FMO DATABASE

FMODB ID: 7M6NK

Calculation Name: 2AS0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2AS0

Chain ID: A

ChEMBL ID:

UniProt ID: O59578

Base Structure: X-ray

Registration Date: 2023-09-27

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	396
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6851954.016071
FMO2-HF: Nuclear repulsion	6695070.726594
FMO2-HF: Total energy	-156883.289477
FMO2-MP2: Total energy	-157338.792557

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.
-13.052	-5.558	7.905	-4.755	-10.642	-0.024

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 : -0.022 / q_NPA : -0.011

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	0.920	0.968	2.893	0.635	2.841	0.301	-1.165	-1.341	-0.004
4	A	4	VAL	0	0.016	0.009	5.442	0.542	0.542	0.000	0.000	0.000	0.000
5	A	5	VAL	0	-0.020	-0.001	8.318	0.059	0.059	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.008	-0.001	11.320	0.115	0.115	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.860	-0.944	14.130	-0.108	-0.108	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.025	-0.008	17.807	0.013	0.013	0.000	0.000	0.000	0.000
9	A	9	GLN	0	-0.039	-0.027	20.233	0.025	0.025	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.042	0.023	16.231	0.021	0.021	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.022	0.006	16.345	0.027	0.027	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.927	0.975	17.260	0.073	0.073	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.008	-0.005	19.471	0.008	0.008	0.000	0.000	0.000	0.000
14	A	14	ILE	0	0.028	0.016	13.533	0.009	0.009	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.048	-0.016	17.677	0.009	0.009	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.907	0.946	19.370	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.002	0.006	19.600	0.003	0.003	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.001	0.018	18.590	0.032	0.032	0.000	0.000	0.000	0.000
19	A	19	MET	0	0.002	-0.011	13.867	-0.019	-0.019	0.000	0.000	0.000	0.000
20	A	20	ILE	0	0.004	0.006	14.753	0.106	0.106	0.000	0.000	0.000	0.000
21	A	21	VAL	0	-0.004	0.012	11.531	-0.080	-0.080	0.000	0.000	0.000	0.000
22	A	22	PHE	0	0.009	-0.007	14.585	0.032	0.032	0.000	0.000	0.000	0.000
23	A	23	LYS	1	1.042	1.014	16.183	-0.129	-0.129	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.938	0.958	17.212	-0.105	-0.105	0.000	0.000	0.000	0.000
25	A	25	GLY	0	-0.019	0.006	17.413	-0.019	-0.019	0.000	0.000	0.000	0.000
26	A	26	VAL	0	-0.032	-0.018	12.664	-0.037	-0.037	0.000	0.000	0.000	0.000
27	A	27	VAL	0	-0.064	-0.028	14.566	0.005	0.005	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.909	0.944	12.572	0.631	0.631	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.005	-0.007	8.345	-0.033	-0.033	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.884	-0.939	8.003	-1.198	-1.198	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.079	0.032	6.155	-0.770	-0.770	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.906	-0.945	7.094	0.429	0.429	0.000	0.000	0.000	0.000
33	A	33	ILE	0	-0.046	-0.034	6.110	0.145	0.145	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.904	0.969	8.101	-1.078	-1.078	0.000	0.000	0.000	0.000
35	A	35	PRO	0	-0.014	-0.032	9.624	0.117	0.117	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.003	-0.009	10.627	-0.013	-0.013	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.772	-0.874	5.311	1.562	1.562	0.000	0.000	0.000	0.000
