FMO DATABASE

FMODB ID: L7ZZ9

Calculation Name: 4LE5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4LE5

Chain ID: A

ChEMBL ID:

UniProt ID:

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	388
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6416521.883618
FMO2-HF: Nuclear repulsion	6265641.842782
FMO2-HF: Total energy	-150880.040837
FMO2-MP2: Total energy	-151315.619911

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.
-13.714	-8.748	8.515	-6.397	-7.083	-0.064

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 : -0.017 / 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	LEU	0	0.013	0.015	3.405	-1.345	1.056	-0.006	-1.177	-1.217	0.002
4	A	4	PHE	0	-0.015	-0.004	5.222	0.510	0.550	-0.001	-0.003	-0.036	0.000
5	A	5	THR	0	0.020	0.031	8.959	-0.082	-0.082	0.000	0.000	0.000	0.000
6	A	6	SER	0	-0.010	0.005	11.702	0.055	0.055	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.924	-0.986	15.383	-0.418	-0.418	0.000	0.000	0.000	0.000
8	A	8	VAL	0	-0.001	-0.003	18.322	0.011	0.011	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.048	-0.020	21.759	0.002	0.002	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.019	-0.019	24.945	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.044	0.008	28.020	0.002	0.002	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.016	0.011	31.195	0.009	0.009	0.000	0.000	0.000	0.000
13	A	13	HIS	0	0.032	0.033	27.284	0.008	0.008	0.000	0.000	0.000	0.000
14	A	14	PRO	0	0.063	0.036	30.465	0.003	0.003	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.751	-0.894	29.333	-0.176	-0.176	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.744	0.871	28.383	0.206	0.206	0.000	0.000	0.000	0.000
17	A	17	CYS	0	-0.006	0.010	32.000	0.009	0.009	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.002	0.010	35.062	0.007	0.007	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.772	-0.905	31.707	-0.170	-0.170	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.017	-0.011	33.257	0.005	0.005	0.000	0.000	0.000	0.000
21	A	21	ILE	0	0.005	0.015	36.811	0.007	0.007	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.025	0.014	38.342	0.006	0.006	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.704	-0.859	36.317	-0.139	-0.139	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.034	-0.019	39.650	0.003	0.003	0.000	0.000	0.000	0.000
25	A	25	ILE	0	-0.037	-0.011	42.177	0.006	0.006	0.000	0.000	0.000	0.000
26	A	26	VAL	0	-0.003	-0.001	40.886	0.005	0.005	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.759	-0.883	41.426	-0.114	-0.114	0.000	0.000	0.000	0.000
28	A	28	ILE	0	-0.057	-0.019	44.204	0.004	0.004	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.002	-0.002	47.259	0.004	0.004	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.002	-0.001	43.796	0.003	0.003	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.902	0.969	47.638	0.084	0.084	0.000	0.000	0.000	0.000
32	A	32	ASN	0	-0.094	-0.058	49.035	0.005	0.005	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.822	-0.905	51.266	-0.068	-0.068	0.000	0.000	0.000	0.000
34	A	34	LYS	1	1.016	1.043	49.290	0.072	0.072	0.000	0.000	0.000	0.000
35	A	35	ASN	0	-0.103	-0.036	49.010	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	36	SER	0	0.025	-0.014	48.565	0.002	0.002	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.800	0.923	47.157	0.079	0.079	0.000	0.000	0.000	0.000
38	A	38	VAL	0	-0.012	-0.023	44.188	0.003	0.003	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.018	0.009	42.518	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	40	SER	0	0.006	0.011	42.610	0.003	0.003	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.841	-0.876	38.265	-0.129	-0.129	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.022	-0.022	38.946	0.007	0.007	0.000	0.000	0.000	0.000
