FMO DATABASE

FMODB ID: 17ZQZ

Calculation Name: 2POZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2POZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q981H6

Base Structure: X-ray

Registration Date: 2023-09-20

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
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	382
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6380097.98723
FMO2-HF: Nuclear repulsion	6232763.148244
FMO2-HF: Total energy	-147334.838986
FMO2-MP2: Total energy	-147761.050249

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:3:LEU)

Summations of interaction energy for fragment #1(A:3:LEU)

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.
-13.629	-4.98	13.404	-7.251	-14.801	-0.017

Interaction energy analysis for fragmet #1(A:3:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.035 / q_NPA : 0.025

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	5	ILE	0	-0.006	0.001	3.791	-1.698	1.052	-0.025	-1.397	-1.328	0.006
4	A	6	THR	0	-0.024	-0.025	5.734	0.013	0.013	0.000	0.000	0.000	0.000
5	A	7	GLY	0	0.012	0.004	8.319	0.109	0.109	0.000	0.000	0.000	0.000
6	A	8	VAL	0	-0.049	-0.009	10.023	0.024	0.024	0.000	0.000	0.000	0.000
7	A	9	ASN	0	0.011	0.024	12.569	-0.020	-0.020	0.000	0.000	0.000	0.000
8	A	10	ILE	0	0.011	0.012	15.368	0.028	0.028	0.000	0.000	0.000	0.000
9	A	11	TYR	0	0.014	-0.007	15.274	-0.003	-0.003	0.000	0.000	0.000	0.000
10	A	12	LEU	0	-0.019	-0.004	20.574	0.009	0.009	0.000	0.000	0.000	0.000
11	A	13	LEU	0	-0.004	-0.008	21.682	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	14	LYS	1	0.940	0.985	25.570	0.013	0.013	0.000	0.000	0.000	0.000
13	A	15	SER	0	-0.016	-0.010	27.238	0.000	0.000	0.000	0.000	0.000	0.000
14	A	16	GLY	0	0.050	0.040	29.375	0.003	0.003	0.000	0.000	0.000	0.000
15	A	17	ARG	1	0.779	0.840	32.957	-0.019	-0.019	0.000	0.000	0.000	0.000
16	A	18	LEU	0	-0.033	0.000	28.562	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	19	HIS	1	0.791	0.899	27.879	0.004	0.004	0.000	0.000	0.000	0.000
18	A	20	PRO	0	0.028	0.006	23.670	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	21	VAL	0	-0.005	0.008	21.034	-0.008	-0.008	0.000	0.000	0.000	0.000
20	A	22	LEU	0	-0.020	-0.009	17.663	0.011	0.011	0.000	0.000	0.000	0.000
21	A	23	VAL	0	-0.012	-0.003	13.451	-0.024	-0.024	0.000	0.000	0.000	0.000
22	A	24	GLU	-1	-0.802	-0.881	11.259	-0.032	-0.032	0.000	0.000	0.000	0.000
23	A	25	ILE	0	-0.030	-0.015	7.080	-0.067	-0.067	0.000	0.000	0.000	0.000
24	A	26	SER	0	0.032	0.007	7.122	0.139	0.139	0.000	0.000	0.000	0.000
25	A	27	THR	0	-0.009	-0.037	2.450	-2.519	-0.622	1.035	-0.895	-2.038	-0.005
26	A	28	ASP	-1	-0.855	-0.942	2.814	-7.217	-3.950	0.560	-1.919	-1.908	-0.018
27	A	29	GLU	-1	-0.925	-0.951	2.182	0.686	-0.337	4.483	-1.078	-2.382	-0.003
28	A	30	GLY	0	-0.040	-0.014	3.952	0.237	0.311	0.000	0.019	-0.092	0.000
29	A	31	ILE	0	-0.021	0.000	2.294	-0.817	0.031	1.051	-0.340	-1.559	-0.001
30	A	32	THR	0	0.005	0.008	4.365	-0.220	-0.106	-0.001	-0.021	-0.092	0.000
31	A	33	GLY	0	-0.018	0.000	6.935	0.165	0.165	0.000	0.000	0.000	0.000
32	A	34	ALA	0	-0.020	-0.013	8.529	-0.110	-0.110	0.000	0.000	0.000	0.000
33	A	35	GLY	0	0.015	0.005	12.313	0.044	0.044	0.000	0.000	0.000	0.000
34	A	36	GLU	-1	-0.773	-0.875	14.764	0.023	0.023	0.000	0.000	0.000	0.000
35	A	37	ALA	0	0.002	0.016	18.535	0.006	0.006	0.000	0.000	0.000	0.000