38	A	38	ILE	0	-0.012	-0.002	3.185	-1.294	-0.617	0.659	-0.308	-1.028	0.003
39	A	39	VAL	0	0.005	0.003	2.607	-3.029	-0.681	1.300	-1.461	-2.188	-0.014
40	A	40	GLU	-1	-0.817	-0.936	2.388	-5.938	-4.972	4.945	-1.396	-4.515	-0.012
41	A	41	VAL	0	-0.021	-0.003	4.402	-1.014	-0.954	0.001	-0.034	-0.026	0.000
42	A	42	TYR	0	0.000	-0.009	5.077	0.225	0.225	0.000	0.000	0.000	0.000
43	A	43	THR	0	0.022	0.022	10.233	0.078	0.078	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.986	0.970	13.320	0.132	0.132	0.000	0.000	0.000	0.000
45	A	45	GLY	0	-0.010	0.000	15.701	-0.031	-0.031	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.034	0.031	12.419	-0.019	-0.019	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.927	0.975	11.874	0.169	0.169	0.000	0.000	0.000	0.000
48	A	48	PHE	0	0.040	0.017	5.496	-0.037	-0.037	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.084	-0.058	9.911	0.104	0.104	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.032	0.008	8.837	0.029	0.029	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.911	0.970	2.666	-2.488	-1.457	0.698	-0.362	-1.367	0.003
52	A	52	GLY	0	0.014	-0.003	6.166	-0.691	-0.691	0.000	0.000	0.000	0.000
53	A	53	PHE	0	0.004	0.024	6.846	0.539	0.539	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.041	0.025	7.596	-0.281	-0.281	0.000	0.000	0.000	0.000
55	A	55	ASN	0	-0.007	-0.028	9.302	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	56	PRO	0	0.022	-0.005	10.895	-0.070	-0.070	0.000	0.000	0.000	0.000
57	A	57	ASN	0	-0.021	0.001	13.497	-0.082	-0.082	0.000	0.000	0.000	0.000
58	A	58	SER	0	0.016	0.022	15.926	-0.041	-0.041	0.000	0.000	0.000	0.000
59	A	59	ASN	0	0.022	0.001	16.991	-0.027	-0.027	0.000	0.000	0.000	0.000
60	A	60	ILE	0	-0.057	-0.029	15.327	-0.030	-0.030	0.000	0.000	0.000	0.000
61	A	61	MET	0	0.015	0.030	10.099	0.074	0.074	0.000	0.000	0.000	0.000
62	A	62	VAL	0	0.042	0.006	8.969	0.081	0.081	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.935	0.989	11.500	-0.660	-0.660	0.000	0.000	0.000	0.000
64	A	64	ILE	0	-0.022	-0.024	10.395	0.244	0.244	0.000	0.000	0.000	0.000
65	A	65	VAL	0	0.000	0.004	9.314	-0.167	-0.167	0.000	0.000	0.000	0.000
66	A	66	THR	0	0.028	0.004	7.583	-0.268	-0.268	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.979	0.980	9.029	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.893	-0.932	9.827	-0.320	-0.320	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.871	0.926	3.804	2.941	3.147	0.001	-0.029	-0.177	0.000
70	A	70	ASP	-1	-0.839	-0.917	5.424	-1.144	-1.144	0.000	0.000	0.000	0.000
71	A	71	VAL	0	-0.085	-0.018	7.929	0.137	0.137	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.923	-0.952	6.094	0.720	0.720	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.054	-0.033	6.388	-0.053	-0.053	0.000	0.000	0.000	0.000
74	A	74	ASN	0	0.047	0.011	8.904	0.115	0.115	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.900	0.935	12.011	-0.354	-0.354	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.807	-0.872	14.962	0.217	0.217	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.009	0.000	10.737	-0.050	-0.050	0.000	0.000	0.000	0.000
78	A	78	PHE	0	-0.003	-0.023	11.625	-0.037	-0.037	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.923	0.964	16.488	-0.262	-0.262	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.837	0.909	13.537	-0.302	-0.302	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.796	0.881	12.756	-0.573	-0.573	0.000	0.000	0.000	0.000
