FMO DATABASE

FMODB ID: 4L3GN

Calculation Name: 3EOQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3EOQ

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SIV0

Base Structure: X-ray

Registration Date: 2023-09-26

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	OptH
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	405
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7029025.630224
FMO2-HF: Nuclear repulsion	6870827.393624
FMO2-HF: Total energy	-158198.236599
FMO2-MP2: Total energy	-158665.322352

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

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

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

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

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-15.556	-10.586	11.275	-6.357	-9.888	-0.028

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.001 / q_NPA : 0.008

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	ARG	1	0.867	0.938	2.282	-6.726	-4.244	7.011	-3.677	-5.817	-0.007
4	A	4	GLU	-1	-0.821	-0.879	4.433	-1.494	-1.291	0.000	-0.038	-0.165	0.000
5	A	5	ALA	0	-0.032	-0.015	7.627	0.270	0.270	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.946	-0.980	10.439	-0.533	-0.533	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.023	0.011	14.184	0.076	0.076	0.000	0.000	0.000	0.000
8	A	8	ARG	1	1.016	1.007	16.947	0.153	0.153	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.037	-0.035	20.135	-0.024	-0.024	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.037	0.000	19.428	0.006	0.006	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.021	0.013	16.687	-0.034	-0.034	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.973	1.001	13.460	0.635	0.635	0.000	0.000	0.000	0.000
13	A	13	VAL	0	-0.003	0.004	10.774	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	14	ILE	0	0.003	-0.007	8.675	-0.092	-0.092	0.000	0.000	0.000	0.000
15	A	15	ALA	0	-0.016	-0.027	6.204	0.370	0.370	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.753	-0.796	4.490	-4.248	-4.084	-0.001	-0.053	-0.110	0.000
17	A	17	VAL	0	-0.032	-0.014	2.482	0.342	2.131	0.355	-0.677	-1.466	0.001
18	A	18	VAL	0	0.040	0.012	2.302	-4.783	-4.619	3.911	-1.891	-2.184	-0.022
19	A	19	PRO	0	0.013	-0.010	3.909	0.622	0.790	-0.001	-0.021	-0.146	0.000
20	A	20	GLY	0	-0.035	-0.017	7.158	0.148	0.148	0.000	0.000	0.000	0.000
21	A	21	ALA	0	-0.014	0.013	8.617	0.055	0.055	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.930	0.941	10.216	0.163	0.163	0.000	0.000	0.000	0.000
23	A	23	SER	0	0.013	0.012	12.549	0.041	0.041	0.000	0.000	0.000	0.000
24	A	24	VAL	0	-0.005	0.003	10.996	-0.144	-0.144	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.022	0.025	12.159	0.152	0.152	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.002	-0.012	12.679	-0.228	-0.228	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.028	-0.006	14.976	0.110	0.110	0.000	0.000	0.000	0.000
28	A	28	TYR	0	-0.024	-0.005	16.595	-0.081	-0.081	0.000	0.000	0.000	0.000
29	A	29	PHE	0	-0.013	0.005	16.236	0.025	0.025	0.000	0.000	0.000	0.000
30	A	30	VAL	0	0.044	0.018	20.029	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.966	0.999	22.279	0.411	0.411	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.037	-0.037	24.130	0.037	0.037	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.053	0.035	27.589	-0.018	-0.018	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.060	0.038	29.991	0.013	0.013	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.784	0.917	29.308	0.293	0.293	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.818	-0.913	29.703	-0.280	-0.280	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.818	-0.849	33.114	-0.202	-0.202	0.000	0.000	0.000	0.000
38	A	38	THR	0	0.002	-0.004	36.121	0.004	0.004	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.984	0.970	39.691	0.118	0.118	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.976	-1.001	42.401	-0.130	-0.130	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.787	-0.855	37.240	-0.175	-0.175	0.000	0.000	0.000	0.000
