28.383	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	221	LEU	0	-0.018	-0.005	24.783	0.000	0.000	0.000	0.000	0.000	0.000
115	A	222	SER	0	0.060	0.023	22.457	0.004	0.004	0.000	0.000	0.000	0.000
116	A	223	THR	0	-0.042	-0.016	16.998	0.002	0.002	0.000	0.000	0.000	0.000
117	A	224	TYR	0	-0.100	-0.046	17.645	0.010	0.010	0.000	0.000	0.000	0.000
118	A	225	PHE	0	0.020	0.002	16.591	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	226	ARG	1	0.940	0.968	17.149	-0.063	-0.063	0.000	0.000	0.000	0.000
120	A	227	ILE	0	-0.046	-0.015	12.436	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	228	ASN	0	0.031	-0.001	15.916	0.033	0.033	0.000	0.000	0.000	0.000
122	A	229	ALA	0	-0.044	-0.007	12.480	0.012	0.012	0.000	0.000	0.000	0.000
123	A	230	GLU	-1	-0.846	-0.941	9.229	0.775	0.775	0.000	0.000	0.000	0.000
124	A	231	LYS	1	0.900	0.958	8.081	-0.253	-0.253	0.000	0.000	0.000	0.000
125	A	232	THR	0	0.022	-0.008	6.665	0.295	0.295	0.000	0.000	0.000	0.000
126	A	233	GLY	0	-0.008	-0.002	3.767	0.005	0.159	0.001	-0.025	-0.129	0.000
127	A	234	GLN	0	-0.033	-0.011	2.800	0.186	1.078	0.498	-0.582	-0.808	-0.003
128	A	235	PHE	0	0.037	0.016	5.394	0.060	0.101	0.000	-0.007	-0.033	0.000
129	A	236	GLU	-1	-0.934	-0.966	8.265	-0.194	-0.194	0.000	0.000	0.000	0.000
130	A	237	ARG	1	0.889	0.934	11.274	0.252	0.252	0.000	0.000	0.000	0.000
131	A	238	THR	0	0.006	0.010	15.011	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	239	ILE	0	-0.019	-0.002	18.001	0.006	0.006	0.000	0.000	0.000	0.000
133	A	240	LEU	0	-0.005	0.006	21.509	0.004	0.004	0.000	0.000	0.000	0.000
134	A	241	VAL	0	0.006	-0.006	24.495	0.003	0.003	0.000	0.000	0.000	0.000
135	A	242	ALA	0	0.023	0.010	27.911	0.002	0.002	0.000	0.000	0.000	0.000
136	A	243	ASP	-1	-0.790	-0.904	31.155	-0.048	-0.048	0.000	0.000	0.000	0.000
137	A	244	GLU	-1	-0.968	-0.995	34.184	-0.032	-0.032	0.000	0.000	0.000	0.000
138	A	245	ASP	-1	-0.944	-0.959	37.687	-0.026	-0.026	0.000	0.000	0.000	0.000
139	A	246	SER	0	-0.021	0.018	33.537	0.001	0.001	0.000	0.000	0.000	0.000
140	A	247	TYR	0	-0.022	-0.021	33.528	0.002	0.002	0.000	0.000	0.000	0.000
141	A	248	VAL	0	0.040	0.021	27.934	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	249	SER	0	0.003	0.010	29.011	0.000	0.000	0.000	0.000	0.000	0.000
143	A	250	TYR	0	-0.006	-0.024	18.886	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	251	ILE	0	-0.013	-0.007	22.459	0.004	0.004	0.000	0.000	0.000	0.000
145	A	252	GLU	-1	-0.733	-0.855	17.177	-0.042	-0.042	0.000	0.000	0.000	0.000
146	A	253	GLY	0	0.010	-0.005	16.624	0.010	0.010	0.000	0.000	0.000	0.000
147	A	254	CYS	0	-0.069	-0.025	13.588	0.013	0.013	0.000	0.000	0.000	0.000
148	A	255	SER	0	0.054	0.017	15.964	0.003	0.003	0.000	0.000	0.000	0.000
149	A	256	ALA	0	-0.018	-0.003	12.723	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	257	PRO	0	0.051	0.031	14.096	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	258	VAL	0	-0.047	-0.025	10.831	0.073	0.073	0.000	0.000	0.000	0.000
152	A	259	ARG	1	0.931	0.975	6.921	-1.227	-1.227	0.000	0.000	0.000	0.000
