FMO DATABASE

FMODB ID: 9M442

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6420356.349865
FMO2-HF: Nuclear repulsion	6269474.790297
FMO2-HF: Total energy	-150881.559568
FMO2-MP2: Total energy	-151317.238762

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.
-13.29	-7.563	6.026	-5.406	-6.349	-0.053

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 : -0.012

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	0.015	0.015	3.304	-1.144	1.296	0.006	-1.163	-1.283	0.001
4	A	4	PHE	0	-0.014	-0.002	5.152	0.497	0.537	-0.001	-0.003	-0.036	0.000
5	A	5	THR	0	0.008	0.017	8.887	-0.039	-0.039	0.000	0.000	0.000	0.000
6	A	6	SER	0	0.002	0.013	11.652	0.048	0.048	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.812	-0.889	15.330	-0.352	-0.352	0.000	0.000	0.000	0.000
8	A	8	VAL	0	-0.001	-0.003	18.283	0.006	0.006	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.045	-0.020	21.720	0.002	0.002	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.013	-0.013	24.915	-0.002	-0.002	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.043	0.007	27.991	0.001	0.001	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.018	0.011	31.181	0.008	0.008	0.000	0.000	0.000	0.000
13	A	13	HIS	0	0.048	0.037	27.901	0.004	0.004	0.000	0.000	0.000	0.000
14	A	14	PRO	0	0.058	0.034	30.441	0.002	0.002	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.768	-0.895	29.322	-0.169	-0.169	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.753	0.870	28.432	0.195	0.195	0.000	0.000	0.000	0.000
17	A	17	CYS	0	-0.014	0.010	31.960	0.008	0.008	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.002	0.007	35.026	0.007	0.007	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.772	-0.899	31.609	-0.164	-0.164	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.008	-0.004	33.136	0.004	0.004	0.000	0.000	0.000	0.000
21	A	21	ILE	0	0.000	0.020	36.763	0.007	0.007	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.013	0.010	38.239	0.005	0.005	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.682	-0.815	36.321	-0.133	-0.133	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.038	-0.029	39.591	0.003	0.003	0.000	0.000	0.000	0.000
25	A	25	ILE	0	-0.043	-0.012	42.122	0.006	0.006	0.000	0.000	0.000	0.000
26	A	26	VAL	0	-0.004	0.001	40.791	0.005	0.005	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.766	-0.884	41.266	-0.107	-0.107	0.000	0.000	0.000	0.000
28	A	28	ILE	0	-0.052	-0.018	44.141	0.004	0.004	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.001	-0.006	47.228	0.004	0.004	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.015	-0.007	43.712	0.003	0.003	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.908	0.971	47.577	0.077	0.077	0.000	0.000	0.000	0.000
32	A	32	ASN	0	-0.088	-0.051	48.968	0.004	0.004	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.780	-0.872	51.196	-0.065	-0.065	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.955	0.996	49.221	0.072	0.072	0.000	0.000	0.000	0.000
35	A	35	ASN	0	-0.087	-0.042	48.930	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	36	SER	0	0.026	0.015	48.462	0.002	0.002	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.786	0.908	47.073	0.078	0.078	0.000	0.000	0.000	0.000
38	A	38	VAL	0	-0.021	-0.027	43.971	0.003	0.003	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.035	0.018	42.450	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	40	SER	0	-0.007	0.003	42.477	0.003	0.003	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.807	-0.851	38.095	-0.127	-0.127	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.016	-0.020	38.929	0.007	0.007	0.000	0.000	0.000	0.000