42	A	42	SER	0	-0.013	0.001	38.654	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.099	0.033	36.793	0.009	0.009	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.061	-0.023	34.900	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	45	SER	0	-0.043	-0.039	30.805	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	46	HIS	0	0.056	0.029	31.557	-0.024	-0.024	0.000	0.000	0.000	0.000
47	A	47	PHE	0	-0.016	-0.011	33.001	0.001	0.001	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.033	-0.039	31.068	0.005	0.005	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.851	-0.888	28.146	-0.284	-0.284	0.000	0.000	0.000	0.000
50	A	50	HIS	1	0.861	0.919	30.632	0.208	0.208	0.000	0.000	0.000	0.000
51	A	51	MET	0	-0.053	-0.013	33.112	0.008	0.008	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.027	-0.002	27.656	0.010	0.010	0.000	0.000	0.000	0.000
53	A	53	PHE	0	-0.003	-0.008	26.012	0.000	0.000	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.895	0.960	31.514	0.163	0.163	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.003	0.005	32.347	0.012	0.012	0.000	0.000	0.000	0.000
56	A	56	PRO	0	0.026	0.014	30.602	0.005	0.005	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.948	-0.999	33.445	-0.117	-0.117	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.962	-0.977	33.726	-0.129	-0.129	0.000	0.000	0.000	0.000
59	A	59	MET	0	-0.116	-0.039	29.614	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.822	-0.925	35.226	-0.116	-0.116	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.053	0.017	35.036	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.018	-0.013	34.430	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.039	-0.018	34.577	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	64	VAL	0	0.026	0.013	29.488	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	65	ASN	0	0.001	0.003	29.959	-0.019	-0.019	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.960	0.977	30.388	0.117	0.117	0.000	0.000	0.000	0.000
67	A	67	ALA	0	-0.026	-0.004	28.276	0.004	0.004	0.000	0.000	0.000	0.000
68	A	68	PHE	0	0.040	0.017	23.607	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.880	-0.939	26.032	-0.189	-0.189	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.841	0.914	28.051	0.121	0.121	0.000	0.000	0.000	0.000
71	A	71	MET	0	-0.055	-0.006	22.646	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	72	GLY	0	-0.048	-0.015	23.105	-0.014	-0.014	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.058	-0.022	22.085	-0.019	-0.019	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.013	0.015	20.545	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	75	TYR	0	-0.033	-0.034	21.289	-0.044	-0.044	0.000	0.000	0.000	0.000
76	A	76	ASN	0	0.006	0.006	22.968	0.051	0.051	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.000	0.005	23.505	-0.033	-0.033	0.000	0.000	0.000	0.000
78	A	78	PHE	0	-0.005	0.004	23.860	0.011	0.011	0.000	0.000	0.000	0.000
79	A	79	THR	0	0.006	-0.036	25.887	-0.020	-0.020	0.000	0.000	0.000	0.000
80	A	80	SER	0	0.027	0.025	26.557	0.014	0.014	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.851	-0.944	28.995	-0.261	-0.261	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.828	-0.909	26.219	-0.332	-0.332	0.000	0.000	0.000	0.000
83	A	83	ALA	0	0.019	0.024	23.341	-0.023	-0.023	0.000	0.000	0.000	0.000
84	A	84	THR	0	-0.019	0.009	24.846	0.022	0.022	0.000	0.000	0.000	0.000
85	A	85	VAL	0	-0.008	0.001	19.800	-0.030	-0.030	0.000	0.000	0.000	0.000
86	A	86	TYR	0	0.012	-0.003	21.863	0.042	0.042	0.000	0.000	0.000	0.000
87	A	87	TYR	0	0.004	-0.011	18.021	-0.043	-0.043	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.048	0.003	18.274	0.069	0.069	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.036	-0.022	16.672	-0.100	-0.100	0.000	0.000	0.000	0.000
90	A	90	VAL	0	0.023	0.027	16.839	0.071	0.071	0.000	0.000	0.000	0.000
91	A	91	LEU	0	0.042	0.009	16.447	-0.071	-0.071	0.000	0.000	0.000	0.000