82	A	82	ILE	0	0.054	0.030	19.351	-0.026	-0.026	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.969	0.997	21.970	-0.170	-0.170	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.928	0.964	21.291	-0.197	-0.197	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.025	0.015	23.109	-0.019	-0.019	0.000	0.000	0.000	0.000
86	A	86	ASN	0	0.069	0.020	24.853	-0.017	-0.017	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.917	-0.977	27.239	0.105	0.105	0.000	0.000	0.000	0.000
88	A	88	TYR	0	-0.042	-0.002	27.223	-0.016	-0.016	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.770	0.854	25.928	-0.205	-0.205	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.884	0.951	31.526	-0.135	-0.135	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.865	0.935	29.853	-0.107	-0.107	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.017	-0.008	30.795	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.033	-0.010	31.665	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.856	0.957	35.046	-0.080	-0.080	0.000	0.000	0.000	0.000
95	A	95	TYR	0	-0.009	-0.002	34.230	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	96	THR	0	0.019	-0.019	36.267	0.000	0.000	0.000	0.000	0.000	0.000
97	A	97	ASN	0	-0.031	-0.006	36.902	0.001	0.001	0.000	0.000	0.000	0.000
98	A	98	VAL	0	0.006	0.001	35.785	0.007	0.007	0.000	0.000	0.000	0.000
99	A	99	TYR	0	-0.042	-0.030	30.284	-0.010	-0.010	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.856	0.930	27.374	-0.187	-0.187	0.000	0.000	0.000	0.000
101	A	101	MET	0	-0.066	-0.040	26.261	0.001	0.001	0.000	0.000	0.000	0.000
102	A	102	VAL	0	-0.040	-0.021	21.325	0.005	0.005	0.000	0.000	0.000	0.000
103	A	103	TYR	0	-0.028	-0.039	24.097	0.005	0.005	0.000	0.000	0.000	0.000
104	A	104	GLY	0	0.029	0.014	20.211	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.919	-0.973	18.527	0.307	0.307	0.000	0.000	0.000	0.000
106	A	106	ALA	0	0.004	0.017	19.533	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.770	-0.860	21.454	0.210	0.210	0.000	0.000	0.000	0.000
108	A	108	TYR	0	-0.073	-0.044	16.556	0.013	0.013	0.000	0.000	0.000	0.000
109	A	109	LEU	0	0.008	0.012	16.155	0.090	0.090	0.000	0.000	0.000	0.000
110	A	110	PRO	0	0.007	-0.001	13.711	-0.046	-0.046	0.000	0.000	0.000	0.000
111	A	111	GLY	0	-0.001	-0.013	15.958	0.065	0.065	0.000	0.000	0.000	0.000
112	A	112	LEU	0	0.018	0.031	18.241	-0.011	-0.011	0.000	0.000	0.000	0.000
113	A	113	ILE	0	-0.006	0.002	20.180	-0.020	-0.020	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.005	-0.005	23.417	0.006	0.006	0.000	0.000	0.000	0.000
115	A	115	ASP	-1	-0.787	-0.858	26.084	0.178	0.178	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.857	0.918	29.878	-0.133	-0.133	0.000	0.000	0.000	0.000
117	A	117	PHE	0	0.016	-0.010	32.111	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	118	ASN	0	-0.011	-0.029	35.645	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.735	-0.839	35.426	0.126	0.126	0.000	0.000	0.000	0.000
120	A	120	ILE	0	0.000	0.009	33.411	0.007	0.007	0.000	0.000	0.000	0.000
121	A	121	ALA	0	0.010	0.004	28.714	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	122	SER	0	-0.018	0.002	29.481	0.008	0.008	0.000	0.000	0.000	0.000
123	A	123	LEU	0	0.014	0.006	22.044	0.008	0.008	0.000	0.000	0.000	0.000
124	A	124	GLN	0	-0.024	-0.017	24.443	0.001	0.001	0.000	0.000	0.000	0.000
125	A	125	ILE	0	0.022	0.000	18.112	0.013	0.013	0.000	0.000	0.000	0.000