43	A	43	PHE	0	-0.023	-0.001	38.165	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.010	-0.002	36.517	0.006	0.006	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.059	0.016	37.612	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.013	0.035	39.061	0.006	0.006	0.000	0.000	0.000	0.000
47	A	47	ASN	0	0.017	-0.007	41.030	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.830	0.906	42.796	0.069	0.069	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.033	0.015	41.761	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.025	-0.017	42.712	0.005	0.005	0.000	0.000	0.000	0.000
51	A	51	ILE	0	0.018	0.009	42.908	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.015	0.005	43.995	0.005	0.005	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.033	0.031	44.578	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.924	-0.970	45.571	-0.081	-0.081	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.019	-0.020	46.924	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.797	0.892	49.346	0.066	0.066	0.000	0.000	0.000	0.000
57	A	57	SER	0	0.016	-0.014	51.059	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	58	ASN	0	-0.070	-0.051	53.009	0.004	0.004	0.000	0.000	0.000	0.000
59	A	59	HIS	0	-0.022	0.010	52.357	0.003	0.003	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.936	0.968	53.758	0.052	0.052	0.000	0.000	0.000	0.000
61	A	61	LEU	0	0.005	-0.002	49.275	0.000	0.000	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.065	-0.068	53.802	0.001	0.001	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.948	0.968	51.340	0.062	0.062	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.046	0.018	52.686	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.772	-0.848	52.422	-0.063	-0.063	0.000	0.000	0.000	0.000
66	A	66	TYR	0	0.006	-0.004	47.690	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.938	-0.970	48.071	-0.070	-0.070	0.000	0.000	0.000	0.000
68	A	68	ASN	0	-0.003	-0.025	48.466	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.003	0.015	44.181	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.006	-0.006	43.363	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.905	0.955	43.614	0.065	0.065	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.835	-0.904	44.530	-0.078	-0.078	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.032	-0.010	39.547	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	74	LEU	0	0.005	0.001	39.223	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.919	0.945	40.000	0.072	0.072	0.000	0.000	0.000	0.000
76	A	76	ASN	0	-0.068	-0.037	40.204	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.009	0.012	34.778	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	78	GLY	0	-0.032	-0.021	35.901	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	79	TYR	0	-0.052	-0.033	33.695	0.002	0.002	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.865	-0.962	39.831	-0.081	-0.081	0.000	0.000	0.000	0.000
81	A	81	GLY	0	-0.014	-0.004	42.793	0.004	0.004	0.000	0.000	0.000	0.000
82	A	82	ALA	0	-0.032	-0.004	43.000	0.004	0.004	0.000	0.000	0.000	0.000
83	A	83	GLY	0	-0.010	-0.012	43.820	0.003	0.003	0.000	0.000	0.000	0.000
84	A	84	HIS	0	-0.023	-0.002	40.103	0.004	0.004	0.000	0.000	0.000	0.000
85	A	85	PHE	0	-0.001	0.003	34.729	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	86	SER	0	-0.014	-0.030	40.573	0.000	0.000	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.927	0.957	41.919	0.053	0.053	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.826	-0.881	42.674	-0.061	-0.061	0.000	0.000	0.000	0.000
89	A	89	GLN	0	-0.025	0.004	38.299	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	90	CYS	0	-0.014	-0.025	37.063	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	91	LEU	0	0.007	0.014	38.715	0.005	0.005	0.000	0.000	0.000	0.000
92	A	92	HIS	0	0.001	-0.009	40.699	0.001	0.001	0.000	0.000	0.000	0.000