92	A	92	PRO	0	-0.019	-0.016	13.340	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.937	-0.971	15.105	-0.188	-0.188	0.000	0.000	0.000	0.000
94	A	94	PHE	0	0.012	0.013	18.044	0.028	0.028	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.006	0.005	14.556	-0.019	-0.019	0.000	0.000	0.000	0.000
96	A	96	TYR	0	0.018	-0.018	12.950	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.849	-0.914	18.529	-0.177	-0.177	0.000	0.000	0.000	0.000
98	A	98	LEU	0	0.006	0.001	17.593	0.007	0.007	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.027	-0.002	15.847	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.005	-0.016	19.217	0.014	0.014	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.045	-0.024	22.422	0.019	0.019	0.000	0.000	0.000	0.000
102	A	102	PHE	0	0.063	0.009	20.447	0.014	0.014	0.000	0.000	0.000	0.000
103	A	103	ALA	0	-0.016	-0.002	21.798	0.011	0.011	0.000	0.000	0.000	0.000
104	A	104	LYS	1	0.908	0.953	23.520	0.212	0.212	0.000	0.000	0.000	0.000
105	A	105	LEU	0	0.007	0.000	26.344	0.014	0.014	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.027	0.008	22.859	0.008	0.008	0.000	0.000	0.000	0.000
107	A	107	ARG	1	0.891	0.952	27.239	0.183	0.183	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.038	0.021	30.374	0.013	0.013	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.030	0.016	32.924	0.005	0.005	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.055	-0.025	35.103	0.007	0.007	0.000	0.000	0.000	0.000
111	A	111	ARG	1	0.883	0.943	36.593	0.144	0.144	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.887	-0.970	41.235	-0.109	-0.109	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.904	-0.945	44.313	-0.101	-0.101	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.832	-0.924	39.088	-0.138	-0.138	0.000	0.000	0.000	0.000
115	A	115	PHE	0	-0.033	-0.032	39.564	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	116	GLN	0	0.013	-0.006	41.566	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	117	THR	0	-0.036	-0.016	42.522	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.803	-0.905	36.911	-0.171	-0.171	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.831	0.931	40.313	0.120	0.120	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.042	-0.029	42.453	0.000	0.000	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.003	0.016	37.972	0.002	0.002	0.000	0.000	0.000	0.000
122	A	122	ILE	0	0.045	0.021	37.006	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.064	-0.035	40.186	0.001	0.001	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.883	-0.939	42.647	-0.118	-0.118	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.929	-0.972	36.448	-0.189	-0.189	0.000	0.000	0.000	0.000
126	A	126	ILE	0	0.000	0.007	40.268	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	127	ALA	0	-0.016	-0.005	42.019	0.002	0.002	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.944	0.968	37.936	0.152	0.152	0.000	0.000	0.000	0.000
129	A	129	TYR	0	-0.033	-0.013	36.554	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	130	GLN	0	0.004	-0.021	41.104	0.004	0.004	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.857	-0.896	44.498	-0.106	-0.106	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.891	0.960	39.497	0.152	0.152	0.000	0.000	0.000	0.000
133	A	133	PRO	0	0.010	0.002	43.217	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	134	GLY	0	0.033	0.018	41.908	0.000	0.000	0.000	0.000	0.000	0.000
135	A	135	PHE	0	0.008	-0.004	36.603	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	136	MET	0	0.000	0.012	40.429	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	137	ALA	0	0.011	0.012	42.816	0.000	0.000	0.000	0.000	0.000	0.000
138	A	138	TYR	0	-0.003	-0.040	35.409	0.002	0.002	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.940	-0.961	39.904	-0.153	-0.153	0.000	0.000	0.000	0.000
140	A	140	TRP	0	-0.010	-0.034	40.801	0.003	0.003	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.000	0.009	40.849	0.003	0.003	0.000	0.000	0.000	0.000