153	A	260	ASP	-1	-0.897	-0.934	11.041	0.294	0.294	0.000	0.000	0.000	0.000
154	A	261	SER	0	-0.026	-0.011	7.350	-0.044	-0.044	0.000	0.000	0.000	0.000
155	A	262	TYR	0	-0.007	-0.016	9.735	0.032	0.032	0.000	0.000	0.000	0.000
156	A	263	GLN	0	-0.015	0.003	3.546	-0.476	-0.367	0.003	-0.037	-0.075	0.000
157	A	264	LEU	0	-0.011	-0.004	6.120	-0.191	-0.191	0.000	0.000	0.000	0.000
158	A	265	HIS	0	-0.038	-0.014	6.920	-0.090	-0.090	0.000	0.000	0.000	0.000
159	A	266	ALA	0	0.014	0.009	9.228	0.001	0.001	0.000	0.000	0.000	0.000
160	A	267	ALA	0	0.039	0.022	11.358	-0.085	-0.085	0.000	0.000	0.000	0.000
161	A	268	VAL	0	-0.025	-0.016	13.177	0.025	0.025	0.000	0.000	0.000	0.000
162	A	269	VAL	0	-0.015	-0.002	16.281	-0.009	-0.009	0.000	0.000	0.000	0.000
163	A	270	GLU	-1	-0.783	-0.897	19.110	-0.127	-0.127	0.000	0.000	0.000	0.000
164	A	271	VAL	0	0.025	0.012	22.302	0.000	0.000	0.000	0.000	0.000	0.000
165	A	272	ILE	0	-0.018	-0.010	25.355	0.003	0.003	0.000	0.000	0.000	0.000
166	A	273	ILE	0	0.004	0.007	28.674	0.001	0.001	0.000	0.000	0.000	0.000
167	A	274	HIS	0	0.068	0.043	31.764	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	275	LYS	1	0.972	0.978	34.963	0.029	0.029	0.000	0.000	0.000	0.000
169	A	276	ASN	0	-0.010	-0.030	38.477	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	277	ALA	0	0.005	0.041	34.338	0.001	0.001	0.000	0.000	0.000	0.000
171	A	278	GLU	-1	-0.941	-0.994	33.813	-0.014	-0.014	0.000	0.000	0.000	0.000
172	A	279	VAL	0	-0.007	-0.011	27.482	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	280	LYS	1	0.867	0.922	29.143	0.004	0.004	0.000	0.000	0.000	0.000
174	A	281	TYR	0	-0.024	-0.022	19.193	-0.007	-0.007	0.000	0.000	0.000	0.000
175	A	282	SER	0	0.002	-0.008	24.527	0.006	0.006	0.000	0.000	0.000	0.000
176	A	283	THR	0	-0.056	-0.054	18.884	-0.007	-0.007	0.000	0.000	0.000	0.000
177	A	284	VAL	0	-0.001	0.003	20.571	0.006	0.006	0.000	0.000	0.000	0.000
178	A	285	GLN	0	-0.026	-0.018	15.027	-0.012	-0.012	0.000	0.000	0.000	0.000
179	A	286	ASN	0	-0.007	-0.006	17.654	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	287	TRP	0	0.003	-0.001	12.218	0.011	0.011	0.000	0.000	0.000	0.000
181	A	288	PHE	0	-0.001	-0.016	16.391	-0.017	-0.017	0.000	0.000	0.000	0.000
182	A	289	PRO	0	-0.050	-0.028	15.873	0.030	0.030	0.000	0.000	0.000	0.000
183	A	290	GLY	0	0.024	0.048	17.447	-0.016	-0.016	0.000	0.000	0.000	0.000
184	A	291	ASP	-1	-0.928	-0.968	19.535	0.206	0.206	0.000	0.000	0.000	0.000
185	A	292	ASN	0	-0.082	-0.064	20.181	-0.019	-0.019	0.000	0.000	0.000	0.000
186	A	293	ASN	0	0.081	0.054	14.268	-0.040	-0.040	0.000	0.000	0.000	0.000
187	A	294	THR	0	-0.014	0.015	12.059	-0.022	-0.022	0.000	0.000	0.000	0.000
188	A	295	GLY	0	-0.050	-0.038	15.148	-0.022	-0.022	0.000	0.000	0.000	0.000
189	A	296	GLY	0	0.098	-0.009	14.948	-0.019	-0.019	0.000	0.000	0.000	0.000
190	A	297	ILE	0	-0.031	-0.014	10.361	0.058	0.058	0.000	0.000	0.000	0.000
191	A	298	LEU	0	-0.001	0.005	10.712	-0.064	-0.064	0.000	0.000	0.000	0.000
192	A	299	ASN	0	0.030	0.024	11.432	-0.019	-0.019	0.000	0.000	0.000	0.000