36	A	38	GLY	0	0.039	-0.003	20.952	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	39	ILE	0	-0.094	-0.050	24.052	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	40	ALA	0	0.040	0.019	25.844	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	41	TYR	0	-0.015	-0.023	27.439	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	42	GLY	0	0.037	0.024	30.874	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	43	VAL	0	-0.017	-0.023	32.977	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	44	GLY	0	0.061	0.018	30.426	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	45	GLY	0	0.032	0.026	27.348	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	46	THR	0	0.046	0.004	26.234	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	47	ALA	0	-0.014	0.008	26.747	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	48	ALA	0	0.023	0.008	23.671	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	49	ALA	0	0.022	0.012	22.130	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	50	GLY	0	0.033	0.002	21.929	-0.013	-0.013	0.000	0.000	0.000	0.000
49	A	51	MET	0	-0.020	0.007	22.043	-0.010	-0.010	0.000	0.000	0.000	0.000
50	A	52	ILE	0	0.029	0.010	16.825	-0.011	-0.011	0.000	0.000	0.000	0.000
51	A	53	LYS	1	0.834	0.921	17.715	0.127	0.127	0.000	0.000	0.000	0.000
52	A	54	ASP	-1	-0.878	-0.938	18.701	-0.149	-0.149	0.000	0.000	0.000	0.000
53	A	55	LEU	0	-0.041	-0.026	17.068	-0.021	-0.021	0.000	0.000	0.000	0.000
54	A	56	SER	0	-0.004	-0.036	14.227	-0.030	-0.030	0.000	0.000	0.000	0.000
55	A	57	GLU	-1	-0.837	-0.915	14.470	-0.251	-0.251	0.000	0.000	0.000	0.000
56	A	58	ARG	1	0.868	0.953	16.922	0.215	0.215	0.000	0.000	0.000	0.000
57	A	59	PHE	0	-0.057	-0.052	14.541	-0.018	-0.018	0.000	0.000	0.000	0.000
58	A	60	LEU	0	-0.001	0.011	10.432	-0.046	-0.046	0.000	0.000	0.000	0.000
59	A	61	ILE	0	0.041	0.024	9.509	-0.150	-0.150	0.000	0.000	0.000	0.000
60	A	62	GLY	0	-0.015	-0.004	8.571	0.054	0.054	0.000	0.000	0.000	0.000
61	A	63	LYS	1	0.880	0.937	7.887	0.120	0.120	0.000	0.000	0.000	0.000
62	A	64	ASP	-1	-0.756	-0.830	3.975	-1.862	-1.402	0.001	-0.159	-0.301	0.000
63	A	65	PRO	0	0.015	0.002	2.284	-0.626	0.181	1.875	-0.607	-2.075	0.002
64	A	66	SER	0	-0.045	-0.038	4.199	0.189	0.462	-0.001	-0.028	-0.244	0.000
65	A	67	ARG	1	0.842	0.903	5.717	0.826	0.826	0.000	0.000	0.000	0.000
66	A	68	ILE	0	0.041	0.014	8.274	-0.097	-0.097	0.000	0.000	0.000	0.000
67	A	69	GLU	-1	-0.807	-0.886	10.590	0.059	0.059	0.000	0.000	0.000	0.000
68	A	70	GLU	-1	-0.819	-0.887	11.669	-0.435	-0.435	0.000	0.000	0.000	0.000
69	A	71	LEU	0	0.023	0.015	9.067	-0.045	-0.045	0.000	0.000	0.000	0.000
70	A	72	TRP	0	-0.021	-0.012	12.647	-0.020	-0.020	0.000	0.000	0.000	0.000
71	A	73	SER	0	0.022	0.003	15.513	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	74	THR	0	-0.079	-0.042	15.038	-0.026	-0.026	0.000	0.000	0.000	0.000
73	A	75	MET	0	0.005	0.013	13.969	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	76	TYR	0	-0.019	0.002	18.087	0.007	0.007	0.000	0.000	0.000	0.000
75	A	77	ASP	-1	-0.856	-0.947	20.490	-0.067	-0.067	0.000	0.000	0.000	0.000
76	A	78	HIS	0	-0.045	-0.029	19.815	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	79	SER	0	-0.015	-0.005	21.329	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	80	PHE	0	-0.038	-0.009	22.898	0.003	0.003	0.000	0.000	0.000	0.000
79	A	81	TRP	0	0.022	-0.015	26.205	0.012	0.012	0.000	0.000	0.000	0.000
80	A	82	ALA	0	0.026	0.030	23.099	0.009	0.009	0.000	0.000	0.000	0.000
81	A	83	LYS	1	0.815	0.917	24.915	0.075	0.075	0.000	0.000	0.000	0.000
82	A	84	ASN	0	-0.049	-0.023	27.778	0.003	0.003	0.000	0.000	0.000	0.000
83	A	85	GLY	0	0.032	0.026	27.264	0.000	0.000	0.000	0.000	0.000	0.000
84	A	86	GLY	0	0.002	-0.013	28.316	0.007	0.007	0.000	0.000	0.000	0.000
85	A	87	ALA	0	0.039	0.012	26.602	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	88	ILE	0	0.008	0.002	25.430	0.002	0.002	0.000	0.000	0.000	0.000
87	A	89	ILE	0	0.018	0.008	22.180	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	90	PHE	0	0.024	0.003	21.755	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	91	ALA	0	0.029	0.053	21.078	0.011	0.011	0.000	0.000	0.000	0.000