142	A	142	ARG	1	0.956	0.962	33.103	0.217	0.217	0.000	0.000	0.000	0.000
143	A	143	ALA	0	-0.013	0.006	39.767	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	ARG	1	0.795	0.875	42.598	0.111	0.111	0.000	0.000	0.000	0.000
145	A	145	PHE	0	0.018	0.010	36.356	0.002	0.002	0.000	0.000	0.000	0.000
146	A	146	PHE	0	0.066	0.006	34.210	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	GLN	0	-0.102	-0.042	39.690	0.003	0.003	0.000	0.000	0.000	0.000
148	A	148	GLY	0	0.000	0.005	41.866	0.003	0.003	0.000	0.000	0.000	0.000
149	A	149	HIS	0	-0.005	0.005	33.062	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	150	PRO	0	0.045	0.021	34.642	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.023	0.007	30.164	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	152	GLY	0	-0.014	-0.020	33.909	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	153	ASN	0	-0.085	-0.052	35.722	0.015	0.015	0.000	0.000	0.000	0.000
154	A	154	SER	0	-0.013	-0.002	35.927	-0.011	-0.011	0.000	0.000	0.000	0.000
155	A	155	VAL	0	0.056	0.016	32.203	0.001	0.001	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.007	-0.006	35.089	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	GLY	0	0.059	0.040	37.433	0.004	0.004	0.000	0.000	0.000	0.000
158	A	158	THR	0	-0.035	-0.018	40.214	0.006	0.006	0.000	0.000	0.000	0.000
159	A	159	ARG	1	1.024	1.004	43.936	0.105	0.105	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.942	-0.980	46.179	-0.110	-0.110	0.000	0.000	0.000	0.000
161	A	161	SER	0	-0.030	-0.023	41.918	0.004	0.004	0.000	0.000	0.000	0.000
162	A	162	ILE	0	0.051	0.035	39.530	0.001	0.001	0.000	0.000	0.000	0.000
163	A	163	THR	0	-0.060	-0.049	43.514	0.003	0.003	0.000	0.000	0.000	0.000
164	A	164	ALA	0	-0.040	-0.023	46.648	0.003	0.003	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.002	0.034	39.021	0.002	0.002	0.000	0.000	0.000	0.000
166	A	166	THR	0	0.047	0.020	43.497	0.001	0.001	0.000	0.000	0.000	0.000
167	A	167	ARG	1	0.956	0.984	40.633	0.109	0.109	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.904	-0.954	39.809	-0.120	-0.120	0.000	0.000	0.000	0.000
169	A	169	GLY	0	-0.006	0.005	40.251	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	170	MET	0	-0.015	0.009	35.876	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	171	ALA	0	0.003	0.000	35.724	-0.011	-0.011	0.000	0.000	0.000	0.000
172	A	172	ALA	0	-0.019	-0.013	35.406	-0.008	-0.008	0.000	0.000	0.000	0.000
173	A	173	TYR	0	-0.020	-0.027	31.562	-0.009	-0.009	0.000	0.000	0.000	0.000
174	A	174	HIS	0	-0.004	-0.009	29.070	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.909	0.963	30.805	0.162	0.162	0.000	0.000	0.000	0.000
176	A	176	ARG	1	0.807	0.871	31.625	0.186	0.186	0.000	0.000	0.000	0.000
177	A	177	ARG	1	0.840	0.910	28.207	0.264	0.264	0.000	0.000	0.000	0.000
178	A	178	TYR	0	0.027	0.037	26.383	-0.032	-0.032	0.000	0.000	0.000	0.000
179	A	179	LEU	0	-0.005	0.002	25.936	0.018	0.018	0.000	0.000	0.000	0.000
180	A	180	PRO	0	0.047	0.013	21.785	-0.031	-0.031	0.000	0.000	0.000	0.000
181	A	181	LYS	1	0.923	0.978	20.739	0.204	0.204	0.000	0.000	0.000	0.000
182	A	182	ASN	0	-0.099	-0.034	21.731	-0.025	-0.025	0.000	0.000	0.000	0.000
183	A	183	MET	0	-0.040	-0.020	20.325	0.006	0.006	0.000	0.000	0.000	0.000
184	A	184	VAL	0	0.016	0.012	14.342	-0.026	-0.026	0.000	0.000	0.000	0.000
185	A	185	LEU	0	-0.039	0.001	13.772	0.045	0.045	0.000	0.000	0.000	0.000
186	A	186	ALA	0	0.012	0.004	11.870	-0.123	-0.123	0.000	0.000	0.000	0.000
187	A	187	ALA	0	0.026	-0.004	10.407	0.217	0.217	0.000	0.000	0.000	0.000
188	A	188	THR	0	-0.023	-0.009	7.869	-0.571	-0.571	0.000	0.000	0.000	0.000
189	A	189	GLY	0	0.058	0.019	7.140	0.545	0.545	0.000	0.000	0.000	0.000
190	A	190	ARG	1	0.894	0.959	7.089	-0.390	-0.390	0.000	0.000	0.000	0.000
191	A	191	VAL	0	-0.008	-0.007	7.217	0.345	0.345	0.000	0.000	0.000	0.000
192	A	192	ASP	-1	-0.881	-0.944	7.427	0.229	0.229	0.000	0.000	0.000	0.000
193	A	193	PHE	0	0.030	-0.015	6.129	-0.044	-0.044	0.000	0.000	0.000	0.000
194	A	194	ASP	-1	-0.858	-0.920	8.249	0.882	0.882	0.000	0.000	0.000	0.000