43	A	43	PHE	0	-0.022	-0.002	38.209	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.014	-0.002	36.501	0.006	0.006	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.056	0.010	37.637	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.012	0.036	39.072	0.006	0.006	0.000	0.000	0.000	0.000
47	A	47	ASN	0	0.007	-0.013	41.040	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.820	0.901	42.811	0.072	0.072	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.039	0.019	41.817	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.024	-0.017	42.744	0.005	0.005	0.000	0.000	0.000	0.000
51	A	51	ILE	0	0.016	0.007	42.948	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.010	0.001	44.051	0.006	0.006	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.030	0.031	44.632	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.936	-0.976	45.629	-0.083	-0.083	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.024	-0.026	46.988	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.974	0.998	49.411	0.069	0.069	0.000	0.000	0.000	0.000
57	A	57	SER	0	0.001	-0.008	51.093	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	58	ASN	0	-0.017	-0.016	53.078	0.003	0.003	0.000	0.000	0.000	0.000
59	A	59	HIS	0	-0.029	0.004	52.275	0.004	0.004	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.949	0.975	53.821	0.055	0.055	0.000	0.000	0.000	0.000
61	A	61	LEU	0	0.026	0.007	49.268	0.000	0.000	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.048	-0.010	53.856	0.001	0.001	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.984	0.985	51.604	0.064	0.064	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.029	0.009	52.725	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.846	-0.928	52.208	-0.068	-0.068	0.000	0.000	0.000	0.000
66	A	66	TYR	0	0.003	-0.011	47.712	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.938	-0.968	48.111	-0.074	-0.074	0.000	0.000	0.000	0.000
68	A	68	ASN	0	0.029	-0.002	48.500	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.006	0.022	44.122	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.008	-0.011	43.295	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.910	0.952	43.646	0.069	0.069	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.915	-0.952	44.558	-0.084	-0.084	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.046	-0.023	39.590	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	74	LEU	0	0.000	-0.002	39.285	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.991	0.993	40.024	0.076	0.076	0.000	0.000	0.000	0.000
76	A	76	ASN	0	-0.024	-0.012	40.205	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.025	0.001	34.823	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	78	GLY	0	-0.036	-0.024	35.923	-0.008	-0.008	0.000	0.000	0.000	0.000
79	A	79	TYR	0	-0.059	-0.037	33.681	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.873	-0.969	39.845	-0.090	-0.090	0.000	0.000	0.000	0.000
81	A	81	GLY	0	-0.013	-0.002	42.804	0.004	0.004	0.000	0.000	0.000	0.000
82	A	82	ALA	0	-0.027	-0.001	43.040	0.004	0.004	0.000	0.000	0.000	0.000
83	A	83	GLY	0	-0.007	-0.009	43.841	0.003	0.003	0.000	0.000	0.000	0.000
84	A	84	HIS	0	-0.025	-0.004	40.112	0.004	0.004	0.000	0.000	0.000	0.000
85	A	85	PHE	0	0.006	0.009	34.898	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	86	SER	0	0.001	0.011	40.562	0.000	0.000	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.997	0.997	41.911	0.057	0.057	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.892	-0.957	42.664	-0.065	-0.065	0.000	0.000	0.000	0.000
89	A	89	GLN	0	-0.017	0.002	38.267	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	90	CYS	0	-0.026	-0.025	37.075	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	91	LEU	0	0.032	0.025	38.722	0.006	0.006	0.000	0.000	0.000	0.000