93	A	93	PRO	0	0.019	0.006	43.282	0.002	0.002	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.916	-0.966	45.598	-0.062	-0.062	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.943	-0.973	46.067	-0.057	-0.057	0.000	0.000	0.000	0.000
96	A	96	VAL	0	-0.087	-0.033	43.562	0.000	0.000	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.862	-0.902	46.642	-0.059	-0.059	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.001	-0.012	46.451	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	99	MET	0	-0.063	-0.031	46.813	0.005	0.005	0.000	0.000	0.000	0.000
100	A	100	VAL	0	-0.001	-0.011	47.569	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	101	PHE	0	-0.047	-0.029	47.683	0.004	0.004	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.011	0.009	46.588	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	103	ASN	0	-0.027	-0.008	49.466	0.006	0.006	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.769	-0.885	50.995	-0.065	-0.065	0.000	0.000	0.000	0.000
105	A	105	GLN	0	-0.030	-0.016	48.834	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	106	SER	0	0.008	0.010	50.115	0.000	0.000	0.000	0.000	0.000	0.000
107	A	118	GLY	0	-0.002	-0.005	47.687	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	119	GLU	-1	-0.874	-0.945	48.634	-0.070	-0.070	0.000	0.000	0.000	0.000
109	A	120	THR	0	-0.015	0.001	47.653	0.002	0.002	0.000	0.000	0.000	0.000
110	A	121	GLY	0	-0.040	-0.021	47.588	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	122	ALA	0	-0.012	-0.023	42.483	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	123	GLY	0	0.011	-0.001	43.766	0.004	0.004	0.000	0.000	0.000	0.000
113	A	124	ASP	-1	-0.851	-0.922	40.749	-0.098	-0.098	0.000	0.000	0.000	0.000
114	A	125	GLN	0	-0.092	-0.053	39.545	0.002	0.002	0.000	0.000	0.000	0.000
115	A	126	GLY	0	0.020	0.010	36.704	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	127	ILE	0	-0.014	-0.013	30.665	0.004	0.004	0.000	0.000	0.000	0.000
117	A	128	MET	0	-0.035	-0.007	31.048	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	129	PHE	0	0.044	0.005	26.438	0.001	0.001	0.000	0.000	0.000	0.000
119	A	130	GLY	0	-0.008	0.008	27.534	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	131	PHE	0	0.003	-0.004	18.318	-0.014	-0.014	0.000	0.000	0.000	0.000
121	A	132	ALA	0	0.011	0.010	23.096	0.011	0.011	0.000	0.000	0.000	0.000
122	A	133	SER	0	0.031	0.003	17.115	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	134	CYS	0	-0.024	-0.010	18.541	0.009	0.009	0.000	0.000	0.000	0.000
124	A	135	GLU	-1	-0.851	-0.894	13.480	-0.850	-0.850	0.000	0.000	0.000	0.000
125	A	136	ALA	0	-0.004	0.006	17.245	-0.013	-0.013	0.000	0.000	0.000	0.000
126	A	137	GLU	-1	-0.914	-0.963	19.200	-0.243	-0.243	0.000	0.000	0.000	0.000
127	A	138	GLU	-1	-0.798	-0.887	22.850	-0.215	-0.215	0.000	0.000	0.000	0.000
128	A	139	TYR	0	0.023	0.018	22.502	0.010	0.010	0.000	0.000	0.000	0.000
129	A	140	MET	0	0.028	0.041	20.906	0.004	0.004	0.000	0.000	0.000	0.000
130	A	141	PRO	0	0.006	-0.004	16.245	-0.016	-0.016	0.000	0.000	0.000	0.000
131	A	142	ALA	0	0.015	-0.010	13.253	0.034	0.034	0.000	0.000	0.000	0.000
132	A	143	ALA	0	-0.014	-0.006	12.380	0.052	0.052	0.000	0.000	0.000	0.000
133	A	144	ILE	0	0.032	0.003	14.273	0.053	0.053	0.000	0.000	0.000	0.000
134	A	145	SER	0	0.000	0.021	17.848	0.060	0.060	0.000	0.000	0.000	0.000
135	A	146	TYR	0	0.053	0.010	14.775	0.052	0.052	0.000	0.000	0.000	0.000
136	A	147	ALA	0	0.006	0.000	16.973	0.042	0.042	0.000	0.000	0.000	0.000
137	A	148	ARG	1	0.920	0.979	18.543	0.304	0.304	0.000	0.000	0.000	0.000
138	A	149	MET	0	0.034	0.035	21.050	0.026	0.026	0.000	0.000	0.000	0.000
139	A	150	LEU	0	-0.011	-0.016	17.923	0.029	0.029	0.000	0.000	0.000	0.000
140	A	151	CYS	0	-0.053	-0.025	22.089	0.031	0.031	0.000	0.000	0.000	0.000