126	A	126	SER	0	-0.069	-0.046	19.890	-0.017	-0.017	0.000	0.000	0.000	0.000
127	A	127	SER	0	-0.028	-0.006	13.863	0.001	0.001	0.000	0.000	0.000	0.000
128	A	128	ALA	0	0.072	0.019	13.600	0.016	0.016	0.000	0.000	0.000	0.000
129	A	129	GLY	0	-0.005	-0.003	11.173	0.040	0.040	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.033	-0.012	11.817	0.076	0.076	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.750	-0.859	14.477	0.403	0.403	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.784	0.889	8.408	-1.357	-1.357	0.000	0.000	0.000	0.000
133	A	133	PHE	0	0.017	0.014	9.746	0.008	0.008	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.822	0.904	15.560	-0.449	-0.449	0.000	0.000	0.000	0.000
135	A	135	LEU	0	0.052	0.012	19.142	-0.031	-0.031	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.839	-0.913	16.223	0.512	0.512	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.051	-0.037	17.486	-0.035	-0.035	0.000	0.000	0.000	0.000
138	A	138	ALA	0	-0.004	-0.009	19.948	-0.037	-0.037	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.829	-0.921	22.010	0.280	0.280	0.000	0.000	0.000	0.000
140	A	140	ALA	0	-0.020	-0.011	20.578	-0.025	-0.025	0.000	0.000	0.000	0.000
141	A	141	ILE	0	-0.027	-0.019	22.710	-0.024	-0.024	0.000	0.000	0.000	0.000
142	A	142	MET	0	0.014	0.004	25.193	-0.019	-0.019	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.818	-0.876	23.520	0.226	0.226	0.000	0.000	0.000	0.000
144	A	144	VAL	0	-0.124	-0.061	23.625	-0.017	-0.017	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.849	-0.909	26.877	0.122	0.122	0.000	0.000	0.000	0.000
146	A	146	PRO	0	0.048	0.023	29.980	0.003	0.003	0.000	0.000	0.000	0.000
147	A	147	GLY	0	-0.013	0.000	32.667	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	148	ILE	0	-0.098	-0.045	29.908	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	149	GLU	-1	-0.839	-0.910	32.381	0.118	0.118	0.000	0.000	0.000	0.000
150	A	150	THR	0	-0.037	-0.037	32.305	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	151	VAL	0	-0.011	0.007	25.885	0.003	0.003	0.000	0.000	0.000	0.000
152	A	152	PHE	0	0.016	-0.007	29.347	0.004	0.004	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.786	-0.863	24.444	0.326	0.326	0.000	0.000	0.000	0.000
154	A	154	LYS	1	0.955	0.981	27.600	-0.206	-0.206	0.000	0.000	0.000	0.000
155	A	155	ASN	0	-0.001	-0.029	22.824	0.008	0.008	0.000	0.000	0.000	0.000
156	A	156	THR	0	0.050	0.042	26.233	0.001	0.001	0.000	0.000	0.000	0.000
157	A	157	GLY	0	-0.030	-0.021	27.994	0.001	0.001	0.000	0.000	0.000	0.000
158	A	158	ARG	1	0.935	0.949	27.327	-0.142	-0.142	0.000	0.000	0.000	0.000
159	A	159	SER	0	0.006	0.000	23.298	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	160	ARG	1	0.786	0.883	20.727	-0.353	-0.353	0.000	0.000	0.000	0.000
161	A	161	ARG	1	0.945	0.961	22.685	-0.176	-0.176	0.000	0.000	0.000	0.000
162	A	162	ARG	1	0.895	0.963	22.024	-0.233	-0.233	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.841	-0.901	15.730	0.523	0.523	0.000	0.000	0.000	0.000
164	A	164	GLY	0	-0.012	-0.003	18.965	0.028	0.028	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.048	-0.016	17.314	0.014	0.014	0.000	0.000	0.000	0.000
166	A	166	PRO	0	0.029	0.021	21.216	-0.027	-0.027	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.844	-0.945	24.374	0.220	0.220	0.000	0.000	0.000	0.000
168	A	168	ILE	0	-0.017	-0.004	23.931	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.920	-0.970	27.788	0.186	0.186	0.000	0.000	0.000	0.000