92	A	92	HIS	0	-0.011	-0.016	40.707	0.001	0.001	0.000	0.000	0.000	0.000
93	A	93	PRO	0	0.018	-0.002	43.249	0.002	0.002	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.940	-0.972	45.614	-0.067	-0.067	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.966	-0.977	46.113	-0.061	-0.061	0.000	0.000	0.000	0.000
96	A	96	VAL	0	-0.088	-0.026	43.822	0.000	0.000	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.850	-0.896	46.660	-0.063	-0.063	0.000	0.000	0.000	0.000
98	A	98	VAL	0	0.009	-0.008	46.587	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	99	MET	0	-0.085	-0.043	46.953	0.005	0.005	0.000	0.000	0.000	0.000
100	A	100	VAL	0	-0.001	-0.011	47.607	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	101	PHE	0	-0.053	-0.032	47.807	0.004	0.004	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.015	0.004	46.778	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	103	ASN	0	-0.021	-0.005	49.875	0.006	0.006	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.893	-0.955	51.056	-0.067	-0.067	0.000	0.000	0.000	0.000
105	A	105	GLN	0	-0.045	-0.026	48.994	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	106	SER	0	0.011	0.012	50.185	0.000	0.000	0.000	0.000	0.000	0.000
107	A	118	GLY	0	0.003	-0.004	47.753	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	119	GLU	-1	-0.914	-0.969	48.682	-0.070	-0.070	0.000	0.000	0.000	0.000
109	A	120	THR	0	-0.054	-0.013	47.780	0.002	0.002	0.000	0.000	0.000	0.000
110	A	121	GLY	0	-0.009	-0.010	47.683	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	122	ALA	0	-0.007	-0.018	42.584	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	123	GLY	0	0.008	-0.003	43.876	0.004	0.004	0.000	0.000	0.000	0.000
113	A	124	ASP	-1	-0.859	-0.925	40.815	-0.100	-0.100	0.000	0.000	0.000	0.000
114	A	125	GLN	0	-0.088	-0.052	38.914	0.004	0.004	0.000	0.000	0.000	0.000
115	A	126	GLY	0	0.018	0.009	36.790	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	127	ILE	0	-0.013	-0.008	30.621	0.005	0.005	0.000	0.000	0.000	0.000
117	A	128	MET	0	-0.038	-0.013	31.139	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	129	PHE	0	0.044	0.008	26.525	0.002	0.002	0.000	0.000	0.000	0.000
119	A	130	GLY	0	-0.014	0.005	27.630	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	131	PHE	0	-0.004	-0.006	18.384	-0.012	-0.012	0.000	0.000	0.000	0.000
121	A	132	ALA	0	0.007	0.008	23.076	0.010	0.010	0.000	0.000	0.000	0.000
122	A	133	SER	0	0.026	0.001	17.087	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	134	CYS	0	-0.048	-0.016	19.478	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	135	GLU	-1	-0.828	-0.913	13.359	-0.894	-0.894	0.000	0.000	0.000	0.000
125	A	136	ALA	0	-0.015	0.005	17.230	-0.019	-0.019	0.000	0.000	0.000	0.000
126	A	137	GLU	-1	-0.918	-0.969	19.177	-0.260	-0.260	0.000	0.000	0.000	0.000
127	A	138	GLU	-1	-0.844	-0.924	22.824	-0.234	-0.234	0.000	0.000	0.000	0.000
128	A	139	TYR	0	0.009	0.013	22.519	0.010	0.010	0.000	0.000	0.000	0.000
129	A	140	MET	0	0.027	0.032	20.835	0.009	0.009	0.000	0.000	0.000	0.000
130	A	141	PRO	0	-0.002	-0.003	16.277	-0.021	-0.021	0.000	0.000	0.000	0.000
131	A	142	ALA	0	0.033	0.001	13.253	0.031	0.031	0.000	0.000	0.000	0.000
132	A	143	ALA	0	-0.014	-0.001	12.451	0.052	0.052	0.000	0.000	0.000	0.000
133	A	144	ILE	0	0.031	-0.002	14.337	0.054	0.054	0.000	0.000	0.000	0.000
134	A	145	SER	0	0.002	0.023	17.911	0.062	0.062	0.000	0.000	0.000	0.000
135	A	146	TYR	0	0.051	0.008	14.679	0.056	0.056	0.000	0.000	0.000	0.000
136	A	147	ALA	0	0.009	0.002	17.078	0.042	0.042	0.000	0.000	0.000	0.000
137	A	148	ARG	1	0.947	0.984	18.581	0.334	0.334	0.000	0.000	0.000	0.000
138	A	149	MET	0	0.042	0.038	21.081	0.026	0.026	0.000	0.000	0.000	0.000
139	A	150	LEU	0	-0.016	-0.019	17.882	0.032	0.032	0.000	0.000	0.000	0.000