195	A	195	ARG	1	0.910	0.964	10.905	-0.094	-0.094	0.000	0.000	0.000	0.000
196	A	196	LEU	0	-0.028	-0.018	10.318	-0.040	-0.040	0.000	0.000	0.000	0.000
197	A	197	LEU	0	0.002	-0.002	10.999	-0.022	-0.022	0.000	0.000	0.000	0.000
198	A	198	ALA	0	-0.007	0.000	13.140	0.006	0.006	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.850	-0.932	15.911	-0.160	-0.160	0.000	0.000	0.000	0.000
200	A	200	ALA	0	0.020	0.008	15.831	0.002	0.002	0.000	0.000	0.000	0.000
201	A	201	GLU	-1	-0.926	-0.939	17.375	-0.134	-0.134	0.000	0.000	0.000	0.000
202	A	202	ARG	1	0.869	0.931	19.218	0.149	0.149	0.000	0.000	0.000	0.000
203	A	203	LEU	0	-0.093	-0.050	19.625	0.013	0.013	0.000	0.000	0.000	0.000
204	A	204	THR	0	-0.036	-0.038	20.303	0.001	0.001	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.968	-0.974	22.859	-0.119	-0.119	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.001	0.000	24.765	0.006	0.006	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.084	-0.044	21.927	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	208	PRO	0	-0.032	-0.018	26.889	0.006	0.006	0.000	0.000	0.000	0.000
209	A	209	GLU	-1	-0.905	-0.943	27.011	-0.162	-0.162	0.000	0.000	0.000	0.000
210	A	210	GLY	0	-0.028	-0.032	27.359	0.008	0.008	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.940	-0.973	25.855	-0.248	-0.248	0.000	0.000	0.000	0.000
212	A	212	ALA	0	0.000	-0.006	26.821	0.015	0.015	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.959	-0.959	27.212	-0.220	-0.220	0.000	0.000	0.000	0.000
214	A	214	ARG	1	0.738	0.844	25.791	0.339	0.339	0.000	0.000	0.000	0.000
215	A	215	ALA	0	0.014	0.014	29.671	0.006	0.006	0.000	0.000	0.000	0.000
216	A	216	TYR	0	-0.080	-0.097	25.948	-0.010	-0.010	0.000	0.000	0.000	0.000
217	A	217	PRO	0	0.007	0.018	32.413	0.006	0.006	0.000	0.000	0.000	0.000
218	A	218	PRO	0	0.019	-0.002	35.283	-0.008	-0.008	0.000	0.000	0.000	0.000
219	A	219	LEU	0	0.029	0.021	33.767	0.004	0.004	0.000	0.000	0.000	0.000
220	A	220	THR	0	-0.043	-0.032	36.928	0.001	0.001	0.000	0.000	0.000	0.000
221	A	221	PRO	0	-0.012	0.001	37.849	0.005	0.005	0.000	0.000	0.000	0.000
222	A	222	ALA	0	-0.022	0.008	40.643	0.007	0.007	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.010	-0.023	40.312	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	224	GLY	0	-0.013	-0.006	45.077	0.005	0.005	0.000	0.000	0.000	0.000
225	A	225	VAL	0	0.001	0.002	46.746	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	226	GLU	-1	-0.801	-0.871	48.541	-0.104	-0.104	0.000	0.000	0.000	0.000
227	A	227	GLU	-1	-0.875	-0.932	49.250	-0.086	-0.086	0.000	0.000	0.000	0.000
228	A	228	ARG	1	0.915	0.959	49.268	0.108	0.108	0.000	0.000	0.000	0.000
229	A	229	PRO	0	0.015	0.024	51.233	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	230	TYR	0	-0.038	-0.052	47.329	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	GLU	-1	-0.863	-0.941	52.312	-0.078	-0.078	0.000	0.000	0.000	0.000
232	A	232	LYS	1	0.814	0.908	48.773	0.107	0.107	0.000	0.000	0.000	0.000
233	A	233	ALA	0	-0.024	-0.007	49.356	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	234	ARG	1	0.936	0.968	49.836	0.093	0.093	0.000	0.000	0.000	0.000
235	A	235	ALA	0	0.037	0.017	47.986	0.002	0.002	0.000	0.000	0.000	0.000
236	A	236	LEU	0	-0.015	-0.003	47.782	0.001	0.001	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.019	-0.013	43.579	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	238	LEU	0	-0.014	-0.004	43.868	0.002	0.002	0.000	0.000	0.000	0.000
239	A	239	VAL	0	0.018	0.020	39.071	-0.005	-0.005	0.000	0.000	0.000	0.000
240	A	240	ALA	0	-0.027	-0.002	39.973	0.007	0.007	0.000	0.000	0.000	0.000
241	A	241	LEU	0	-0.028	-0.002	36.377	-0.009	-0.009	0.000	0.000	0.000	0.000
242	A	242	PHE	0	0.044	0.014	36.160	0.010	0.010	0.000	0.000	0.000	0.000
243	A	243	PRO	0	0.000	-0.001	35.257	-0.012	-0.012	0.000	0.000	0.000	0.000
244	A	244	GLY	0	0.030	0.018	31.346	0.005	0.005	0.000	0.000	0.000	0.000
245	A	245	VAL	0	-0.052	-0.014	26.436	0.006	0.006	0.000	0.000	0.000	0.000
246	A	246	ALA	0	-0.012	-0.001	25.942	-0.010	-0.010	0.000	0.000	0.000	0.000