141	A	152	ASP	-1	-0.870	-0.942	24.037	-0.213	-0.213	0.000	0.000	0.000	0.000
142	A	153	ARG	1	0.787	0.880	24.989	0.196	0.196	0.000	0.000	0.000	0.000
143	A	154	VAL	0	-0.007	-0.014	24.295	0.017	0.017	0.000	0.000	0.000	0.000
144	A	155	TYR	0	-0.028	-0.024	27.292	0.013	0.013	0.000	0.000	0.000	0.000
145	A	156	ALA	0	-0.004	0.005	29.707	0.012	0.012	0.000	0.000	0.000	0.000
146	A	157	TYR	0	-0.056	-0.059	30.325	0.008	0.008	0.000	0.000	0.000	0.000
147	A	158	ALA	0	0.011	-0.007	31.152	0.009	0.009	0.000	0.000	0.000	0.000
148	A	159	LYS	1	0.873	0.923	32.959	0.121	0.121	0.000	0.000	0.000	0.000
149	A	160	ALA	0	-0.059	-0.012	35.356	0.007	0.007	0.000	0.000	0.000	0.000
150	A	161	ASN	0	-0.074	-0.032	34.750	0.012	0.012	0.000	0.000	0.000	0.000
151	A	162	PRO	0	0.062	0.038	35.958	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	163	HIS	0	-0.033	-0.007	37.666	0.002	0.002	0.000	0.000	0.000	0.000
153	A	164	GLU	-1	-0.882	-0.930	34.254	-0.089	-0.089	0.000	0.000	0.000	0.000
154	A	165	LEU	0	-0.013	-0.023	29.350	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	166	GLY	0	0.044	0.028	32.407	0.004	0.004	0.000	0.000	0.000	0.000
156	A	167	VAL	0	0.029	-0.003	31.611	-0.008	-0.008	0.000	0.000	0.000	0.000
157	A	168	ASP	-1	-0.834	-0.890	29.483	-0.164	-0.164	0.000	0.000	0.000	0.000
158	A	169	ILE	0	-0.023	-0.018	24.775	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	170	LYS	1	0.871	0.916	20.541	0.286	0.286	0.000	0.000	0.000	0.000
160	A	171	THR	0	-0.043	-0.019	19.433	0.005	0.005	0.000	0.000	0.000	0.000
161	A	172	GLN	0	-0.034	-0.042	15.353	-0.017	-0.017	0.000	0.000	0.000	0.000
162	A	173	VAL	0	0.001	0.012	12.671	0.018	0.018	0.000	0.000	0.000	0.000
163	A	174	THR	0	-0.016	-0.021	7.217	0.007	0.007	0.000	0.000	0.000	0.000
164	A	175	ILE	0	0.001	-0.004	8.290	0.089	0.089	0.000	0.000	0.000	0.000
165	A	176	ASP	-1	-0.809	-0.920	2.355	-14.656	-12.525	3.093	-2.599	-2.625	-0.035
166	A	177	TYR	0	0.003	-0.022	4.830	0.868	0.868	0.000	0.000	0.000	0.000
167	A	178	GLY	0	-0.021	0.008	2.913	1.070	1.670	0.120	-0.212	-0.509	0.000
168	A	179	THR	0	-0.021	-0.033	2.359	-0.998	-0.531	2.809	-1.424	-1.853	-0.019
169	A	180	LYS	1	0.980	1.002	5.096	0.605	0.654	-0.001	-0.005	-0.043	0.000
170	A	181	ALA	0	0.054	0.030	8.364	0.069	0.069	0.000	0.000	0.000	0.000
171	A	182	ASN	0	-0.009	-0.012	7.500	0.336	0.336	0.000	0.000	0.000	0.000
172	A	183	PHE	0	0.004	0.015	9.075	0.074	0.074	0.000	0.000	0.000	0.000
173	A	184	GLU	-1	-0.886	-0.954	10.648	-0.375	-0.375	0.000	0.000	0.000	0.000
174	A	185	ASN	0	-0.051	-0.016	12.864	0.149	0.149	0.000	0.000	0.000	0.000
175	A	186	CYS	0	-0.042	-0.009	13.800	0.058	0.058	0.000	0.000	0.000	0.000
176	A	187	LYS	1	0.939	0.964	11.307	0.493	0.493	0.000	0.000	0.000	0.000
177	A	188	PRO	0	0.026	0.018	9.084	-0.205	-0.205	0.000	0.000	0.000	0.000
178	A	189	GLN	0	-0.053	-0.034	6.272	0.368	0.368	0.000	0.000	0.000	0.000
179	A	190	SER	0	0.019	0.006	6.420	0.357	0.357	0.000	0.000	0.000	0.000
180	A	191	ILE	0	0.015	0.016	8.121	-0.340	-0.340	0.000	0.000	0.000	0.000
181	A	192	HIS	0	0.003	0.005	5.241	-0.144	-0.144	0.000	0.000	0.000	0.000
182	A	193	THR	0	-0.036	-0.051	8.161	0.317	0.317	0.000	0.000	0.000	0.000
183	A	194	ILE	0	0.008	0.027	11.070	-0.076	-0.076	0.000	0.000	0.000	0.000
184	A	195	VAL	0	-0.018	-0.005	14.571	0.061	0.061	0.000	0.000	0.000	0.000
185	A	196	VAL	0	0.018	0.012	17.047	-0.017	-0.017	0.000	0.000	0.000	0.000
186	A	197	SER	0	-0.053	-0.028	20.771	0.024	0.024	0.000	0.000	0.000	0.000
187	A	198	ALA	0	0.035	0.006	23.597	-0.007	-0.007	0.000	0.000	0.000	0.000
188	A	199	PRO	0	0.022	0.044	27.258	0.008	0.008	0.000	0.000	0.000	0.000
189	A	200	CYS	0	-0.026	-0.015	30.639	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	201	VAL	0	0.047	0.033	33.001	0.003	0.003	0.000	0.000	0.000	0.000