90	A	92	GLY	0	-0.005	-0.002	19.797	0.007	0.007	0.000	0.000	0.000	0.000
91	A	93	ILE	0	-0.008	-0.020	17.244	0.001	0.001	0.000	0.000	0.000	0.000
92	A	94	SER	0	-0.066	-0.040	16.268	0.020	0.020	0.000	0.000	0.000	0.000
93	A	95	ALA	0	0.001	0.011	16.060	0.028	0.028	0.000	0.000	0.000	0.000
94	A	96	ILE	0	0.023	0.001	12.156	0.025	0.025	0.000	0.000	0.000	0.000
95	A	97	GLU	-1	-0.753	-0.874	11.625	0.225	0.225	0.000	0.000	0.000	0.000
96	A	98	GLN	0	0.022	0.011	11.777	0.073	0.073	0.000	0.000	0.000	0.000
97	A	99	ALA	0	0.021	0.021	10.033	0.067	0.067	0.000	0.000	0.000	0.000
98	A	100	LEU	0	-0.021	-0.011	7.299	0.123	0.123	0.000	0.000	0.000	0.000
99	A	101	TRP	0	-0.008	-0.022	7.041	0.287	0.287	0.000	0.000	0.000	0.000
100	A	102	ASP	-1	-0.764	-0.850	8.993	0.459	0.459	0.000	0.000	0.000	0.000
101	A	103	ILE	0	0.022	0.013	2.827	-0.438	-0.005	0.538	-0.141	-0.830	0.001
102	A	104	LYS	1	0.857	0.935	4.823	-0.656	-0.525	-0.001	-0.006	-0.124	0.000
103	A	105	GLY	0	0.034	0.012	6.091	0.015	0.015	0.000	0.000	0.000	0.000
104	A	106	LYS	1	0.808	0.878	6.133	-0.415	-0.415	0.000	0.000	0.000	0.000
105	A	107	CYS	0	-0.096	-0.039	2.735	0.450	-0.977	3.890	-0.676	-1.787	0.001
106	A	108	LEU	0	-0.058	-0.035	5.203	-0.115	-0.070	-0.001	-0.003	-0.041	0.000
107	A	109	GLY	0	0.009	0.027	8.627	-0.124	-0.124	0.000	0.000	0.000	0.000
108	A	110	VAL	0	-0.029	-0.016	10.596	-0.092	-0.092	0.000	0.000	0.000	0.000
109	A	111	PRO	0	0.027	0.030	12.024	0.057	0.057	0.000	0.000	0.000	0.000
110	A	112	VAL	0	0.023	0.007	11.471	0.028	0.028	0.000	0.000	0.000	0.000
111	A	113	TYR	0	-0.058	-0.044	13.771	0.000	0.000	0.000	0.000	0.000	0.000
112	A	114	GLU	-1	-0.862	-0.951	15.662	0.243	0.243	0.000	0.000	0.000	0.000
113	A	115	LEU	0	-0.050	-0.019	10.330	0.011	0.011	0.000	0.000	0.000	0.000
114	A	116	PHE	0	-0.082	-0.052	14.272	-0.025	-0.025	0.000	0.000	0.000	0.000
115	A	117	GLY	0	-0.022	-0.012	17.538	-0.033	-0.033	0.000	0.000	0.000	0.000
116	A	118	GLY	0	0.020	0.033	19.172	-0.018	-0.018	0.000	0.000	0.000	0.000
117	A	119	LYS	1	0.835	0.935	20.849	-0.187	-0.187	0.000	0.000	0.000	0.000
118	A	120	ILE	0	-0.032	-0.009	23.090	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	121	ARG	1	0.800	0.878	25.980	-0.124	-0.124	0.000	0.000	0.000	0.000
120	A	122	ASP	-1	-0.829	-0.919	25.772	0.152	0.152	0.000	0.000	0.000	0.000
121	A	123	ARG	1	0.926	0.983	26.939	-0.083	-0.083	0.000	0.000	0.000	0.000
122	A	124	VAL	0	-0.037	-0.012	27.125	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	125	ARG	1	0.829	0.905	29.736	-0.055	-0.055	0.000	0.000	0.000	0.000
124	A	126	ALA	0	-0.003	-0.018	31.031	0.002	0.002	0.000	0.000	0.000	0.000
125	A	127	TYR	0	0.026	0.022	32.615	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	128	ALA	0	0.007	0.001	34.117	0.002	0.002	0.000	0.000	0.000	0.000
127	A	129	ASN	0	0.034	0.010	34.347	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	130	GLY	0	-0.018	-0.024	35.946	0.001	0.001	0.000	0.000	0.000	0.000
129	A	131	TRP	0	-0.045	-0.019	36.991	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	132	TYR	0	-0.008	-0.013	38.292	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	133	GLY	0	-0.045	-0.018	40.907	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	134	ALA	0	-0.001	-0.003	41.522	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	135	ALA	0	-0.016	0.001	45.064	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	136	ASP	-1	-0.849	-0.931	47.098	0.007	0.007	0.000	0.000	0.000	0.000
135	A	137	THR	0	-0.022	-0.031	49.842	0.000	0.000	0.000	0.000	0.000	0.000
136	A	138	PRO	0	0.007	-0.022	51.428	0.001	0.001	0.000	0.000	0.000	0.000
137	A	139	ASP	-1	-0.893	-0.950	51.916	0.015	0.015	0.000	0.000	0.000	0.000
138	A	140	GLU	-1	-0.795	-0.871	49.444	0.011	0.011	0.000	0.000	0.000	0.000