193	A	300	PHE	0	-0.009	-0.003	12.994	-0.010	-0.010	0.000	0.000	0.000	0.000
194	A	301	VAL	0	0.017	0.012	14.041	-0.032	-0.032	0.000	0.000	0.000	0.000
195	A	302	THR	0	-0.020	0.000	16.294	0.013	0.013	0.000	0.000	0.000	0.000
196	A	303	LYS	1	0.880	0.959	17.996	0.005	0.005	0.000	0.000	0.000	0.000
197	A	304	ARG	1	0.803	0.877	20.942	0.082	0.082	0.000	0.000	0.000	0.000
198	A	305	ALA	0	0.041	0.034	24.288	-0.007	-0.007	0.000	0.000	0.000	0.000
199	A	306	LEU	0	-0.052	-0.028	27.065	0.004	0.004	0.000	0.000	0.000	0.000
200	A	307	CYS	0	-0.014	0.008	30.100	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	308	GLU	-1	-0.874	-0.943	33.349	-0.042	-0.042	0.000	0.000	0.000	0.000
202	A	309	GLY	0	0.051	0.026	35.174	0.001	0.001	0.000	0.000	0.000	0.000
203	A	310	GLU	-1	-0.965	-0.992	37.045	-0.022	-0.022	0.000	0.000	0.000	0.000
204	A	311	ASN	0	-0.062	-0.043	39.960	0.001	0.001	0.000	0.000	0.000	0.000
205	A	312	SER	0	-0.056	0.002	34.095	0.002	0.002	0.000	0.000	0.000	0.000
206	A	313	LYS	1	0.936	0.971	34.687	0.013	0.013	0.000	0.000	0.000	0.000
207	A	314	MET	0	-0.016	-0.008	26.175	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	315	SER	0	-0.004	-0.006	30.261	0.004	0.004	0.000	0.000	0.000	0.000
209	A	316	TRP	0	0.002	-0.025	22.579	0.000	0.000	0.000	0.000	0.000	0.000
210	A	317	THR	0	-0.007	-0.013	26.146	0.003	0.003	0.000	0.000	0.000	0.000
211	A	318	GLN	0	0.021	-0.009	22.586	0.006	0.006	0.000	0.000	0.000	0.000
212	A	319	SER	0	0.028	0.047	23.367	0.002	0.002	0.000	0.000	0.000	0.000
213	A	320	GLU	-1	-0.832	-0.919	17.948	0.057	0.057	0.000	0.000	0.000	0.000
214	A	321	THR	0	0.043	-0.002	19.747	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	322	GLY	0	0.023	0.016	18.513	0.013	0.013	0.000	0.000	0.000	0.000
216	A	323	SER	0	-0.026	-0.018	15.483	0.023	0.023	0.000	0.000	0.000	0.000
217	A	324	ALA	0	-0.043	0.011	15.002	-0.013	-0.013	0.000	0.000	0.000	0.000
218	A	325	ILE	0	0.040	0.036	15.787	-0.026	-0.026	0.000	0.000	0.000	0.000
219	A	326	THR	0	-0.013	-0.005	15.824	0.016	0.016	0.000	0.000	0.000	0.000
220	A	327	TRP	0	-0.041	-0.022	17.334	-0.010	-0.010	0.000	0.000	0.000	0.000
221	A	328	LYS	1	0.873	0.918	18.207	-0.041	-0.041	0.000	0.000	0.000	0.000
222	A	329	TYR	0	-0.045	-0.044	20.618	0.003	0.003	0.000	0.000	0.000	0.000
223	A	330	PRO	0	-0.007	0.022	21.971	-0.008	-0.008	0.000	0.000	0.000	0.000
224	A	331	SER	0	-0.017	-0.011	24.096	0.005	0.005	0.000	0.000	0.000	0.000
225	A	332	CYS	0	-0.010	0.018	27.077	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	333	ILE	0	-0.011	-0.005	29.066	0.002	0.002	0.000	0.000	0.000	0.000
227	A	334	LEU	0	0.007	-0.003	31.859	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	335	ARG	1	0.977	0.981	32.797	0.049	0.049	0.000	0.000	0.000	0.000
229	A	336	GLY	0	0.049	0.042	36.841	0.001	0.001	0.000	0.000	0.000	0.000
230	A	337	ASP	-1	-0.834	-0.882	38.988	-0.022	-0.022	0.000	0.000	0.000	0.000
231	A	338	ASN	0	-0.058	-0.050	41.682	0.001	0.001	0.000	0.000	0.000	0.000
232	A	339	SER	0	-0.013	-0.032	36.574	0.001	0.001	0.000	0.000	0.000	0.000