247	A	247	TYR	0	0.048	0.020	19.242	-0.014	-0.014	0.000	0.000	0.000	0.000
248	A	248	GLN	0	-0.019	-0.015	20.808	-0.009	-0.009	0.000	0.000	0.000	0.000
249	A	249	GLU	-1	-0.912	-0.941	22.420	-0.246	-0.246	0.000	0.000	0.000	0.000
250	A	250	GLU	-1	-0.843	-0.935	20.089	-0.380	-0.380	0.000	0.000	0.000	0.000
251	A	251	ALA	0	-0.004	-0.020	22.765	0.009	0.009	0.000	0.000	0.000	0.000
252	A	252	ARG	1	0.783	0.846	18.413	0.545	0.545	0.000	0.000	0.000	0.000
253	A	253	PHE	0	-0.001	0.001	17.675	0.003	0.003	0.000	0.000	0.000	0.000
254	A	254	PRO	0	0.028	0.009	22.973	0.012	0.012	0.000	0.000	0.000	0.000
255	A	255	GLY	0	0.023	0.012	26.344	0.017	0.017	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.014	-0.032	23.122	0.037	0.037	0.000	0.000	0.000	0.000
257	A	257	VAL	0	-0.015	-0.001	25.062	0.011	0.011	0.000	0.000	0.000	0.000
258	A	258	LEU	0	-0.013	-0.003	27.456	0.014	0.014	0.000	0.000	0.000	0.000
259	A	259	ALA	0	0.018	0.005	28.960	0.011	0.011	0.000	0.000	0.000	0.000
260	A	260	HIS	1	0.851	0.915	25.794	0.256	0.256	0.000	0.000	0.000	0.000
261	A	261	LEU	0	-0.002	0.013	30.040	0.010	0.010	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.035	-0.023	32.539	0.012	0.012	0.000	0.000	0.000	0.000
263	A	263	GLY	0	-0.027	-0.027	33.285	0.009	0.009	0.000	0.000	0.000	0.000
264	A	264	GLU	-1	-0.868	-0.915	29.301	-0.205	-0.205	0.000	0.000	0.000	0.000
265	A	265	GLU	-1	-0.880	-0.947	32.793	-0.138	-0.138	0.000	0.000	0.000	0.000
266	A	266	GLY	0	-0.028	-0.015	34.399	0.000	0.000	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.101	-0.059	33.843	0.006	0.006	0.000	0.000	0.000	0.000
268	A	268	GLY	0	0.039	0.033	35.399	0.004	0.004	0.000	0.000	0.000	0.000
269	A	269	ARG	1	0.826	0.874	35.944	0.114	0.114	0.000	0.000	0.000	0.000
270	A	270	LEU	0	0.034	0.011	37.765	0.007	0.007	0.000	0.000	0.000	0.000
271	A	271	HIS	0	0.029	0.031	38.453	0.004	0.004	0.000	0.000	0.000	0.000
272	A	272	PHE	0	-0.024	-0.009	38.751	0.005	0.005	0.000	0.000	0.000	0.000
273	A	273	ALA	0	-0.023	-0.002	42.518	0.006	0.006	0.000	0.000	0.000	0.000
274	A	274	LEU	0	-0.020	-0.022	42.645	0.004	0.004	0.000	0.000	0.000	0.000
275	A	275	VAL	0	-0.007	0.006	41.098	0.003	0.003	0.000	0.000	0.000	0.000
276	A	276	ASP	-1	-0.935	-0.967	43.529	-0.078	-0.078	0.000	0.000	0.000	0.000
277	A	277	LYS	1	0.885	0.948	45.249	0.084	0.084	0.000	0.000	0.000	0.000
278	A	278	GLY	0	-0.023	-0.003	47.675	0.003	0.003	0.000	0.000	0.000	0.000
279	A	279	LEU	0	-0.101	-0.045	48.027	0.002	0.002	0.000	0.000	0.000	0.000
280	A	280	ALA	0	-0.022	-0.025	44.637	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	281	GLU	-1	-0.953	-0.971	43.789	-0.102	-0.102	0.000	0.000	0.000	0.000
282	A	282	VAL	0	-0.002	-0.002	38.717	-0.004	-0.004	0.000	0.000	0.000	0.000
283	A	283	ALA	0	0.013	-0.011	39.454	0.004	0.004	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.035	0.007	34.456	-0.006	-0.006	0.000	0.000	0.000	0.000
285	A	285	PHE	0	0.045	-0.008	33.086	0.007	0.007	0.000	0.000	0.000	0.000
286	A	286	GLY	0	0.004	0.009	30.597	-0.007	-0.007	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.044	-0.024	26.175	0.015	0.015	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.949	-0.971	27.284	-0.324	-0.324	0.000	0.000	0.000	0.000
289	A	289	GLU	-1	-0.865	-0.927	23.526	-0.356	-0.356	0.000	0.000	0.000	0.000
290	A	290	ALA	0	0.032	0.009	25.961	-0.008	-0.008	0.000	0.000	0.000	0.000
291	A	291	ASP	-1	-0.801	-0.869	24.817	-0.396	-0.396	0.000	0.000	0.000	0.000
292	A	292	ARG	1	0.845	0.906	25.477	0.321	0.321	0.000	0.000	0.000	0.000
293	A	293	ALA	0	-0.002	-0.002	27.675	0.026	0.026	0.000	0.000	0.000	0.000
294	A	294	GLY	0	0.086	0.049	28.092	-0.025	-0.025	0.000	0.000	0.000	0.000
295	A	295	THR	0	-0.101	-0.037	29.800	0.021	0.021	0.000	0.000	0.000	0.000
296	A	296	PHE	0	0.015	0.012	30.411	-0.014	-0.014	0.000	0.000	0.000	0.000
297	A	297	HIS	0	0.022	0.041	31.108	0.021	0.021	0.000	0.000	0.000	0.000
298	A	298	ALA	0	0.030	0.030	34.986	-0.004	-0.004	0.000	0.000	0.000	0.000
299	A	299	TYR	0	-0.009	-0.002	37.600	0.002	0.002	0.000	0.000	0.000	0.000