140	A	151	CYS	0	-0.070	-0.029	22.111	0.036	0.036	0.000	0.000	0.000	0.000
141	A	152	ASP	-1	-0.864	-0.930	24.062	-0.230	-0.230	0.000	0.000	0.000	0.000
142	A	153	ARG	1	0.839	0.933	25.057	0.226	0.226	0.000	0.000	0.000	0.000
143	A	154	VAL	0	-0.012	-0.017	24.311	0.018	0.018	0.000	0.000	0.000	0.000
144	A	155	TYR	0	-0.022	-0.018	27.300	0.016	0.016	0.000	0.000	0.000	0.000
145	A	156	ALA	0	-0.001	0.004	29.724	0.014	0.014	0.000	0.000	0.000	0.000
146	A	157	TYR	0	-0.062	-0.063	30.298	0.010	0.010	0.000	0.000	0.000	0.000
147	A	158	ALA	0	0.015	-0.005	31.191	0.010	0.010	0.000	0.000	0.000	0.000
148	A	159	LYS	1	0.879	0.927	32.962	0.135	0.135	0.000	0.000	0.000	0.000
149	A	160	ALA	0	-0.054	-0.011	35.365	0.008	0.008	0.000	0.000	0.000	0.000
150	A	161	ASN	0	-0.071	-0.023	34.773	0.013	0.013	0.000	0.000	0.000	0.000
151	A	162	PRO	0	0.064	0.038	35.950	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	163	HIS	0	-0.039	-0.012	37.663	0.002	0.002	0.000	0.000	0.000	0.000
153	A	164	GLU	-1	-0.897	-0.936	34.249	-0.104	-0.104	0.000	0.000	0.000	0.000
154	A	165	LEU	0	-0.013	-0.023	29.356	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	166	GLY	0	0.045	0.030	32.381	0.005	0.005	0.000	0.000	0.000	0.000
156	A	167	VAL	0	0.026	-0.003	31.612	-0.009	-0.009	0.000	0.000	0.000	0.000
157	A	168	ASP	-1	-0.854	-0.897	29.381	-0.178	-0.178	0.000	0.000	0.000	0.000
158	A	169	ILE	0	0.005	-0.003	24.845	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	170	LYS	1	0.952	0.971	20.774	0.267	0.267	0.000	0.000	0.000	0.000
160	A	171	THR	0	-0.039	-0.020	19.443	0.004	0.004	0.000	0.000	0.000	0.000
161	A	172	GLN	0	-0.006	-0.008	15.474	-0.010	-0.010	0.000	0.000	0.000	0.000
162	A	173	VAL	0	0.006	0.017	12.619	0.014	0.014	0.000	0.000	0.000	0.000
163	A	174	THR	0	-0.026	-0.030	7.261	0.020	0.020	0.000	0.000	0.000	0.000
164	A	175	ILE	0	0.003	-0.003	8.177	0.064	0.064	0.000	0.000	0.000	0.000
165	A	176	ASP	-1	-0.818	-0.922	2.381	-15.285	-13.020	3.972	-3.148	-3.089	-0.042
166	A	177	TYR	0	0.030	0.005	4.803	0.877	0.877	0.000	0.000	0.000	0.000
167	A	178	GLY	0	-0.033	-0.001	2.906	1.008	1.647	0.131	-0.228	-0.543	0.000
168	A	179	THR	0	-0.017	-0.023	2.227	-0.298	-0.730	4.420	-1.833	-2.155	-0.024
169	A	180	LYS	1	0.983	0.994	4.945	0.495	0.548	-0.001	-0.008	-0.043	0.000
170	A	181	ALA	0	0.055	0.020	8.199	0.036	0.036	0.000	0.000	0.000	0.000
171	A	182	ASN	0	-0.033	-0.024	7.151	0.327	0.327	0.000	0.000	0.000	0.000
172	A	183	PHE	0	-0.013	0.003	8.942	0.082	0.082	0.000	0.000	0.000	0.000
173	A	184	GLU	-1	-0.929	-0.974	10.504	-0.302	-0.302	0.000	0.000	0.000	0.000
174	A	185	ASN	0	-0.046	-0.018	12.735	0.108	0.108	0.000	0.000	0.000	0.000
175	A	186	CYS	0	-0.029	-0.005	13.692	0.061	0.061	0.000	0.000	0.000	0.000
176	A	187	LYS	1	0.930	0.958	11.169	0.508	0.508	0.000	0.000	0.000	0.000
177	A	188	PRO	0	0.028	0.018	9.075	-0.216	-0.216	0.000	0.000	0.000	0.000
178	A	189	GLN	0	-0.049	-0.027	6.286	0.365	0.365	0.000	0.000	0.000	0.000
179	A	190	SER	0	0.017	0.001	6.405	0.332	0.332	0.000	0.000	0.000	0.000
180	A	191	ILE	0	0.009	0.017	8.079	-0.350	-0.350	0.000	0.000	0.000	0.000
181	A	192	HIS	0	0.000	0.006	5.206	-0.087	-0.087	0.000	0.000	0.000	0.000
182	A	193	THR	0	-0.034	-0.050	8.147	0.341	0.341	0.000	0.000	0.000	0.000
183	A	194	ILE	0	0.007	0.027	11.051	-0.070	-0.070	0.000	0.000	0.000	0.000
184	A	195	VAL	0	-0.021	-0.004	14.546	0.065	0.065	0.000	0.000	0.000	0.000
185	A	196	VAL	0	0.021	0.012	17.034	-0.015	-0.015	0.000	0.000	0.000	0.000
186	A	197	SER	0	-0.056	-0.029	20.762	0.025	0.025	0.000	0.000	0.000	0.000
187	A	198	ALA	0	0.027	-0.001	23.585	-0.007	-0.007	0.000	0.000	0.000	0.000
188	A	199	PRO	0	0.021	0.046	27.247	0.008	0.008	0.000	0.000	0.000	0.000