191	A	202	GLU	-1	-0.857	-0.940	36.164	-0.059	-0.059	0.000	0.000	0.000	0.000
192	A	203	SER	0	-0.002	0.003	38.000	0.001	0.001	0.000	0.000	0.000	0.000
193	A	204	MET	0	-0.036	0.003	33.169	0.001	0.001	0.000	0.000	0.000	0.000
194	A	205	LYS	1	0.974	0.991	34.032	0.045	0.045	0.000	0.000	0.000	0.000
195	A	206	ILE	0	0.004	-0.001	26.812	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	207	GLU	-1	-0.878	-0.962	28.759	-0.064	-0.064	0.000	0.000	0.000	0.000
197	A	208	ASP	-1	-0.884	-0.944	29.228	-0.069	-0.069	0.000	0.000	0.000	0.000
198	A	209	LEU	0	0.021	0.012	26.767	-0.006	-0.006	0.000	0.000	0.000	0.000
199	A	210	ARG	1	0.846	0.902	23.775	0.094	0.094	0.000	0.000	0.000	0.000
200	A	211	SER	0	0.011	0.009	25.651	-0.012	-0.012	0.000	0.000	0.000	0.000
201	A	212	LEU	0	-0.034	-0.010	27.605	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	213	VAL	0	0.069	0.016	23.190	-0.008	-0.008	0.000	0.000	0.000	0.000
203	A	214	MET	0	-0.021	-0.010	20.092	-0.022	-0.022	0.000	0.000	0.000	0.000
204	A	215	LYS	1	0.901	0.942	23.683	0.092	0.092	0.000	0.000	0.000	0.000
205	A	216	LEU	0	-0.014	0.018	25.661	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	217	ILE	0	0.017	0.002	19.062	-0.013	-0.013	0.000	0.000	0.000	0.000
207	A	218	LEU	0	-0.065	-0.039	20.920	-0.015	-0.015	0.000	0.000	0.000	0.000
208	A	219	ASP	-1	-0.886	-0.916	22.869	-0.146	-0.146	0.000	0.000	0.000	0.000
209	A	220	SER	0	-0.025	0.003	21.921	0.008	0.008	0.000	0.000	0.000	0.000
210	A	221	ASN	0	-0.009	-0.009	23.244	0.011	0.011	0.000	0.000	0.000	0.000
211	A	222	LEU	0	0.000	-0.006	16.967	-0.023	-0.023	0.000	0.000	0.000	0.000
212	A	223	PRO	0	0.007	0.017	15.995	0.029	0.029	0.000	0.000	0.000	0.000
213	A	224	LYS	1	0.977	0.965	16.682	0.165	0.165	0.000	0.000	0.000	0.000
214	A	225	GLU	-1	-0.928	-0.958	15.173	-0.301	-0.301	0.000	0.000	0.000	0.000
215	A	226	LEU	0	-0.035	-0.008	11.039	-0.051	-0.051	0.000	0.000	0.000	0.000
216	A	227	PHE	0	0.003	-0.001	12.013	-0.061	-0.061	0.000	0.000	0.000	0.000
217	A	228	ASP	-1	-0.753	-0.886	13.827	-0.119	-0.119	0.000	0.000	0.000	0.000
218	A	229	PRO	0	0.003	0.003	14.785	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	230	ASN	0	-0.081	-0.043	16.584	0.041	0.041	0.000	0.000	0.000	0.000
220	A	231	LYS	1	0.848	0.923	11.084	0.119	0.119	0.000	0.000	0.000	0.000
221	A	232	THR	0	-0.018	0.008	11.254	0.010	0.010	0.000	0.000	0.000	0.000
222	A	233	ARG	1	0.934	0.985	9.812	0.235	0.235	0.000	0.000	0.000	0.000
223	A	234	ILE	0	0.030	0.006	13.301	-0.066	-0.066	0.000	0.000	0.000	0.000
224	A	235	LEU	0	-0.036	-0.021	14.597	0.044	0.044	0.000	0.000	0.000	0.000
225	A	236	ILE	0	0.041	0.025	17.943	-0.023	-0.023	0.000	0.000	0.000	0.000
226	A	237	ASN	0	0.005	-0.005	21.497	0.010	0.010	0.000	0.000	0.000	0.000
227	A	238	PRO	0	0.011	0.009	18.955	0.021	0.021	0.000	0.000	0.000	0.000
228	A	239	THR	0	-0.005	0.004	21.322	0.010	0.010	0.000	0.000	0.000	0.000
229	A	240	GLY	0	-0.017	0.002	24.525	0.011	0.011	0.000	0.000	0.000	0.000
230	A	241	LYS	1	0.846	0.904	26.722	0.058	0.058	0.000	0.000	0.000	0.000
231	A	242	TYR	0	-0.019	-0.002	26.394	0.001	0.001	0.000	0.000	0.000	0.000
232	A	243	VAL	0	0.029	0.018	31.398	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	244	ASN	0	-0.022	-0.006	34.452	0.000	0.000	0.000	0.000	0.000	0.000
234	A	245	HIS	0	-0.029	-0.019	32.087	-0.010	-0.010	0.000	0.000	0.000	0.000
235	A	246	SER	0	0.033	0.021	32.827	0.010	0.010	0.000	0.000	0.000	0.000
236	A	247	SER	0	0.061	0.011	34.628	0.000	0.000	0.000	0.000	0.000	0.000
237	A	248	LEU	0	-0.135	-0.032	36.120	0.003	0.003	0.000	0.000	0.000	0.000
238	A	249	HIS	0	-0.046	-0.052	34.790	0.004	0.004	0.000	0.000	0.000	0.000
239	A	250	ASP	-1	-0.935	-0.955	30.230	-0.140	-0.140	0.000	0.000	0.000	0.000