139	A	141	PHE	0	-0.018	-0.024	44.649	0.001	0.001	0.000	0.000	0.000	0.000
140	A	142	ALA	0	0.006	0.005	47.831	0.002	0.002	0.000	0.000	0.000	0.000
141	A	143	ARG	1	0.802	0.860	49.473	-0.016	-0.016	0.000	0.000	0.000	0.000
142	A	144	ALA	0	-0.032	-0.008	44.547	0.001	0.001	0.000	0.000	0.000	0.000
143	A	145	VAL	0	0.017	0.012	44.171	0.002	0.002	0.000	0.000	0.000	0.000
144	A	146	GLU	-1	-0.816	-0.872	44.488	0.022	0.022	0.000	0.000	0.000	0.000
145	A	147	ARG	1	0.819	0.877	36.967	-0.032	-0.032	0.000	0.000	0.000	0.000
146	A	148	PRO	0	0.014	0.009	39.320	0.002	0.002	0.000	0.000	0.000	0.000
147	A	149	LEU	0	0.050	0.019	40.481	0.003	0.003	0.000	0.000	0.000	0.000
148	A	150	LYS	1	0.894	0.958	43.095	-0.026	-0.026	0.000	0.000	0.000	0.000
149	A	151	GLU	-1	-0.828	-0.894	37.057	0.041	0.041	0.000	0.000	0.000	0.000
150	A	152	GLY	0	-0.001	0.000	38.512	0.003	0.003	0.000	0.000	0.000	0.000
151	A	153	TYR	0	-0.045	-0.006	33.751	0.004	0.004	0.000	0.000	0.000	0.000
152	A	154	GLY	0	0.033	0.016	38.863	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	155	ALA	0	-0.030	-0.016	37.980	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	156	LEU	0	-0.004	-0.002	38.744	0.001	0.001	0.000	0.000	0.000	0.000
155	A	157	LYS	1	0.830	0.909	34.122	-0.037	-0.037	0.000	0.000	0.000	0.000
156	A	158	PHE	0	0.011	-0.016	39.320	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	159	TYR	0	0.046	0.044	40.394	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	160	PRO	0	-0.019	-0.008	42.284	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	161	LEU	0	-0.007	-0.005	44.870	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	162	ALA	0	0.010	0.028	44.297	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	163	GLN	0	0.007	-0.005	46.114	0.000	0.000	0.000	0.000	0.000	0.000
162	A	164	ARG	1	0.920	0.971	47.934	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	165	VAL	0	-0.019	-0.009	48.559	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	166	GLY	0	-0.002	0.004	49.199	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	167	SER	0	-0.008	-0.015	48.670	0.001	0.001	0.000	0.000	0.000	0.000
166	A	168	ALA	0	-0.009	-0.007	44.457	0.001	0.001	0.000	0.000	0.000	0.000
167	A	169	LEU	0	-0.001	0.017	44.341	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	170	GLN	0	-0.031	-0.016	43.098	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	171	HIS	0	0.050	0.013	38.581	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	172	VAL	0	0.014	0.019	43.436	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	173	THR	0	0.014	0.013	45.211	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	174	ARG	1	0.921	0.937	46.993	0.005	0.005	0.000	0.000	0.000	0.000
173	A	175	ARG	1	0.899	0.947	43.521	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	176	SER	0	0.004	0.001	48.170	0.001	0.001	0.000	0.000	0.000	0.000
175	A	177	MET	0	-0.032	-0.005	49.929	0.000	0.000	0.000	0.000	0.000	0.000
176	A	178	SER	0	-0.008	-0.013	53.031	0.000	0.000	0.000	0.000	0.000	0.000
177	A	179	ALA	0	0.062	0.023	56.013	0.001	0.001	0.000	0.000	0.000	0.000
178	A	180	GLU	-1	-0.835	-0.914	57.940	0.004	0.004	0.000	0.000	0.000	0.000
179	A	181	ALA	0	0.006	0.011	52.894	0.001	0.001	0.000	0.000	0.000	0.000
180	A	182	ILE	0	0.000	-0.005	53.089	0.001	0.001	0.000	0.000	0.000	0.000
181	A	183	GLU	-1	-0.771	-0.863	53.979	0.012	0.012	0.000	0.000	0.000	0.000
182	A	184	LEU	0	-0.022	-0.012	52.311	0.001	0.001	0.000	0.000	0.000	0.000
183	A	185	ALA	0	0.035	0.016	49.855	0.001	0.001	0.000	0.000	0.000	0.000
184	A	186	TYR	0	0.017	0.002	50.765	0.001	0.001	0.000	0.000	0.000	0.000
185	A	187	ARG	1	0.838	0.893	52.896	-0.011	-0.011	0.000	0.000	0.000	0.000
186	A	188	ARG	1	0.756	0.876	48.467	-0.010	-0.010	0.000	0.000	0.000	0.000
187	A	189	VAL	0	0.004	0.002	47.497	0.001	0.001	0.000	0.000	0.000	0.000