189	A	200	CYS	0	-0.035	-0.013	30.624	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	201	VAL	0	0.072	0.040	32.979	0.004	0.004	0.000	0.000	0.000	0.000
191	A	202	GLU	-1	-0.947	-0.986	36.133	-0.063	-0.063	0.000	0.000	0.000	0.000
192	A	203	SER	0	0.049	0.040	37.962	0.001	0.001	0.000	0.000	0.000	0.000
193	A	204	MET	0	-0.012	0.013	33.068	0.000	0.000	0.000	0.000	0.000	0.000
194	A	205	LYS	1	0.970	0.981	34.076	0.054	0.054	0.000	0.000	0.000	0.000
195	A	206	ILE	0	0.007	-0.001	27.013	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	207	GLU	-1	-0.886	-0.960	28.712	-0.077	-0.077	0.000	0.000	0.000	0.000
197	A	208	ASP	-1	-0.879	-0.939	29.179	-0.084	-0.084	0.000	0.000	0.000	0.000
198	A	209	LEU	0	0.011	0.010	26.424	-0.007	-0.007	0.000	0.000	0.000	0.000
199	A	210	ARG	1	0.832	0.881	23.725	0.115	0.115	0.000	0.000	0.000	0.000
200	A	211	SER	0	-0.018	0.002	25.614	-0.015	-0.015	0.000	0.000	0.000	0.000
201	A	212	LEU	0	-0.023	-0.005	27.572	-0.008	-0.008	0.000	0.000	0.000	0.000
202	A	213	VAL	0	0.053	0.002	23.174	-0.009	-0.009	0.000	0.000	0.000	0.000
203	A	214	MET	0	-0.017	-0.005	20.048	-0.026	-0.026	0.000	0.000	0.000	0.000
204	A	215	LYS	1	0.958	0.970	23.661	0.114	0.114	0.000	0.000	0.000	0.000
205	A	216	LEU	0	-0.029	0.009	25.635	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	217	ILE	0	0.011	-0.005	19.078	-0.015	-0.015	0.000	0.000	0.000	0.000
207	A	218	LEU	0	-0.065	-0.043	20.800	-0.017	-0.017	0.000	0.000	0.000	0.000
208	A	219	ASP	-1	-0.937	-0.964	22.838	-0.175	-0.175	0.000	0.000	0.000	0.000
209	A	220	SER	0	-0.038	0.003	21.911	0.010	0.010	0.000	0.000	0.000	0.000
210	A	221	ASN	0	0.000	-0.002	23.200	0.008	0.008	0.000	0.000	0.000	0.000
211	A	222	LEU	0	-0.006	-0.009	16.983	-0.024	-0.024	0.000	0.000	0.000	0.000
212	A	223	PRO	0	0.018	0.018	16.029	0.030	0.030	0.000	0.000	0.000	0.000
213	A	224	LYS	1	0.978	0.965	16.647	0.197	0.197	0.000	0.000	0.000	0.000
214	A	225	GLU	-1	-0.944	-0.961	15.024	-0.363	-0.363	0.000	0.000	0.000	0.000
215	A	226	LEU	0	-0.038	-0.008	10.941	-0.066	-0.066	0.000	0.000	0.000	0.000
216	A	227	PHE	0	0.005	-0.002	11.974	-0.079	-0.079	0.000	0.000	0.000	0.000
217	A	228	ASP	-1	-0.808	-0.918	13.798	-0.192	-0.192	0.000	0.000	0.000	0.000
218	A	229	PRO	0	0.005	0.007	14.742	-0.012	-0.012	0.000	0.000	0.000	0.000
219	A	230	ASN	0	-0.043	-0.017	16.762	0.039	0.039	0.000	0.000	0.000	0.000
220	A	231	LYS	1	0.861	0.927	11.188	0.176	0.176	0.000	0.000	0.000	0.000
221	A	232	THR	0	-0.019	0.010	11.214	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	233	ARG	1	0.940	0.983	10.084	0.329	0.329	0.000	0.000	0.000	0.000
223	A	234	ILE	0	0.039	0.008	13.248	-0.070	-0.070	0.000	0.000	0.000	0.000
224	A	235	LEU	0	-0.043	-0.022	14.681	0.053	0.053	0.000	0.000	0.000	0.000
225	A	236	ILE	0	0.047	0.027	17.902	-0.023	-0.023	0.000	0.000	0.000	0.000
226	A	237	ASN	0	0.008	0.002	21.463	0.010	0.010	0.000	0.000	0.000	0.000
227	A	238	PRO	0	0.013	0.011	18.925	0.023	0.023	0.000	0.000	0.000	0.000
228	A	239	THR	0	-0.003	0.002	21.281	0.012	0.012	0.000	0.000	0.000	0.000
229	A	240	GLY	0	-0.021	0.004	24.483	0.013	0.013	0.000	0.000	0.000	0.000
230	A	241	LYS	1	0.859	0.900	26.676	0.070	0.070	0.000	0.000	0.000	0.000
231	A	242	TYR	0	-0.016	0.000	26.439	0.001	0.001	0.000	0.000	0.000	0.000
232	A	243	VAL	0	0.026	0.019	31.370	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	244	ASN	0	-0.009	-0.001	34.430	0.000	0.000	0.000	0.000	0.000	0.000
234	A	245	HIS	0	-0.040	-0.029	32.057	-0.010	-0.010	0.000	0.000	0.000	0.000
235	A	246	SER	0	0.043	0.029	32.832	0.011	0.011	0.000	0.000	0.000	0.000
236	A	247	SER	0	0.063	0.011	34.637	0.000	0.000	0.000	0.000	0.000	0.000
237	A	248	LEU	0	-0.133	-0.030	36.135	0.003	0.003	0.000	0.000	0.000	0.000
238	A	249	HIS	0	-0.060	-0.054	34.755	0.004	0.004	0.000	0.000	0.000	0.000
239	A	250	ASP	-1	-0.955	-0.963	30.671	-0.145	-0.145	0.000	0.000	0.000	0.000