240	A	251	SER	0	-0.057	-0.015	33.792	0.001	0.001	0.000	0.000	0.000	0.000
241	A	252	GLY	0	0.015	-0.004	33.113	-0.009	-0.009	0.000	0.000	0.000	0.000
242	A	253	LEU	0	-0.092	-0.061	33.345	0.009	0.009	0.000	0.000	0.000	0.000
243	A	254	THR	0	0.054	0.002	33.345	-0.008	-0.008	0.000	0.000	0.000	0.000
244	A	255	GLY	0	-0.027	-0.013	32.146	0.001	0.001	0.000	0.000	0.000	0.000
245	A	256	ARG	1	0.939	0.979	29.280	0.155	0.155	0.000	0.000	0.000	0.000
246	A	257	LYS	1	0.838	0.896	25.307	0.204	0.204	0.000	0.000	0.000	0.000
247	A	258	LEU	0	0.036	0.040	26.564	-0.012	-0.012	0.000	0.000	0.000	0.000
248	A	259	ILE	0	-0.008	0.026	20.219	-0.008	-0.008	0.000	0.000	0.000	0.000
249	A	260	VAL	0	0.010	0.000	21.739	-0.023	-0.023	0.000	0.000	0.000	0.000
250	A	261	ASP	-1	-0.842	-0.904	22.996	-0.223	-0.223	0.000	0.000	0.000	0.000
251	A	262	SER	0	-0.010	-0.029	24.115	0.004	0.004	0.000	0.000	0.000	0.000
252	A	263	PHE	0	0.055	0.012	20.618	-0.012	-0.012	0.000	0.000	0.000	0.000
253	A	264	GLY	0	0.015	0.007	18.302	-0.055	-0.055	0.000	0.000	0.000	0.000
254	A	265	GLY	0	0.010	0.005	16.547	-0.067	-0.067	0.000	0.000	0.000	0.000
255	A	266	TYR	0	-0.066	-0.046	12.541	-0.036	-0.036	0.000	0.000	0.000	0.000
256	A	267	SER	0	-0.026	-0.019	17.080	0.018	0.018	0.000	0.000	0.000	0.000
257	A	268	PRO	0	-0.003	0.024	20.539	-0.005	-0.005	0.000	0.000	0.000	0.000
258	A	269	ILE	0	0.018	0.005	23.159	0.002	0.002	0.000	0.000	0.000	0.000
259	A	270	GLY	0	0.010	0.003	25.992	0.007	0.007	0.000	0.000	0.000	0.000
260	A	271	GLY	0	-0.015	-0.005	29.082	0.009	0.009	0.000	0.000	0.000	0.000
261	A	272	GLY	0	0.019	0.029	30.060	0.007	0.007	0.000	0.000	0.000	0.000
262	A	273	ALA	0	0.004	-0.012	31.771	-0.010	-0.010	0.000	0.000	0.000	0.000
263	A	274	GLN	0	-0.033	-0.031	30.735	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	275	SER	0	-0.004	-0.038	33.886	0.005	0.005	0.000	0.000	0.000	0.000
265	A	276	SER	0	-0.055	-0.043	35.829	0.000	0.000	0.000	0.000	0.000	0.000
266	A	277	LYS	1	0.830	0.919	35.841	0.143	0.143	0.000	0.000	0.000	0.000
267	A	278	ASP	-1	-0.713	-0.811	40.142	-0.098	-0.098	0.000	0.000	0.000	0.000
268	A	279	TYR	0	0.020	-0.015	40.538	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	280	THR	0	-0.109	-0.092	41.460	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	281	LYS	1	0.864	0.939	39.406	0.097	0.097	0.000	0.000	0.000	0.000
271	A	282	VAL	0	0.062	0.023	38.118	-0.005	-0.005	0.000	0.000	0.000	0.000
272	A	283	ASP	-1	-0.826	-0.894	34.909	-0.145	-0.145	0.000	0.000	0.000	0.000
273	A	284	ARG	1	0.728	0.842	33.869	0.129	0.129	0.000	0.000	0.000	0.000
274	A	285	SER	0	0.016	-0.011	34.772	-0.008	-0.008	0.000	0.000	0.000	0.000
275	A	286	GLY	0	0.026	0.004	35.251	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	287	LEU	0	-0.013	0.004	28.054	-0.007	-0.007	0.000	0.000	0.000	0.000
277	A	288	TYR	0	0.002	-0.004	31.136	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	289	ALA	0	0.031	0.005	33.024	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	290	GLY	0	0.035	0.024	31.001	0.001	0.001	0.000	0.000	0.000	0.000
280	A	291	ARG	1	0.720	0.802	24.162	0.261	0.261	0.000	0.000	0.000	0.000
281	A	292	TRP	0	-0.009	0.003	29.033	-0.006	-0.006	0.000	0.000	0.000	0.000
282	A	293	LEU	0	-0.011	0.002	31.492	0.001	0.001	0.000	0.000	0.000	0.000
283	A	294	ALA	0	0.030	0.018	26.150	0.001	0.001	0.000	0.000	0.000	0.000
284	A	295	LYS	1	0.741	0.844	26.817	0.205	0.205	0.000	0.000	0.000	0.000
285	A	296	ASN	0	-0.041	-0.041	27.874	0.007	0.007	0.000	0.000	0.000	0.000
286	A	297	ILE	0	0.012	0.016	27.291	0.007	0.007	0.000	0.000	0.000	0.000
287	A	298	VAL	0	-0.035	-0.013	22.917	0.004	0.004	0.000	0.000	0.000	0.000
288	A	299	ALA	0	-0.021	-0.009	26.040	0.003	0.003	0.000	0.000	0.000	0.000
289	A	300	ALA	0	-0.064	-0.035	27.899	0.011	0.011	0.000	0.000	0.000	0.000