233	A	340	ILE	0	-0.032	-0.034	36.080	0.002	0.002	0.000	0.000	0.000	0.000
234	A	341	GLY	0	0.026	0.021	32.990	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	342	GLU	-1	-0.894	-0.959	32.050	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	343	PHE	0	-0.016	-0.016	25.325	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	344	TYR	0	0.015	0.013	29.068	0.003	0.003	0.000	0.000	0.000	0.000
238	A	345	SER	0	-0.047	-0.020	25.861	0.002	0.002	0.000	0.000	0.000	0.000
239	A	346	VAL	0	0.076	0.033	26.444	0.000	0.000	0.000	0.000	0.000	0.000
240	A	347	ALA	0	-0.001	-0.002	24.132	0.004	0.004	0.000	0.000	0.000	0.000
241	A	348	LEU	0	0.025	0.019	24.003	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	349	THR	0	-0.078	-0.044	22.714	0.006	0.006	0.000	0.000	0.000	0.000
243	A	350	SER	0	0.025	-0.001	23.526	-0.006	-0.006	0.000	0.000	0.000	0.000
244	A	351	GLY	0	0.104	0.048	23.556	0.009	0.009	0.000	0.000	0.000	0.000
245	A	352	HIS	0	0.033	-0.014	22.470	-0.012	-0.012	0.000	0.000	0.000	0.000
246	A	353	GLN	0	-0.006	0.031	19.401	-0.015	-0.015	0.000	0.000	0.000	0.000
247	A	354	GLN	0	0.004	-0.020	20.295	-0.026	-0.026	0.000	0.000	0.000	0.000
248	A	355	ALA	0	0.002	0.007	20.349	0.007	0.007	0.000	0.000	0.000	0.000
249	A	356	ASP	-1	-0.822	-0.886	21.710	0.016	0.016	0.000	0.000	0.000	0.000
250	A	357	THR	0	0.033	0.007	21.974	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	358	GLY	0	0.032	0.023	24.154	0.000	0.000	0.000	0.000	0.000	0.000
252	A	359	THR	0	-0.036	-0.008	25.742	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	360	LYS	1	0.923	0.960	26.328	0.019	0.019	0.000	0.000	0.000	0.000
254	A	361	MET	0	0.013	0.031	29.674	-0.005	-0.005	0.000	0.000	0.000	0.000
255	A	362	ILE	0	-0.013	-0.010	30.965	0.001	0.001	0.000	0.000	0.000	0.000
256	A	363	HIS	0	0.029	0.031	34.218	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	364	ILE	0	-0.042	-0.038	35.255	0.000	0.000	0.000	0.000	0.000	0.000
258	A	365	GLY	0	0.096	0.063	39.051	0.001	0.001	0.000	0.000	0.000	0.000
259	A	366	LYS	1	0.885	0.925	41.082	0.021	0.021	0.000	0.000	0.000	0.000
260	A	367	ASN	0	-0.020	-0.012	43.373	0.000	0.000	0.000	0.000	0.000	0.000
261	A	368	THR	0	0.008	0.049	38.922	0.001	0.001	0.000	0.000	0.000	0.000
262	A	369	LYS	1	0.913	0.951	39.515	0.008	0.008	0.000	0.000	0.000	0.000
263	A	370	SER	0	-0.014	-0.045	35.120	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	371	THR	0	-0.012	-0.005	35.501	0.001	0.001	0.000	0.000	0.000	0.000
265	A	372	ILE	0	-0.053	-0.018	31.557	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	373	ILE	0	0.066	0.043	32.716	0.001	0.001	0.000	0.000	0.000	0.000
267	A	374	SER	0	-0.027	-0.019	29.975	0.002	0.002	0.000	0.000	0.000	0.000
268	A	375	LYS	1	0.881	0.949	30.246	-0.022	-0.022	0.000	0.000	0.000	0.000
269	A	376	GLY	0	0.000	0.012	28.550	0.004	0.004	0.000	0.000	0.000	0.000
270	A	377	ILE	0	-0.015	-0.029	28.215	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	378	SER	0	-0.032	-0.032	27.739	0.008	0.008	0.000	0.000	0.000	0.000