240	A	251	SER	0	-0.050	-0.017	33.801	0.001	0.001	0.000	0.000	0.000	0.000
241	A	252	GLY	0	0.026	0.001	33.136	-0.009	-0.009	0.000	0.000	0.000	0.000
242	A	253	LEU	0	-0.091	-0.057	33.382	0.009	0.009	0.000	0.000	0.000	0.000
243	A	254	THR	0	0.030	-0.026	33.390	-0.009	-0.009	0.000	0.000	0.000	0.000
244	A	255	GLY	0	-0.024	-0.007	32.205	0.002	0.002	0.000	0.000	0.000	0.000
245	A	256	ARG	1	0.945	0.976	29.305	0.159	0.159	0.000	0.000	0.000	0.000
246	A	257	LYS	1	0.832	0.903	25.169	0.213	0.213	0.000	0.000	0.000	0.000
247	A	258	LEU	0	0.054	0.050	26.624	-0.014	-0.014	0.000	0.000	0.000	0.000
248	A	259	ILE	0	-0.011	0.022	20.284	-0.009	-0.009	0.000	0.000	0.000	0.000
249	A	260	VAL	0	0.016	0.001	21.525	-0.024	-0.024	0.000	0.000	0.000	0.000
250	A	261	ASP	-1	-0.879	-0.920	23.054	-0.241	-0.241	0.000	0.000	0.000	0.000
251	A	262	SER	0	-0.006	-0.030	24.190	0.005	0.005	0.000	0.000	0.000	0.000
252	A	263	PHE	0	0.055	0.011	20.702	-0.014	-0.014	0.000	0.000	0.000	0.000
253	A	264	GLY	0	0.006	0.008	18.374	-0.056	-0.056	0.000	0.000	0.000	0.000
254	A	265	GLY	0	0.028	0.012	16.619	-0.070	-0.070	0.000	0.000	0.000	0.000
255	A	266	TYR	0	-0.063	-0.046	12.409	-0.028	-0.028	0.000	0.000	0.000	0.000
256	A	267	SER	0	-0.028	-0.026	17.173	0.019	0.019	0.000	0.000	0.000	0.000
257	A	268	PRO	0	0.000	0.025	20.634	-0.005	-0.005	0.000	0.000	0.000	0.000
258	A	269	ILE	0	0.013	0.011	23.250	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	270	GLY	0	0.010	0.003	26.078	0.007	0.007	0.000	0.000	0.000	0.000
260	A	271	GLY	0	-0.013	-0.007	29.169	0.009	0.009	0.000	0.000	0.000	0.000
261	A	272	GLY	0	0.024	0.032	30.137	0.006	0.006	0.000	0.000	0.000	0.000
262	A	273	ALA	0	-0.001	-0.015	31.848	-0.010	-0.010	0.000	0.000	0.000	0.000
263	A	274	GLN	0	-0.045	-0.037	30.734	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	275	SER	0	0.011	-0.016	33.951	0.005	0.005	0.000	0.000	0.000	0.000
265	A	276	SER	0	-0.029	-0.014	35.893	0.004	0.004	0.000	0.000	0.000	0.000
266	A	277	LYS	1	0.851	0.947	36.056	0.144	0.144	0.000	0.000	0.000	0.000
267	A	278	ASP	-1	-0.736	-0.822	40.214	-0.102	-0.102	0.000	0.000	0.000	0.000
268	A	279	TYR	0	0.008	-0.035	40.619	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	280	THR	0	-0.113	-0.102	41.545	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	281	LYS	1	0.895	0.962	39.434	0.101	0.101	0.000	0.000	0.000	0.000
271	A	282	VAL	0	0.053	0.017	38.143	-0.005	-0.005	0.000	0.000	0.000	0.000
272	A	283	ASP	-1	-0.834	-0.908	35.061	-0.148	-0.148	0.000	0.000	0.000	0.000
273	A	284	ARG	1	0.759	0.888	33.952	0.133	0.133	0.000	0.000	0.000	0.000
274	A	285	SER	0	0.010	-0.007	34.858	-0.009	-0.009	0.000	0.000	0.000	0.000
275	A	286	GLY	0	0.050	0.012	35.344	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	287	LEU	0	-0.009	0.007	28.299	-0.007	-0.007	0.000	0.000	0.000	0.000
277	A	288	TYR	0	-0.010	-0.019	31.228	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	289	ALA	0	0.029	0.003	33.018	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	290	GLY	0	0.038	0.025	31.059	0.001	0.001	0.000	0.000	0.000	0.000
280	A	291	ARG	1	0.735	0.814	24.282	0.272	0.272	0.000	0.000	0.000	0.000
281	A	292	TRP	0	-0.026	-0.002	29.017	-0.007	-0.007	0.000	0.000	0.000	0.000
282	A	293	LEU	0	-0.009	-0.002	31.479	0.001	0.001	0.000	0.000	0.000	0.000
283	A	294	ALA	0	0.031	0.016	26.120	0.001	0.001	0.000	0.000	0.000	0.000
284	A	295	LYS	1	0.746	0.851	26.805	0.218	0.218	0.000	0.000	0.000	0.000
285	A	296	ASN	0	-0.031	-0.036	27.861	0.006	0.006	0.000	0.000	0.000	0.000
286	A	297	ILE	0	0.016	0.016	27.245	0.006	0.006	0.000	0.000	0.000	0.000
287	A	298	VAL	0	-0.036	-0.012	22.934	0.004	0.004	0.000	0.000	0.000	0.000
288	A	299	ALA	0	-0.005	-0.002	26.037	0.003	0.003	0.000	0.000	0.000	0.000