188	A	190	LYS	1	0.795	0.883	49.565	-0.016	-0.016	0.000	0.000	0.000	0.000
189	A	191	ALA	0	0.003	0.011	51.603	0.001	0.001	0.000	0.000	0.000	0.000
190	A	192	VAL	0	-0.004	0.001	45.592	0.001	0.001	0.000	0.000	0.000	0.000
191	A	193	ARG	1	0.788	0.881	47.572	-0.027	-0.027	0.000	0.000	0.000	0.000
192	A	194	ASP	-1	-0.854	-0.918	50.201	0.019	0.019	0.000	0.000	0.000	0.000
193	A	195	ALA	0	-0.041	-0.016	50.015	0.000	0.000	0.000	0.000	0.000	0.000
194	A	196	ALA	0	-0.043	-0.021	46.675	0.001	0.001	0.000	0.000	0.000	0.000
195	A	197	GLY	0	0.032	0.032	48.590	0.001	0.001	0.000	0.000	0.000	0.000
196	A	198	PRO	0	-0.028	-0.041	49.487	0.000	0.000	0.000	0.000	0.000	0.000
197	A	199	GLU	-1	-0.949	-0.974	47.284	0.034	0.034	0.000	0.000	0.000	0.000
198	A	200	ILE	0	-0.047	0.005	43.172	0.002	0.002	0.000	0.000	0.000	0.000
199	A	201	GLU	-1	-0.782	-0.862	39.981	0.045	0.045	0.000	0.000	0.000	0.000
200	A	202	LEU	0	0.031	0.013	42.209	0.000	0.000	0.000	0.000	0.000	0.000
201	A	203	MET	0	-0.036	-0.020	37.624	0.000	0.000	0.000	0.000	0.000	0.000
202	A	204	VAL	0	0.033	0.008	41.110	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	205	ASP	-1	-0.811	-0.905	38.405	0.021	0.021	0.000	0.000	0.000	0.000
204	A	206	LEU	0	-0.009	-0.030	40.393	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	207	SER	0	-0.022	-0.002	37.391	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	208	GLY	0	-0.030	-0.018	39.665	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	209	GLY	0	-0.033	0.007	41.499	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	210	LEU	0	-0.033	-0.035	44.979	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	211	THR	0	-0.020	-0.020	47.459	0.000	0.000	0.000	0.000	0.000	0.000
210	A	212	THR	0	0.039	0.007	49.069	0.001	0.001	0.000	0.000	0.000	0.000
211	A	213	ASP	-1	-0.821	-0.884	49.996	0.006	0.006	0.000	0.000	0.000	0.000
212	A	214	GLU	-1	-0.818	-0.911	52.390	0.008	0.008	0.000	0.000	0.000	0.000
213	A	215	THR	0	-0.024	-0.008	46.579	0.001	0.001	0.000	0.000	0.000	0.000
214	A	216	ILE	0	0.018	0.009	49.763	0.001	0.001	0.000	0.000	0.000	0.000
215	A	217	ARG	1	0.801	0.891	51.288	-0.007	-0.007	0.000	0.000	0.000	0.000
216	A	218	PHE	0	-0.008	-0.010	47.911	0.001	0.001	0.000	0.000	0.000	0.000
217	A	219	CYS	0	-0.010	-0.017	47.704	0.001	0.001	0.000	0.000	0.000	0.000
218	A	220	ARG	1	0.818	0.893	49.971	-0.013	-0.013	0.000	0.000	0.000	0.000
219	A	221	LYS	1	0.832	0.932	53.201	-0.011	-0.011	0.000	0.000	0.000	0.000
220	A	222	ILE	0	0.005	-0.007	47.518	0.000	0.000	0.000	0.000	0.000	0.000
221	A	223	GLY	0	0.033	0.036	50.521	0.001	0.001	0.000	0.000	0.000	0.000
222	A	224	GLU	-1	-0.936	-0.971	51.585	0.019	0.019	0.000	0.000	0.000	0.000
223	A	225	LEU	0	-0.107	-0.057	50.619	0.000	0.000	0.000	0.000	0.000	0.000
224	A	226	ASP	-1	-0.918	-0.945	48.385	0.031	0.031	0.000	0.000	0.000	0.000
225	A	227	ILE	0	-0.020	0.001	44.357	0.001	0.001	0.000	0.000	0.000	0.000
226	A	228	CYS	0	-0.006	0.010	40.886	0.001	0.001	0.000	0.000	0.000	0.000
227	A	229	PHE	0	-0.014	-0.033	36.006	0.001	0.001	0.000	0.000	0.000	0.000
228	A	230	VAL	0	0.010	0.007	41.862	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	231	GLU	-1	-0.766	-0.874	34.972	0.035	0.035	0.000	0.000	0.000	0.000
230	A	232	GLU	-1	-0.822	-0.918	34.705	0.017	0.017	0.000	0.000	0.000	0.000
231	A	233	PRO	0	0.019	0.008	39.250	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	234	CYS	0	0.006	0.013	41.743	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	235	ASP	-1	-0.803	-0.897	40.056	0.002	0.002	0.000	0.000	0.000	0.000
234	A	236	PRO	0	0.032	0.017	35.656	0.000	0.000	0.000	0.000	0.000	0.000
235	A	237	PHE	0	-0.069	-0.030	37.355	0.000	0.000	0.000	0.000	0.000	0.000
236	A	238	ASP	-1	-0.913	-0.952	39.050	0.004	0.004	0.000	0.000	0.000	0.000