290	A	301	GLY	0	-0.029	-0.006	26.431	0.012	0.012	0.000	0.000	0.000	0.000
291	A	302	LEU	0	-0.025	-0.002	27.042	0.008	0.008	0.000	0.000	0.000	0.000
292	A	303	ALA	0	0.024	0.015	23.631	0.005	0.005	0.000	0.000	0.000	0.000
293	A	304	LYS	1	0.886	0.940	17.431	0.296	0.296	0.000	0.000	0.000	0.000
294	A	305	LYS	1	0.858	0.911	14.298	0.653	0.653	0.000	0.000	0.000	0.000
295	A	306	CYS	0	-0.054	-0.032	21.029	0.027	0.027	0.000	0.000	0.000	0.000
296	A	307	ILE	0	0.020	0.014	21.250	-0.016	-0.016	0.000	0.000	0.000	0.000
297	A	308	VAL	0	-0.002	-0.006	25.173	0.019	0.019	0.000	0.000	0.000	0.000
298	A	309	GLN	0	-0.016	-0.004	28.974	-0.014	-0.014	0.000	0.000	0.000	0.000
299	A	310	LEU	0	-0.020	-0.008	30.708	0.012	0.012	0.000	0.000	0.000	0.000
300	A	311	SER	0	0.023	0.010	33.955	-0.006	-0.006	0.000	0.000	0.000	0.000
301	A	312	TYR	0	-0.017	-0.021	36.541	0.004	0.004	0.000	0.000	0.000	0.000
302	A	313	ALA	0	0.029	0.018	40.033	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	314	ILE	0	0.030	0.023	42.965	0.002	0.002	0.000	0.000	0.000	0.000
304	A	315	GLY	0	-0.012	0.000	45.291	0.003	0.003	0.000	0.000	0.000	0.000
305	A	316	VAL	0	-0.051	-0.022	45.296	0.004	0.004	0.000	0.000	0.000	0.000
306	A	317	ALA	0	0.005	0.016	45.204	-0.004	-0.004	0.000	0.000	0.000	0.000
307	A	318	LYS	1	0.969	0.974	43.897	0.069	0.069	0.000	0.000	0.000	0.000
308	A	319	PRO	0	0.038	0.029	38.798	0.002	0.002	0.000	0.000	0.000	0.000
309	A	320	THR	0	-0.051	-0.033	39.912	0.002	0.002	0.000	0.000	0.000	0.000
310	A	321	SER	0	-0.048	-0.034	35.919	0.000	0.000	0.000	0.000	0.000	0.000
311	A	322	VAL	0	0.035	-0.001	35.080	-0.005	-0.005	0.000	0.000	0.000	0.000
312	A	323	SER	0	0.005	0.010	30.797	0.009	0.009	0.000	0.000	0.000	0.000
313	A	324	VAL	0	-0.058	-0.032	29.058	-0.011	-0.011	0.000	0.000	0.000	0.000
314	A	325	ASP	-1	-0.824	-0.896	23.861	-0.252	-0.252	0.000	0.000	0.000	0.000
315	A	326	CYS	0	-0.037	-0.026	23.835	-0.024	-0.024	0.000	0.000	0.000	0.000
316	A	327	MET	0	-0.052	-0.009	19.138	-0.050	-0.050	0.000	0.000	0.000	0.000
317	A	328	GLY	0	0.000	0.005	19.372	-0.023	-0.023	0.000	0.000	0.000	0.000
318	A	329	THR	0	-0.097	-0.059	18.362	0.015	0.015	0.000	0.000	0.000	0.000
319	A	330	ASN	0	-0.042	-0.034	21.077	-0.006	-0.006	0.000	0.000	0.000	0.000
320	A	331	THR	0	-0.056	-0.041	24.100	0.010	0.010	0.000	0.000	0.000	0.000
321	A	332	SER	0	-0.046	-0.030	25.984	0.016	0.016	0.000	0.000	0.000	0.000
322	A	333	VAL	0	-0.031	0.003	29.541	0.003	0.003	0.000	0.000	0.000	0.000
323	A	334	ASN	0	0.027	-0.008	29.012	-0.012	-0.012	0.000	0.000	0.000	0.000
324	A	335	ASP	-1	-0.672	-0.828	26.347	-0.183	-0.183	0.000	0.000	0.000	0.000
325	A	336	ASP	-1	-0.874	-0.907	29.849	-0.102	-0.102	0.000	0.000	0.000	0.000
326	A	337	VAL	0	-0.022	-0.018	33.392	0.002	0.002	0.000	0.000	0.000	0.000
327	A	338	LEU	0	0.005	0.004	29.132	0.002	0.002	0.000	0.000	0.000	0.000
328	A	339	SER	0	0.022	-0.003	32.183	-0.004	-0.004	0.000	0.000	0.000	0.000
329	A	340	ASP	-1	-0.859	-0.911	34.284	-0.081	-0.081	0.000	0.000	0.000	0.000
330	A	341	PHE	0	-0.018	-0.006	35.871	0.004	0.004	0.000	0.000	0.000	0.000
331	A	342	VAL	0	0.000	-0.011	33.458	0.002	0.002	0.000	0.000	0.000	0.000
332	A	343	MET	0	-0.024	-0.018	36.871	0.003	0.003	0.000	0.000	0.000	0.000
333	A	344	GLN	0	-0.099	-0.048	39.540	0.006	0.006	0.000	0.000	0.000	0.000
334	A	345	ASN	0	-0.127	-0.061	39.684	0.007	0.007	0.000	0.000	0.000	0.000
335	A	346	PHE	0	-0.041	-0.017	36.659	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	347	SER	0	-0.017	0.001	40.777	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	348	LEU	0	0.059	0.018	36.406	0.000	0.000	0.000	0.000	0.000	0.000
338	A	349	THR	0	0.012	0.029	40.767	-0.003	-0.003	0.000	0.000	0.000	0.000
339	A	350	PRO	0	0.059	0.025	42.334	-0.003	-0.003	0.000	0.000	0.000	0.000