272	A	379	ALA	0	0.109	0.052	28.022	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	380	GLY	0	0.037	0.057	28.075	0.006	0.006	0.000	0.000	0.000	0.000
274	A	381	HIS	0	-0.004	-0.015	27.395	-0.008	-0.008	0.000	0.000	0.000	0.000
275	A	382	SER	0	-0.050	-0.021	24.972	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	383	GLN	0	0.026	0.019	25.264	-0.016	-0.016	0.000	0.000	0.000	0.000
277	A	384	ASN	0	0.021	0.019	25.158	0.000	0.000	0.000	0.000	0.000	0.000
278	A	385	SER	0	-0.029	-0.023	26.020	-0.007	-0.007	0.000	0.000	0.000	0.000
279	A	386	TYR	0	0.086	0.045	26.594	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	387	ARG	1	0.805	0.880	26.620	-0.016	-0.016	0.000	0.000	0.000	0.000
281	A	388	GLY	0	0.031	0.011	27.823	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	389	LEU	0	-0.085	-0.046	30.210	0.000	0.000	0.000	0.000	0.000	0.000
283	A	390	VAL	0	0.045	0.039	32.555	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	391	LYS	1	0.932	0.963	35.103	0.024	0.024	0.000	0.000	0.000	0.000
285	A	392	ILE	0	0.011	0.011	36.795	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	393	MET	0	-0.022	-0.014	36.049	0.001	0.001	0.000	0.000	0.000	0.000
287	A	394	PRO	0	0.023	-0.016	40.843	0.001	0.001	0.000	0.000	0.000	0.000
288	A	395	THR	0	-0.036	-0.024	42.045	0.000	0.000	0.000	0.000	0.000	0.000
289	A	396	ALA	0	-0.029	0.024	41.057	0.000	0.000	0.000	0.000	0.000	0.000
290	A	397	THR	0	-0.015	-0.022	43.194	0.001	0.001	0.000	0.000	0.000	0.000
291	A	398	ASN	0	-0.012	-0.023	45.985	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	399	ALA	0	0.003	0.026	41.630	0.000	0.000	0.000	0.000	0.000	0.000
293	A	400	ARG	1	0.947	0.958	42.025	0.009	0.009	0.000	0.000	0.000	0.000
294	A	401	ASN	0	-0.004	-0.018	36.689	0.000	0.000	0.000	0.000	0.000	0.000
295	A	402	PHE	0	-0.013	0.021	38.958	0.000	0.000	0.000	0.000	0.000	0.000
296	A	403	THR	0	0.008	-0.010	34.941	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	404	GLN	0	0.007	0.007	36.160	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	405	CYS	0	-0.083	-0.048	33.130	0.000	0.000	0.000	0.000	0.000	0.000
299	A	406	ASP	-1	-0.778	-0.872	34.325	0.020	0.020	0.000	0.000	0.000	0.000
300	A	407	SER	0	-0.037	-0.027	32.907	0.003	0.003	0.000	0.000	0.000	0.000
301	A	408	MET	0	-0.023	0.003	32.815	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	409	LEU	0	-0.024	-0.015	32.496	0.004	0.004	0.000	0.000	0.000	0.000
303	A	410	ILE	0	0.009	0.001	31.534	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	411	GLY	0	0.036	0.013	33.164	0.004	0.004	0.000	0.000	0.000	0.000
305	A	412	ALA	0	-0.045	-0.042	35.598	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	413	ASN	0	-0.032	-0.012	32.447	-0.004	-0.004	0.000	0.000	0.000	0.000
307	A	414	CYS	0	0.004	0.058	30.085	0.001	0.001	0.000	0.000	0.000	0.000
308	A	415	GLY	0	-0.007	-0.017	30.079	-0.005	-0.005	0.000	0.000	0.000	0.000
309	A	416	ALA	0	0.010	0.019	29.852	0.004	0.004	0.000	0.000	0.000	0.000
310	A	417	HIS	1	0.768	0.857	28.886	-0.044	-0.044	0.000	0.000	0.000	0.000