237	A	239	ASN	0	0.026	-0.012	37.512	0.004	0.004	0.000	0.000	0.000	0.000
238	A	240	GLY	0	0.023	0.024	41.245	0.002	0.002	0.000	0.000	0.000	0.000
239	A	241	ALA	0	-0.017	-0.018	44.822	0.001	0.001	0.000	0.000	0.000	0.000
240	A	242	LEU	0	0.021	0.005	38.805	0.001	0.001	0.000	0.000	0.000	0.000
241	A	243	LYS	1	0.858	0.934	43.280	-0.017	-0.017	0.000	0.000	0.000	0.000
242	A	244	VAL	0	0.040	0.028	44.874	0.001	0.001	0.000	0.000	0.000	0.000
243	A	245	ILE	0	-0.011	-0.021	45.389	0.000	0.000	0.000	0.000	0.000	0.000
244	A	246	SER	0	-0.051	-0.039	44.033	0.001	0.001	0.000	0.000	0.000	0.000
245	A	247	GLU	-1	-0.890	-0.932	46.069	0.017	0.017	0.000	0.000	0.000	0.000
246	A	248	GLN	0	-0.065	-0.020	49.342	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	249	ILE	0	-0.011	-0.001	45.660	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	250	PRO	0	0.023	0.013	49.235	0.001	0.001	0.000	0.000	0.000	0.000
249	A	251	LEU	0	-0.005	0.008	45.517	0.001	0.001	0.000	0.000	0.000	0.000
250	A	252	PRO	0	0.040	0.021	41.775	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	253	ILE	0	0.014	0.008	39.696	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	254	ALA	0	-0.019	0.003	35.827	0.003	0.003	0.000	0.000	0.000	0.000
253	A	255	VAL	0	0.062	0.013	34.735	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	256	GLY	0	0.005	-0.003	31.364	0.005	0.005	0.000	0.000	0.000	0.000
255	A	257	GLU	-1	-0.778	-0.843	29.943	0.025	0.025	0.000	0.000	0.000	0.000
256	A	258	ARG	1	0.752	0.856	29.878	-0.015	-0.015	0.000	0.000	0.000	0.000
257	A	259	VAL	0	-0.022	0.016	30.259	-0.005	-0.005	0.000	0.000	0.000	0.000
258	A	260	TYR	0	0.038	0.003	26.060	0.001	0.001	0.000	0.000	0.000	0.000
259	A	261	THR	0	-0.002	0.000	23.314	-0.007	-0.007	0.000	0.000	0.000	0.000
260	A	262	ARG	1	0.889	0.901	21.685	-0.046	-0.046	0.000	0.000	0.000	0.000
261	A	263	PHE	0	-0.044	-0.023	24.301	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	264	GLY	0	-0.022	-0.004	28.533	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	265	PHE	0	0.067	0.003	27.666	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	266	ARG	1	0.813	0.909	30.938	-0.014	-0.014	0.000	0.000	0.000	0.000
265	A	267	LYS	1	0.914	0.961	32.740	-0.005	-0.005	0.000	0.000	0.000	0.000
266	A	268	ILE	0	0.037	0.022	33.749	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	269	PHE	0	-0.011	-0.016	29.812	0.000	0.000	0.000	0.000	0.000	0.000
268	A	270	GLU	-1	-0.824	-0.900	35.675	0.017	0.017	0.000	0.000	0.000	0.000
269	A	271	LEU	0	-0.041	0.001	38.438	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	272	GLN	0	-0.076	-0.038	39.337	0.001	0.001	0.000	0.000	0.000	0.000
271	A	273	ALA	0	0.025	0.019	40.314	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	274	CYS	0	-0.060	-0.017	37.391	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	275	GLY	0	0.066	0.035	38.597	0.001	0.001	0.000	0.000	0.000	0.000
274	A	276	ILE	0	-0.075	-0.044	33.970	0.004	0.004	0.000	0.000	0.000	0.000
275	A	277	ILE	0	0.003	0.014	29.189	-0.004	-0.004	0.000	0.000	0.000	0.000
276	A	278	GLN	0	-0.039	-0.070	30.188	0.002	0.002	0.000	0.000	0.000	0.000
277	A	279	PRO	0	-0.001	0.011	25.529	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	280	ASP	-1	-0.758	-0.878	23.996	0.058	0.058	0.000	0.000	0.000	0.000
279	A	281	ILE	0	0.015	0.010	18.356	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	282	GLY	0	0.031	0.006	19.933	0.004	0.004	0.000	0.000	0.000	0.000
281	A	283	THR	0	-0.038	-0.033	21.319	-0.013	-0.013	0.000	0.000	0.000	0.000
282	A	284	ALA	0	-0.030	-0.009	23.329	-0.008	-0.008	0.000	0.000	0.000	0.000
283	A	285	GLY	0	0.051	0.009	20.682	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	286	GLY	0	0.054	0.039	17.122	0.000	0.000	0.000	0.000	0.000	0.000