340	A	351	ASN	0	-0.032	-0.033	43.392	-0.004	-0.004	0.000	0.000	0.000	0.000
341	A	352	TRP	0	0.031	0.028	38.878	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	353	ILE	0	0.004	0.003	38.171	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	354	ARG	1	0.806	0.876	41.196	0.080	0.080	0.000	0.000	0.000	0.000
344	A	355	ASP	-1	-0.823	-0.891	43.391	-0.083	-0.083	0.000	0.000	0.000	0.000
345	A	356	LYS	1	0.755	0.899	38.018	0.120	0.120	0.000	0.000	0.000	0.000
346	A	357	PHE	0	-0.031	-0.032	36.092	-0.003	-0.003	0.000	0.000	0.000	0.000
347	A	358	HIS	0	0.045	0.021	40.586	0.001	0.001	0.000	0.000	0.000	0.000
348	A	359	LEU	0	0.014	0.012	38.432	0.000	0.000	0.000	0.000	0.000	0.000
349	A	360	ASP	-1	-0.814	-0.879	42.308	-0.085	-0.085	0.000	0.000	0.000	0.000
350	A	361	LYS	1	0.768	0.872	44.874	0.089	0.089	0.000	0.000	0.000	0.000
351	A	362	PRO	0	0.042	0.048	42.337	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	363	SER	0	-0.009	-0.014	42.939	0.005	0.005	0.000	0.000	0.000	0.000
353	A	364	LYS	1	0.945	0.973	40.269	0.101	0.101	0.000	0.000	0.000	0.000
354	A	365	GLU	-1	-0.915	-0.962	41.569	-0.093	-0.093	0.000	0.000	0.000	0.000
355	A	366	THR	0	-0.061	-0.030	40.978	-0.003	-0.003	0.000	0.000	0.000	0.000
356	A	367	PHE	0	0.005	0.005	37.372	-0.008	-0.008	0.000	0.000	0.000	0.000
357	A	368	LEU	0	-0.006	0.004	38.458	0.007	0.007	0.000	0.000	0.000	0.000
358	A	369	TYR	0	0.008	-0.034	37.759	-0.009	-0.009	0.000	0.000	0.000	0.000
359	A	370	ALA	0	0.019	-0.002	36.609	-0.009	-0.009	0.000	0.000	0.000	0.000
360	A	371	ASP	-1	-0.891	-0.939	35.677	-0.148	-0.148	0.000	0.000	0.000	0.000
361	A	372	VAL	0	-0.008	-0.006	32.554	-0.009	-0.009	0.000	0.000	0.000	0.000
362	A	373	ALA	0	-0.062	-0.028	31.863	-0.013	-0.013	0.000	0.000	0.000	0.000
363	A	374	ALA	0	-0.016	-0.016	31.405	-0.010	-0.010	0.000	0.000	0.000	0.000
364	A	375	ARG	1	0.740	0.834	29.510	0.157	0.157	0.000	0.000	0.000	0.000
365	A	376	GLY	0	-0.017	0.015	27.302	-0.019	-0.019	0.000	0.000	0.000	0.000
366	A	377	GLN	0	0.039	0.019	28.117	0.020	0.020	0.000	0.000	0.000	0.000
367	A	378	VAL	0	-0.044	-0.025	25.204	0.011	0.011	0.000	0.000	0.000	0.000
368	A	379	GLY	0	-0.013	-0.017	25.557	-0.009	-0.009	0.000	0.000	0.000	0.000
369	A	380	GLN	0	0.017	0.037	26.440	0.006	0.006	0.000	0.000	0.000	0.000
370	A	381	LYS	1	0.872	0.908	29.397	0.185	0.185	0.000	0.000	0.000	0.000
371	A	382	ASP	-1	-0.816	-0.882	31.293	-0.155	-0.155	0.000	0.000	0.000	0.000
372	A	383	TYR	0	0.013	-0.002	30.385	0.012	0.012	0.000	0.000	0.000	0.000
373	A	384	PRO	0	0.057	0.028	34.607	-0.003	-0.003	0.000	0.000	0.000	0.000
374	A	385	TRP	0	-0.046	-0.026	31.464	0.008	0.008	0.000	0.000	0.000	0.000
375	A	386	GLU	-1	-0.756	-0.833	28.470	-0.246	-0.246	0.000	0.000	0.000	0.000
376	A	387	LYN	0	0.052	0.051	31.720	-0.005	-0.005	0.000	0.000	0.000	0.000
377	A	388	LEU	0	-0.018	-0.025	29.682	-0.002	-0.002	0.000	0.000	0.000	0.000
378	A	389	ASP	-1	-0.812	-0.904	33.820	-0.116	-0.116	0.000	0.000	0.000	0.000
379	A	390	ALA	0	0.037	0.028	35.380	0.007	0.007	0.000	0.000	0.000	0.000
380	A	391	LEU	0	-0.014	0.002	31.674	0.002	0.002	0.000	0.000	0.000	0.000
381	A	392	GLU	-1	-0.809	-0.911	34.860	-0.105	-0.105	0.000	0.000	0.000	0.000
382	A	393	GLN	0	-0.062	-0.048	37.723	0.002	0.002	0.000	0.000	0.000	0.000
383	A	394	PHE	0	0.092	0.035	32.811	0.004	0.004	0.000	0.000	0.000	0.000
384	A	395	LYS	1	0.912	0.947	33.217	0.117	0.117	0.000	0.000	0.000	0.000
385	A	396	LYS	1	0.840	0.937	34.797	0.089	0.089	0.000	0.000	0.000	0.000
386	A	397	LEU	0	-0.014	-0.008	33.683	0.007	0.007	0.000	0.000	0.000	0.000
387	A	398	LEU	0	0.000	0.013	29.695	0.001	0.001	0.000	0.000	0.000	0.000
388	A	399	LYS	1	0.937	0.990	32.836	0.070	0.070	0.000	0.000	0.000	0.000

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