311	A	418	THR	0	0.088	0.042	31.060	0.001	0.001	0.000	0.000	0.000	0.000
312	A	419	PHE	0	-0.064	-0.035	29.756	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	420	PRO	0	0.039	0.022	32.029	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	421	TYR	0	-0.023	-0.002	31.044	0.000	0.000	0.000	0.000	0.000	0.000
315	A	422	VAL	0	0.048	0.019	35.175	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	423	GLU	-1	-0.941	-0.963	35.480	-0.016	-0.016	0.000	0.000	0.000	0.000
317	A	424	CYS	0	-0.008	-0.001	39.268	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	425	ARG	1	0.949	0.970	39.277	0.020	0.020	0.000	0.000	0.000	0.000
319	A	426	ASN	0	0.016	0.051	44.174	0.001	0.001	0.000	0.000	0.000	0.000
320	A	427	ASN	0	0.035	0.006	46.284	0.000	0.000	0.000	0.000	0.000	0.000
321	A	428	SER	0	-0.033	-0.026	48.320	0.000	0.000	0.000	0.000	0.000	0.000
322	A	429	ALA	0	-0.040	-0.015	44.379	0.000	0.000	0.000	0.000	0.000	0.000
323	A	430	GLN	0	-0.034	-0.019	45.365	0.001	0.001	0.000	0.000	0.000	0.000
324	A	431	LEU	0	-0.026	-0.030	40.963	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	432	GLU	-1	-0.899	-0.930	42.313	0.004	0.004	0.000	0.000	0.000	0.000
326	A	433	HIS	0	-0.017	-0.025	35.769	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	434	GLU	-1	-0.903	-0.946	39.780	0.010	0.010	0.000	0.000	0.000	0.000
328	A	435	ALA	0	-0.026	-0.030	37.336	0.001	0.001	0.000	0.000	0.000	0.000
329	A	436	THR	0	0.009	0.018	37.985	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	437	THR	0	-0.006	-0.002	37.218	0.002	0.002	0.000	0.000	0.000	0.000
331	A	438	SER	0	-0.049	-0.028	37.348	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	439	ARG	1	0.883	0.930	37.299	-0.033	-0.033	0.000	0.000	0.000	0.000
333	A	440	ILE	0	0.059	0.045	35.114	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	441	GLY	0	-0.046	-0.030	38.996	0.001	0.001	0.000	0.000	0.000	0.000
335	A	442	GLU	-1	-0.805	-0.903	42.374	0.036	0.036	0.000	0.000	0.000	0.000
336	A	443	ASP	-1	-0.886	-0.946	44.040	0.028	0.028	0.000	0.000	0.000	0.000
337	A	444	GLN	0	-0.033	-0.024	41.944	0.000	0.000	0.000	0.000	0.000	0.000
338	A	445	LEU	0	0.058	0.038	38.849	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	446	PHE	0	0.040	0.015	42.453	0.000	0.000	0.000	0.000	0.000	0.000
340	A	447	TYR	0	-0.056	-0.023	45.626	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	448	CYS	0	-0.050	-0.030	42.299	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	449	LEU	0	0.043	0.028	41.210	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	450	GLN	0	-0.026	0.001	44.587	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	451	ARG	1	0.829	0.917	46.500	-0.027	-0.027	0.000	0.000	0.000	0.000
345	A	452	GLY	0	-0.039	-0.023	45.841	0.000	0.000	0.000	0.000	0.000	0.000
346	A	453	ILE	0	-0.061	-0.018	39.855	0.001	0.001	0.000	0.000	0.000	0.000
347	A	454	SER	0	0.036	0.009	37.804	0.000	0.000	0.000	0.000	0.000	0.000
348	A	455	GLU	-1	-0.864	-0.963	36.350	0.053	0.053	0.000	0.000	0.000	0.000
349	A	456	GLU	-1	-0.858	-0.928	32.317	0.070	0.070	0.000	0.000	0.000	0.000