285	A	287	LEU	0	-0.031	-0.005	14.273	-0.008	-0.008	0.000	0.000	0.000	0.000
286	A	288	MET	0	-0.007	0.008	15.515	-0.017	-0.017	0.000	0.000	0.000	0.000
287	A	289	GLU	-1	-0.781	-0.860	17.402	0.040	0.040	0.000	0.000	0.000	0.000
288	A	290	THR	0	0.028	-0.017	20.145	-0.014	-0.014	0.000	0.000	0.000	0.000
289	A	291	LYS	1	0.901	0.958	18.952	-0.188	-0.188	0.000	0.000	0.000	0.000
290	A	292	LYS	1	0.793	0.873	18.033	-0.117	-0.117	0.000	0.000	0.000	0.000
291	A	293	ILE	0	-0.008	0.005	23.218	-0.009	-0.009	0.000	0.000	0.000	0.000
292	A	294	CYS	0	-0.045	-0.020	24.839	-0.006	-0.006	0.000	0.000	0.000	0.000
293	A	295	ALA	0	0.036	0.020	25.239	-0.004	-0.004	0.000	0.000	0.000	0.000
294	A	296	MET	0	-0.052	-0.033	27.130	-0.006	-0.006	0.000	0.000	0.000	0.000
295	A	297	ALA	0	0.031	0.011	29.338	-0.005	-0.005	0.000	0.000	0.000	0.000
296	A	298	GLU	-1	-0.845	-0.892	29.113	0.087	0.087	0.000	0.000	0.000	0.000
297	A	299	ALA	0	-0.076	-0.024	32.156	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	300	TYR	0	-0.046	-0.039	33.841	-0.005	-0.005	0.000	0.000	0.000	0.000
299	A	301	ASN	0	-0.056	-0.016	35.978	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	302	MET	0	-0.036	0.007	33.876	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	303	ARG	1	0.947	0.980	32.758	-0.044	-0.044	0.000	0.000	0.000	0.000
302	A	304	VAL	0	0.000	-0.025	27.443	-0.004	-0.004	0.000	0.000	0.000	0.000
303	A	305	ALA	0	0.008	0.013	30.517	0.004	0.004	0.000	0.000	0.000	0.000
304	A	306	PRO	0	-0.029	-0.016	25.531	-0.005	-0.005	0.000	0.000	0.000	0.000
305	A	307	HIS	1	0.790	0.909	27.704	-0.039	-0.039	0.000	0.000	0.000	0.000
306	A	308	VAL	0	0.008	-0.009	24.323	0.005	0.005	0.000	0.000	0.000	0.000
307	A	309	CYS	0	-0.064	-0.030	26.523	-0.004	-0.004	0.000	0.000	0.000	0.000
308	A	310	GLY	0	0.026	0.003	24.806	-0.006	-0.006	0.000	0.000	0.000	0.000
309	A	311	SER	0	-0.078	-0.058	21.691	0.000	0.000	0.000	0.000	0.000	0.000
310	A	312	SER	0	0.038	-0.025	22.590	0.005	0.005	0.000	0.000	0.000	0.000
311	A	313	LEU	0	-0.004	0.027	15.426	0.013	0.013	0.000	0.000	0.000	0.000
312	A	314	ILE	0	0.029	0.017	19.112	0.019	0.019	0.000	0.000	0.000	0.000
313	A	315	GLU	-1	-0.839	-0.899	20.513	0.072	0.072	0.000	0.000	0.000	0.000
314	A	316	THR	0	0.022	-0.018	18.520	0.005	0.005	0.000	0.000	0.000	0.000
315	A	317	ALA	0	-0.021	-0.012	16.834	0.017	0.017	0.000	0.000	0.000	0.000
316	A	318	THR	0	-0.012	-0.026	18.046	0.011	0.011	0.000	0.000	0.000	0.000
317	A	319	LEU	0	-0.014	-0.001	21.181	0.001	0.001	0.000	0.000	0.000	0.000
318	A	320	GLN	0	0.002	-0.003	15.800	0.022	0.022	0.000	0.000	0.000	0.000
319	A	321	LEU	0	-0.015	0.003	18.875	0.007	0.007	0.000	0.000	0.000	0.000
320	A	322	GLU	-1	-0.802	-0.891	20.847	0.094	0.094	0.000	0.000	0.000	0.000
321	A	323	ALA	0	0.042	0.033	21.262	-0.008	-0.008	0.000	0.000	0.000	0.000
322	A	324	ASN	0	-0.018	-0.021	20.647	-0.008	-0.008	0.000	0.000	0.000	0.000
323	A	325	ILE	0	-0.002	0.010	22.759	-0.004	-0.004	0.000	0.000	0.000	0.000
324	A	326	THR	0	0.042	-0.012	25.205	0.001	0.001	0.000	0.000	0.000	0.000
325	A	327	ASN	0	-0.044	-0.009	28.580	0.000	0.000	0.000	0.000	0.000	0.000
326	A	328	PHE	0	0.001	0.005	27.812	-0.004	-0.004	0.000	0.000	0.000	0.000
327	A	329	MET	0	-0.065	-0.025	29.747	-0.004	-0.004	0.000	0.000	0.000	0.000
328	A	330	ILE	0	-0.047	-0.030	31.630	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	331	HIS	1	0.893	0.930	25.392	-0.085	-0.085	0.000	0.000	0.000	0.000
330	A	332	GLU	-1	-0.705	-0.825	29.183	0.037	0.037	0.000	0.000	0.000	0.000
331	A	333	HIS	0	-0.041	-0.045	28.706	0.001	0.001	0.000	0.000	0.000	0.000
332	A	334	TYR	0	-0.001	-0.027	30.633	-0.006	-0.006	0.000	0.000	0.000	0.000
333	A	335	PRO	0	-0.001	0.007	32.459	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	336	ALA	0	-0.023	-0.020	33.694	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	337	PHE	0	0.005	-0.008	31.500	-0.003	-0.003	0.000	0.000	0.000	0.000