300	A	300	VAL	0	0.011	-0.004	39.256	0.001	0.001	0.000	0.000	0.000	0.000
301	A	301	GLN	0	-0.023	0.007	42.395	-0.004	-0.004	0.000	0.000	0.000	0.000
302	A	302	ALA	0	0.044	0.012	44.461	0.002	0.002	0.000	0.000	0.000	0.000
303	A	303	ASP	-1	-0.834	-0.921	47.855	-0.076	-0.076	0.000	0.000	0.000	0.000
304	A	304	PRO	0	-0.006	-0.010	51.653	0.000	0.000	0.000	0.000	0.000	0.000
305	A	305	ALA	0	-0.050	-0.022	53.269	0.001	0.001	0.000	0.000	0.000	0.000
306	A	306	ARG	1	0.949	0.979	52.882	0.075	0.075	0.000	0.000	0.000	0.000
307	A	307	LYS	1	0.928	0.963	51.295	0.077	0.077	0.000	0.000	0.000	0.000
308	A	308	GLY	0	-0.028	-0.009	51.241	-0.003	-0.003	0.000	0.000	0.000	0.000
309	A	309	GLU	-1	-0.885	-0.957	52.347	-0.072	-0.072	0.000	0.000	0.000	0.000
310	A	310	VAL	0	0.000	0.008	46.690	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	311	LEU	0	-0.017	-0.010	46.970	-0.004	-0.004	0.000	0.000	0.000	0.000
312	A	312	ALA	0	0.016	0.011	47.557	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	313	VAL	0	0.047	0.024	45.629	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	314	LEU	0	-0.015	-0.002	40.645	-0.003	-0.003	0.000	0.000	0.000	0.000
315	A	315	GLN	0	-0.034	-0.025	43.320	0.000	0.000	0.000	0.000	0.000	0.000
316	A	316	GLU	-1	-0.930	-0.965	45.011	-0.080	-0.080	0.000	0.000	0.000	0.000
317	A	317	GLU	-1	-0.978	-0.993	41.688	-0.098	-0.098	0.000	0.000	0.000	0.000
318	A	318	LEU	0	-0.042	-0.022	38.711	-0.003	-0.003	0.000	0.000	0.000	0.000
319	A	319	ASP	-1	-0.916	-0.951	41.457	-0.091	-0.091	0.000	0.000	0.000	0.000
320	A	320	ARG	1	0.841	0.913	43.675	0.083	0.083	0.000	0.000	0.000	0.000
321	A	321	LEU	0	-0.031	-0.016	36.231	0.002	0.002	0.000	0.000	0.000	0.000
322	A	322	GLY	0	0.018	0.009	39.844	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	323	ARG	1	0.925	0.974	40.853	0.080	0.080	0.000	0.000	0.000	0.000
324	A	324	GLU	-1	-1.008	-1.006	42.190	-0.077	-0.077	0.000	0.000	0.000	0.000
325	A	325	GLY	0	0.017	0.026	38.614	0.002	0.002	0.000	0.000	0.000	0.000
326	A	326	VAL	0	-0.034	-0.023	33.511	0.003	0.003	0.000	0.000	0.000	0.000
327	A	327	GLY	0	0.033	0.003	36.364	0.003	0.003	0.000	0.000	0.000	0.000
328	A	328	GLU	-1	-0.865	-0.963	30.821	-0.107	-0.107	0.000	0.000	0.000	0.000
329	A	329	GLU	-1	-0.941	-0.964	32.103	-0.068	-0.068	0.000	0.000	0.000	0.000
330	A	330	GLU	-1	-0.839	-0.898	33.203	-0.113	-0.113	0.000	0.000	0.000	0.000
331	A	331	VAL	0	0.044	0.022	28.922	-0.009	-0.009	0.000	0.000	0.000	0.000
332	A	332	GLU	-1	-0.843	-0.903	27.227	-0.137	-0.137	0.000	0.000	0.000	0.000
333	A	333	ARG	1	0.911	0.956	28.768	0.087	0.087	0.000	0.000	0.000	0.000
334	A	334	ALA	0	0.009	0.000	29.921	-0.007	-0.007	0.000	0.000	0.000	0.000
335	A	335	LYS	1	0.768	0.850	24.635	0.138	0.138	0.000	0.000	0.000	0.000
336	A	336	THR	0	-0.032	0.006	24.676	-0.015	-0.015	0.000	0.000	0.000	0.000
337	A	337	PRO	0	0.046	0.042	24.876	-0.013	-0.013	0.000	0.000	0.000	0.000
338	A	338	LEU	0	0.015	0.027	22.722	-0.021	-0.021	0.000	0.000	0.000	0.000
339	A	339	ALA	0	-0.024	-0.031	20.611	-0.033	-0.033	0.000	0.000	0.000	0.000
340	A	340	THR	0	-0.056	-0.050	19.988	-0.019	-0.019	0.000	0.000	0.000	0.000
341	A	341	GLY	0	0.010	0.007	20.645	-0.018	-0.018	0.000	0.000	0.000	0.000
342	A	342	LEU	0	-0.016	-0.013	17.439	-0.035	-0.035	0.000	0.000	0.000	0.000
343	A	343	VAL	0	-0.003	-0.004	15.807	-0.067	-0.067	0.000	0.000	0.000	0.000
344	A	344	PHE	0	-0.005	-0.008	16.174	-0.030	-0.030	0.000	0.000	0.000	0.000
345	A	345	ALA	0	-0.016	0.000	17.484	-0.016	-0.016	0.000	0.000	0.000	0.000
346	A	346	GLY	0	-0.023	-0.007	13.388	-0.074	-0.074	0.000	0.000	0.000	0.000
347	A	347	GLU	-1	-0.899	-0.953	12.314	-0.421	-0.421	0.000	0.000	0.000	0.000
348	A	348	THR	0	-0.029	-0.002	14.579	-0.009	-0.009	0.000	0.000	0.000	0.000
349	A	349	PRO	0	0.015	-0.010	12.140	-0.046	-0.046	0.000	0.000	0.000	0.000
350	A	350	MET	0	0.030	0.034	13.373	-0.107	-0.107	0.000	0.000	0.000	0.000
351	A	351	GLN	0	-0.003	-0.002	16.488	0.021	0.021	0.000	0.000	0.000	0.000
352	A	352	ARG	1	0.743	0.829	7.485	1.576	1.576	0.000	0.000	0.000	0.000