350	A	457	ASP	-1	-0.921	-0.952	34.419	0.053	0.053	0.000	0.000	0.000	0.000
351	A	458	ALA	0	-0.047	-0.022	36.089	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	459	ILE	0	0.047	0.016	32.731	-0.003	-0.003	0.000	0.000	0.000	0.000
353	A	460	SER	0	0.002	0.002	32.229	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	461	MET	0	-0.043	-0.012	33.264	-0.003	-0.003	0.000	0.000	0.000	0.000
355	A	462	ILE	0	-0.030	-0.025	36.374	-0.003	-0.003	0.000	0.000	0.000	0.000
356	A	463	VAL	0	0.024	0.012	30.627	-0.003	-0.003	0.000	0.000	0.000	0.000
357	A	464	ASN	0	0.041	0.009	31.465	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	465	GLY	0	-0.059	-0.019	33.735	-0.003	-0.003	0.000	0.000	0.000	0.000
359	A	466	PHE	0	-0.027	-0.026	32.329	-0.003	-0.003	0.000	0.000	0.000	0.000
360	A	467	CYS	0	-0.028	-0.016	31.190	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	468	LYS	1	0.997	1.009	33.058	-0.021	-0.021	0.000	0.000	0.000	0.000
362	A	469	ASP	-1	-0.904	-0.928	35.261	0.015	0.015	0.000	0.000	0.000	0.000
363	A	470	VAL	0	-0.043	-0.005	29.237	-0.003	-0.003	0.000	0.000	0.000	0.000
364	A	471	PHE	0	0.006	-0.014	27.378	-0.002	-0.002	0.000	0.000	0.000	0.000
365	A	472	SER	0	-0.071	-0.077	31.523	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	473	GLU	-1	-0.922	-0.955	31.701	0.003	0.003	0.000	0.000	0.000	0.000
367	A	474	LEU	0	-0.075	-0.016	26.097	-0.003	-0.003	0.000	0.000	0.000	0.000
368	A	475	PRO	0	0.034	0.026	27.924	0.000	0.000	0.000	0.000	0.000	0.000
369	A	476	LEU	0	0.050	0.026	29.815	0.004	0.004	0.000	0.000	0.000	0.000
370	A	477	GLU	-1	-0.858	-0.932	28.714	0.017	0.017	0.000	0.000	0.000	0.000
371	A	478	PHE	0	0.038	-0.011	23.431	0.006	0.006	0.000	0.000	0.000	0.000
372	A	479	ALA	0	0.013	0.015	26.802	0.006	0.006	0.000	0.000	0.000	0.000
373	A	480	VAL	0	-0.039	-0.021	29.261	0.005	0.005	0.000	0.000	0.000	0.000
374	A	481	GLU	-1	-0.867	-0.911	22.984	0.073	0.073	0.000	0.000	0.000	0.000
375	A	482	ALA	0	-0.013	-0.014	24.722	0.009	0.009	0.000	0.000	0.000	0.000
376	A	483	GLN	0	-0.005	0.004	25.779	0.006	0.006	0.000	0.000	0.000	0.000
377	A	484	LYS	1	0.935	0.963	27.510	-0.053	-0.053	0.000	0.000	0.000	0.000
378	A	485	LEU	0	-0.043	-0.016	21.020	0.007	0.007	0.000	0.000	0.000	0.000
379	A	486	LEU	0	0.033	0.020	24.484	0.008	0.008	0.000	0.000	0.000	0.000
380	A	487	ALA	0	-0.025	-0.015	26.037	0.003	0.003	0.000	0.000	0.000	0.000
381	A	488	ILE	0	-0.022	-0.012	23.125	0.002	0.002	0.000	0.000	0.000	0.000
382	A	489	SER	0	-0.045	-0.012	22.769	0.010	0.010	0.000	0.000	0.000	0.000
383	A	490	LEU	0	-0.033	-0.023	24.395	0.002	0.002	0.000	0.000	0.000	0.000
384	A	491	GLU	-1	-0.913	-0.953	27.698	0.086	0.086	0.000	0.000	0.000	0.000
385	A	492	HIS	0	-0.021	-0.007	22.876	0.000	0.000	0.000	0.000	0.000	0.000
386	A	493	SER	0	-0.048	-0.028	23.996	0.008	0.008	0.000	0.000	0.000	0.000
387	A	494	VAL	0	-0.109	-0.049	26.081	-0.004	-0.004	0.000	0.000	0.000	0.000
388	A	495	GLY	-1	-0.933	-0.955	29.568	0.086	0.086	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:33:ACE )