336	A	338	LYS	1	0.875	0.950	26.773	-0.054	-0.054	0.000	0.000	0.000	0.000
337	A	339	ALA	0	-0.040	-0.013	32.041	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	340	ASP	-1	-0.788	-0.830	33.698	0.014	0.014	0.000	0.000	0.000	0.000
339	A	341	ASP	-1	-0.873	-0.936	34.539	0.008	0.008	0.000	0.000	0.000	0.000
340	A	342	GLY	0	-0.073	-0.055	32.850	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	343	TYR	0	-0.050	-0.037	26.654	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	344	VAL	0	-0.033	-0.029	24.671	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	345	GLU	-1	-0.770	-0.842	23.795	0.060	0.060	0.000	0.000	0.000	0.000
344	A	346	VAL	0	0.017	-0.005	20.027	-0.005	-0.005	0.000	0.000	0.000	0.000
345	A	347	LEU	0	-0.057	-0.023	17.880	0.004	0.004	0.000	0.000	0.000	0.000
346	A	348	GLU	-1	-0.905	-0.971	19.431	0.048	0.048	0.000	0.000	0.000	0.000
347	A	349	ASN	0	-0.053	-0.035	17.705	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	350	PRO	0	-0.011	0.015	21.420	0.011	0.011	0.000	0.000	0.000	0.000
349	A	351	PRO	0	0.010	0.015	22.405	0.001	0.001	0.000	0.000	0.000	0.000
350	A	352	SER	0	0.007	-0.012	24.661	-0.008	-0.008	0.000	0.000	0.000	0.000
351	A	353	ILE	0	-0.028	-0.015	28.312	0.003	0.003	0.000	0.000	0.000	0.000
352	A	354	SER	0	-0.020	-0.013	30.949	-0.005	-0.005	0.000	0.000	0.000	0.000
353	A	355	SER	0	-0.017	-0.018	33.702	0.000	0.000	0.000	0.000	0.000	0.000
354	A	356	GLY	0	0.036	0.026	34.534	0.000	0.000	0.000	0.000	0.000	0.000
355	A	357	TYR	0	-0.022	-0.017	31.993	0.002	0.002	0.000	0.000	0.000	0.000
356	A	358	PHE	0	0.017	0.013	26.594	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	359	GLU	-1	-0.887	-0.953	26.421	0.105	0.105	0.000	0.000	0.000	0.000
358	A	360	MET	0	-0.065	-0.017	22.442	0.005	0.005	0.000	0.000	0.000	0.000
359	A	361	PRO	0	0.013	0.021	18.819	0.002	0.002	0.000	0.000	0.000	0.000
360	A	362	ASN	0	0.034	-0.007	18.909	0.018	0.018	0.000	0.000	0.000	0.000
361	A	363	GLY	0	-0.021	0.014	15.762	0.016	0.016	0.000	0.000	0.000	0.000
362	A	364	PRO	0	0.027	0.003	10.359	0.002	0.002	0.000	0.000	0.000	0.000
363	A	365	GLY	0	0.009	0.007	10.504	-0.013	-0.013	0.000	0.000	0.000	0.000
364	A	366	LEU	0	-0.029	-0.041	11.147	-0.046	-0.046	0.000	0.000	0.000	0.000
365	A	367	GLY	0	-0.033	0.000	13.467	-0.039	-0.039	0.000	0.000	0.000	0.000
366	A	368	ALA	0	-0.019	-0.004	14.500	-0.031	-0.031	0.000	0.000	0.000	0.000
367	A	369	VAL	0	-0.004	0.002	14.211	0.019	0.019	0.000	0.000	0.000	0.000
368	A	370	LEU	0	0.035	0.014	13.764	-0.016	-0.016	0.000	0.000	0.000	0.000
369	A	371	ILE	0	0.006	0.040	16.700	-0.006	-0.006	0.000	0.000	0.000	0.000
370	A	372	LYS	1	0.852	0.902	14.440	0.053	0.053	0.000	0.000	0.000	0.000
371	A	373	ARG	1	0.966	0.977	18.571	-0.007	-0.007	0.000	0.000	0.000	0.000
372	A	374	ASN	0	-0.030	-0.031	21.974	-0.010	-0.010	0.000	0.000	0.000	0.000
373	A	375	ILE	0	0.022	0.008	16.847	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	376	GLU	-1	-0.885	-0.930	18.670	-0.091	-0.091	0.000	0.000	0.000	0.000
375	A	377	PRO	0	-0.048	-0.025	21.316	-0.008	-0.008	0.000	0.000	0.000	0.000
376	A	378	TYR	0	-0.026	-0.022	23.366	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	379	LEU	0	-0.034	0.001	18.410	0.001	0.001	0.000	0.000	0.000	0.000
378	A	380	TRP	0	-0.056	-0.040	21.305	0.000	0.000	0.000	0.000	0.000	0.000
379	A	381	ALA	0	-0.009	-0.012	20.484	-0.004	-0.004	0.000	0.000	0.000	0.000
380	A	382	SER	0	0.020	0.005	17.127	0.012	0.012	0.000	0.000	0.000	0.000
381	A	383	CYS	0	-0.068	-0.015	14.843	0.007	0.007	0.000	0.000	0.000	0.000
382	A	384	THR	0	0.036	0.016	13.132	-0.052	-0.052	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:LEU)