289	A	300	ALA	0	-0.069	-0.038	27.894	0.011	0.011	0.000	0.000	0.000	0.000
290	A	301	GLY	0	-0.027	-0.009	26.324	0.012	0.012	0.000	0.000	0.000	0.000
291	A	302	LEU	0	-0.026	-0.003	26.927	0.008	0.008	0.000	0.000	0.000	0.000
292	A	303	ALA	0	0.031	0.019	23.440	0.006	0.006	0.000	0.000	0.000	0.000
293	A	304	LYS	1	0.896	0.952	17.028	0.320	0.320	0.000	0.000	0.000	0.000
294	A	305	LYS	1	0.928	0.957	14.898	0.603	0.603	0.000	0.000	0.000	0.000
295	A	306	CYS	0	-0.040	-0.005	21.028	0.029	0.029	0.000	0.000	0.000	0.000
296	A	307	ILE	0	0.014	0.011	21.354	-0.018	-0.018	0.000	0.000	0.000	0.000
297	A	308	VAL	0	-0.008	-0.007	25.169	0.020	0.020	0.000	0.000	0.000	0.000
298	A	309	GLN	0	-0.006	-0.002	28.969	-0.013	-0.013	0.000	0.000	0.000	0.000
299	A	310	LEU	0	-0.017	-0.010	30.810	0.012	0.012	0.000	0.000	0.000	0.000
300	A	311	SER	0	0.030	0.018	34.052	-0.006	-0.006	0.000	0.000	0.000	0.000
301	A	312	TYR	0	-0.026	-0.029	36.638	0.004	0.004	0.000	0.000	0.000	0.000
302	A	313	ALA	0	0.024	0.016	40.127	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	314	ILE	0	0.032	0.024	43.057	0.001	0.001	0.000	0.000	0.000	0.000
304	A	315	GLY	0	-0.015	-0.002	45.380	0.004	0.004	0.000	0.000	0.000	0.000
305	A	316	VAL	0	-0.054	-0.025	45.428	0.004	0.004	0.000	0.000	0.000	0.000
306	A	317	ALA	0	0.008	0.017	45.299	-0.004	-0.004	0.000	0.000	0.000	0.000
307	A	318	LYS	1	0.952	0.970	43.966	0.068	0.068	0.000	0.000	0.000	0.000
308	A	319	PRO	0	0.055	0.031	38.950	0.002	0.002	0.000	0.000	0.000	0.000
309	A	320	THR	0	-0.046	-0.031	40.117	0.002	0.002	0.000	0.000	0.000	0.000
310	A	321	SER	0	-0.052	-0.036	36.021	0.001	0.001	0.000	0.000	0.000	0.000
311	A	322	VAL	0	0.034	0.000	34.935	-0.005	-0.005	0.000	0.000	0.000	0.000
312	A	323	SER	0	-0.004	0.005	31.046	0.010	0.010	0.000	0.000	0.000	0.000
313	A	324	VAL	0	-0.044	-0.024	28.134	-0.012	-0.012	0.000	0.000	0.000	0.000
314	A	325	ASP	-1	-0.822	-0.897	23.898	-0.233	-0.233	0.000	0.000	0.000	0.000
315	A	326	CYS	0	-0.038	-0.024	23.676	-0.026	-0.026	0.000	0.000	0.000	0.000
316	A	327	MET	0	-0.058	-0.008	18.949	-0.053	-0.053	0.000	0.000	0.000	0.000
317	A	328	GLY	0	0.017	0.015	19.207	-0.021	-0.021	0.000	0.000	0.000	0.000
318	A	329	THR	0	-0.096	-0.063	18.217	0.014	0.014	0.000	0.000	0.000	0.000
319	A	330	ASN	0	-0.040	-0.032	20.931	-0.008	-0.008	0.000	0.000	0.000	0.000
320	A	331	THR	0	-0.059	-0.044	23.924	0.011	0.011	0.000	0.000	0.000	0.000
321	A	332	SER	0	-0.050	-0.029	25.858	0.017	0.017	0.000	0.000	0.000	0.000
322	A	333	VAL	0	-0.018	0.003	29.410	0.004	0.004	0.000	0.000	0.000	0.000
323	A	334	ASN	0	0.066	0.032	28.856	-0.015	-0.015	0.000	0.000	0.000	0.000
324	A	335	ASP	-1	-0.679	-0.857	26.303	-0.179	-0.179	0.000	0.000	0.000	0.000
325	A	336	ASP	-1	-0.917	-0.934	29.685	-0.098	-0.098	0.000	0.000	0.000	0.000
326	A	337	VAL	0	-0.049	-0.027	33.226	0.002	0.002	0.000	0.000	0.000	0.000
327	A	338	LEU	0	0.006	-0.007	28.824	0.002	0.002	0.000	0.000	0.000	0.000
328	A	339	SER	0	0.007	-0.007	32.036	-0.005	-0.005	0.000	0.000	0.000	0.000
329	A	340	ASP	-1	-0.852	-0.915	34.122	-0.080	-0.080	0.000	0.000	0.000	0.000
330	A	341	PHE	0	-0.010	-0.004	35.740	0.003	0.003	0.000	0.000	0.000	0.000
331	A	342	VAL	0	-0.013	-0.013	33.447	0.002	0.002	0.000	0.000	0.000	0.000
332	A	343	MET	0	-0.013	-0.019	36.813	0.003	0.003	0.000	0.000	0.000	0.000
333	A	344	GLN	0	-0.102	-0.042	39.457	0.005	0.005	0.000	0.000	0.000	0.000
334	A	345	ASN	0	-0.119	-0.056	39.660	0.008	0.008	0.000	0.000	0.000	0.000
335	A	346	PHE	0	-0.058	-0.021	37.010	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	347	SER	0	-0.009	0.003	40.772	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	348	LEU	0	0.060	0.020	36.746	0.000	0.000	0.000	0.000	0.000	0.000
338	A	349	THR	0	0.009	0.034	40.756	-0.003	-0.003	0.000	0.000	0.000	0.000
339	A	350	PRO	0	0.053	0.020	42.430	-0.003	-0.003	0.000	0.000	0.000	0.000