353	A	353	LEU	0	-0.061	-0.022	12.485	-0.136	-0.136	0.000	0.000	0.000	0.000
354	A	354	PHE	0	-0.008	0.005	13.401	-0.025	-0.025	0.000	0.000	0.000	0.000
355	A	355	HIS	0	0.040	0.008	13.570	0.070	0.070	0.000	0.000	0.000	0.000
356	A	356	LEU	0	-0.007	-0.002	8.943	-0.023	-0.023	0.000	0.000	0.000	0.000
357	A	357	GLY	0	-0.007	-0.017	12.825	-0.030	-0.030	0.000	0.000	0.000	0.000
358	A	358	MET	0	-0.010	0.012	15.194	0.069	0.069	0.000	0.000	0.000	0.000
359	A	359	GLU	-1	-0.742	-0.835	14.397	-0.617	-0.617	0.000	0.000	0.000	0.000
360	A	360	TYR	0	-0.038	-0.050	10.644	0.119	0.119	0.000	0.000	0.000	0.000
361	A	361	LEU	0	-0.038	-0.015	15.166	0.079	0.079	0.000	0.000	0.000	0.000
362	A	362	TYR	0	-0.070	-0.049	18.427	0.068	0.068	0.000	0.000	0.000	0.000
363	A	363	THR	0	-0.102	-0.081	16.869	0.044	0.044	0.000	0.000	0.000	0.000
364	A	364	GLY	0	-0.021	0.000	15.273	0.032	0.032	0.000	0.000	0.000	0.000
365	A	365	ARG	0	0.039	0.036	12.653	-0.047	-0.047	0.000	0.000	0.000	0.000
366	A	366	TYR	0	-0.082	-0.093	5.639	-0.222	-0.222	0.000	0.000	0.000	0.000
367	A	367	LEU	0	0.003	0.001	10.671	0.101	0.101	0.000	0.000	0.000	0.000
368	A	368	SER	0	0.054	0.028	8.237	0.070	0.070	0.000	0.000	0.000	0.000
369	A	369	LEU	0	0.058	0.016	10.332	0.165	0.165	0.000	0.000	0.000	0.000
370	A	370	GLU	-1	-0.808	-0.884	9.888	-0.902	-0.902	0.000	0.000	0.000	0.000
371	A	371	GLU	-1	-0.887	-0.932	10.945	-0.364	-0.364	0.000	0.000	0.000	0.000
372	A	372	VAL	0	-0.019	-0.006	12.716	0.102	0.102	0.000	0.000	0.000	0.000
373	A	373	LYS	1	0.900	0.954	15.433	0.300	0.300	0.000	0.000	0.000	0.000
374	A	374	ALA	0	-0.016	-0.010	14.886	0.060	0.060	0.000	0.000	0.000	0.000
375	A	375	ARG	1	0.779	0.871	13.866	0.602	0.602	0.000	0.000	0.000	0.000
376	A	376	VAL	0	0.027	0.014	18.529	0.036	0.036	0.000	0.000	0.000	0.000
377	A	377	GLN	0	0.014	-0.005	19.514	0.031	0.031	0.000	0.000	0.000	0.000
378	A	378	ARG	1	0.926	0.975	15.352	0.277	0.277	0.000	0.000	0.000	0.000
379	A	379	VAL	0	0.000	0.040	22.511	0.016	0.016	0.000	0.000	0.000	0.000
380	A	380	THR	0	0.030	0.033	25.162	0.016	0.016	0.000	0.000	0.000	0.000
381	A	381	SER	0	0.009	-0.019	28.627	-0.007	-0.007	0.000	0.000	0.000	0.000
382	A	382	ARG	1	0.808	0.905	31.837	0.104	0.104	0.000	0.000	0.000	0.000
383	A	383	GLU	-1	-0.879	-0.948	26.069	-0.187	-0.187	0.000	0.000	0.000	0.000
384	A	384	VAL	0	0.011	0.011	29.541	-0.006	-0.006	0.000	0.000	0.000	0.000
385	A	385	ASN	0	0.025	0.006	31.435	-0.004	-0.004	0.000	0.000	0.000	0.000
386	A	386	ALA	0	-0.005	0.008	32.328	0.003	0.003	0.000	0.000	0.000	0.000
387	A	387	LEU	0	-0.041	-0.019	29.472	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	388	LEU	0	0.000	-0.010	32.982	0.000	0.000	0.000	0.000	0.000	0.000
389	A	389	GLU	-1	-0.816	-0.901	36.307	-0.102	-0.102	0.000	0.000	0.000	0.000
390	A	390	ARG	1	0.849	0.938	30.333	0.186	0.186	0.000	0.000	0.000	0.000
391	A	391	GLY	0	0.062	0.040	36.992	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	392	PHE	0	-0.090	-0.049	31.699	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	393	LEU	0	0.010	-0.007	35.070	-0.003	-0.003	0.000	0.000	0.000	0.000
394	A	394	GLU	-1	-0.936	-0.946	38.547	-0.106	-0.106	0.000	0.000	0.000	0.000
395	A	395	LYS	1	0.896	0.943	41.264	0.116	0.116	0.000	0.000	0.000	0.000
396	A	396	GLY	0	0.069	0.027	40.808	-0.008	-0.008	0.000	0.000	0.000	0.000
397	A	397	LEU	0	-0.101	-0.039	41.475	0.007	0.007	0.000	0.000	0.000	0.000
398	A	398	TYR	0	0.008	-0.003	42.472	-0.006	-0.006	0.000	0.000	0.000	0.000
399	A	399	TYR	0	0.025	-0.012	44.124	0.006	0.006	0.000	0.000	0.000	0.000
400	A	400	LEU	0	0.008	0.000	45.284	-0.003	-0.003	0.000	0.000	0.000	0.000
401	A	401	VAL	0	0.012	0.013	46.596	0.003	0.003	0.000	0.000	0.000	0.000
402	A	402	LEU	0	0.003	0.005	48.742	0.000	0.000	0.000	0.000	0.000	0.000
403	A	403	PRO	0	0.006	-0.003	51.685	0.000	0.000	0.000	0.000	0.000	0.000
404	A	404	HIS	0	-0.049	-0.030	54.459	0.001	0.001	0.000	0.000	0.000	0.000
405	A	405	GLY	0	-0.027	0.005	57.646	0.002	0.002	0.000	0.000	0.000	0.000

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