340	A	351	ASN	0	-0.007	-0.014	43.486	-0.004	-0.004	0.000	0.000	0.000	0.000
341	A	352	TRP	0	0.036	0.032	38.854	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	353	ILE	0	-0.002	0.001	38.263	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	354	ARG	1	0.827	0.906	41.220	0.082	0.082	0.000	0.000	0.000	0.000
344	A	355	ASP	-1	-0.822	-0.911	43.473	-0.087	-0.087	0.000	0.000	0.000	0.000
345	A	356	LYS	1	0.786	0.927	38.455	0.124	0.124	0.000	0.000	0.000	0.000
346	A	357	PHE	0	-0.044	-0.044	35.919	-0.004	-0.004	0.000	0.000	0.000	0.000
347	A	358	HIS	0	0.019	0.013	40.563	0.000	0.000	0.000	0.000	0.000	0.000
348	A	359	LEU	0	0.001	0.006	38.555	0.000	0.000	0.000	0.000	0.000	0.000
349	A	360	ASP	-1	-0.887	-0.939	42.391	-0.091	-0.091	0.000	0.000	0.000	0.000
350	A	361	LYS	1	0.849	0.919	44.989	0.086	0.086	0.000	0.000	0.000	0.000
351	A	362	PRO	0	0.044	0.052	42.451	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	363	SER	0	-0.015	-0.003	43.019	0.004	0.004	0.000	0.000	0.000	0.000
353	A	364	LYS	1	0.967	0.981	40.582	0.109	0.109	0.000	0.000	0.000	0.000
354	A	365	GLU	-1	-0.932	-0.970	41.589	-0.100	-0.100	0.000	0.000	0.000	0.000
355	A	366	THR	0	-0.053	-0.035	40.966	-0.003	-0.003	0.000	0.000	0.000	0.000
356	A	367	PHE	0	0.002	0.003	37.478	-0.008	-0.008	0.000	0.000	0.000	0.000
357	A	368	LEU	0	0.000	0.002	38.521	0.008	0.008	0.000	0.000	0.000	0.000
358	A	369	TYR	0	-0.006	-0.048	37.824	-0.010	-0.010	0.000	0.000	0.000	0.000
359	A	370	ALA	0	0.018	-0.002	36.672	-0.009	-0.009	0.000	0.000	0.000	0.000
360	A	371	ASP	-1	-0.901	-0.953	36.017	-0.159	-0.159	0.000	0.000	0.000	0.000
361	A	372	VAL	0	-0.011	-0.006	32.526	-0.010	-0.010	0.000	0.000	0.000	0.000
362	A	373	ALA	0	-0.069	-0.032	31.926	-0.014	-0.014	0.000	0.000	0.000	0.000
363	A	374	ALA	0	-0.014	-0.015	31.460	-0.011	-0.011	0.000	0.000	0.000	0.000
364	A	375	ARG	1	0.752	0.868	29.556	0.171	0.171	0.000	0.000	0.000	0.000
365	A	376	GLY	0	-0.022	0.011	27.368	-0.021	-0.021	0.000	0.000	0.000	0.000
366	A	377	GLN	0	0.061	0.032	28.178	0.018	0.018	0.000	0.000	0.000	0.000
367	A	378	VAL	0	-0.036	-0.019	25.302	0.012	0.012	0.000	0.000	0.000	0.000
368	A	379	GLY	0	-0.023	-0.027	25.550	-0.010	-0.010	0.000	0.000	0.000	0.000
369	A	380	GLN	0	0.021	0.038	26.409	0.005	0.005	0.000	0.000	0.000	0.000
370	A	381	LYS	1	0.937	0.961	29.364	0.194	0.194	0.000	0.000	0.000	0.000
371	A	382	ASP	-1	-0.821	-0.903	31.264	-0.165	-0.165	0.000	0.000	0.000	0.000
372	A	383	TYR	0	0.010	-0.001	30.407	0.013	0.013	0.000	0.000	0.000	0.000
373	A	384	PRO	0	0.058	0.026	34.580	-0.003	-0.003	0.000	0.000	0.000	0.000
374	A	385	TRP	0	-0.043	-0.022	31.448	0.009	0.009	0.000	0.000	0.000	0.000
375	A	386	GLU	-1	-0.746	-0.830	28.496	-0.258	-0.258	0.000	0.000	0.000	0.000
376	A	387	LYN	0	0.028	0.037	31.698	-0.007	-0.007	0.000	0.000	0.000	0.000
377	A	388	LEU	0	-0.018	-0.023	29.748	-0.002	-0.002	0.000	0.000	0.000	0.000
378	A	389	ASP	-1	-0.831	-0.921	33.806	-0.123	-0.123	0.000	0.000	0.000	0.000
379	A	390	ALA	0	0.028	0.027	35.264	0.008	0.008	0.000	0.000	0.000	0.000
380	A	391	LEU	0	-0.015	-0.004	31.430	0.002	0.002	0.000	0.000	0.000	0.000
381	A	392	GLU	-1	-0.906	-0.969	34.854	-0.107	-0.107	0.000	0.000	0.000	0.000
382	A	393	GLN	0	-0.085	-0.057	37.721	0.004	0.004	0.000	0.000	0.000	0.000
383	A	394	PHE	0	0.089	0.034	32.760	0.004	0.004	0.000	0.000	0.000	0.000
384	A	395	LYS	1	1.002	1.008	32.306	0.135	0.135	0.000	0.000	0.000	0.000
385	A	396	LYS	1	0.871	0.951	34.683	0.093	0.093	0.000	0.000	0.000	0.000
386	A	397	LEU	0	-0.015	-0.010	33.608	0.007	0.007	0.000	0.000	0.000	0.000
387	A	398	LEU	0	0.005	0.013	29.753	0.001	0.001	0.000	0.000	0.000	0.000
388	A	399	LYS	1	0.923	0.987	32.719	0.073	0.073	0.000	0.000	0.000	0.000

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