170	A	170	ARG	1	0.903	0.949	27.254	-0.250	-0.250	0.000	0.000	0.000	0.000
171	A	171	VAL	0	0.082	0.054	30.255	0.011	0.011	0.000	0.000	0.000	0.000
172	A	172	LEU	0	-0.100	-0.042	23.662	0.005	0.005	0.000	0.000	0.000	0.000
173	A	173	LEU	0	0.018	-0.003	25.617	0.005	0.005	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.055	0.030	29.149	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	175	LYS	1	0.870	0.926	32.268	-0.116	-0.116	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.907	-0.940	35.155	0.148	0.148	0.000	0.000	0.000	0.000
177	A	177	LYS	1	0.826	0.912	36.301	-0.122	-0.122	0.000	0.000	0.000	0.000
178	A	178	TYR	0	0.014	-0.019	36.045	0.006	0.006	0.000	0.000	0.000	0.000
179	A	179	ARG	1	0.965	1.002	37.750	-0.095	-0.095	0.000	0.000	0.000	0.000
180	A	180	THR	0	-0.022	-0.004	38.375	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	181	ILE	0	0.027	0.025	41.344	0.000	0.000	0.000	0.000	0.000	0.000
182	A	182	ILE	0	-0.030	-0.002	38.749	0.001	0.001	0.000	0.000	0.000	0.000
183	A	183	GLN	0	0.015	0.003	42.050	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.759	-0.843	40.752	0.100	0.100	0.000	0.000	0.000	0.000
185	A	185	GLY	0	0.038	0.014	43.550	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	186	ARG	1	0.911	0.923	46.239	-0.056	-0.056	0.000	0.000	0.000	0.000
187	A	187	ALA	0	-0.002	0.022	46.752	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	188	LYS	1	0.916	0.959	46.070	-0.066	-0.066	0.000	0.000	0.000	0.000
189	A	189	PHE	0	0.032	0.013	42.950	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	190	ILE	0	-0.001	-0.008	43.462	0.004	0.004	0.000	0.000	0.000	0.000
191	A	191	VAL	0	-0.048	-0.012	37.218	0.002	0.002	0.000	0.000	0.000	0.000
192	A	192	ASP	-1	-0.816	-0.945	39.520	0.119	0.119	0.000	0.000	0.000	0.000
193	A	193	MET	0	-0.100	-0.044	33.784	0.009	0.009	0.000	0.000	0.000	0.000
194	A	194	ARG	1	0.947	0.998	35.211	-0.104	-0.104	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.008	0.013	36.880	-0.008	-0.008	0.000	0.000	0.000	0.000
196	A	196	GLN	0	0.042	-0.001	34.820	0.009	0.009	0.000	0.000	0.000	0.000
197	A	197	LYS	1	0.826	0.900	38.426	-0.117	-0.117	0.000	0.000	0.000	0.000
198	A	198	THR	0	0.107	0.068	40.169	-0.007	-0.007	0.000	0.000	0.000	0.000
199	A	199	GLY	0	0.006	0.005	38.114	0.003	0.003	0.000	0.000	0.000	0.000
200	A	200	PHE	0	-0.009	-0.015	37.631	-0.006	-0.006	0.000	0.000	0.000	0.000
201	A	201	PHE	0	-0.035	-0.004	34.200	0.008	0.008	0.000	0.000	0.000	0.000
202	A	202	LEU	0	0.065	0.023	32.957	-0.009	-0.009	0.000	0.000	0.000	0.000
203	A	203	ASP	-1	-0.807	-0.866	33.217	0.129	0.129	0.000	0.000	0.000	0.000
204	A	204	GLN	0	0.039	0.008	34.989	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	205	ARG	1	0.923	0.981	37.631	-0.103	-0.103	0.000	0.000	0.000	0.000
206	A	206	GLU	-1	-0.878	-0.961	38.443	0.081	0.081	0.000	0.000	0.000	0.000
207	A	207	ASN	0	-0.007	-0.016	39.472	-0.009	-0.009	0.000	0.000	0.000	0.000
208	A	208	ARG	1	0.759	0.858	38.882	-0.106	-0.106	0.000	0.000	0.000	0.000
209	A	209	LEU	0	-0.026	-0.016	42.310	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	210	ALA	0	-0.066	-0.019	44.908	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	211	LEU	0	0.048	0.017	46.657	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	212	GLU	-1	-0.789	-0.861	48.999	0.061	0.061	0.000	0.000	0.000	0.000
213	A	213	LYS	1	0.788	0.888	47.911	-0.057	-0.057	0.000	0.000	0.000	0.000
214	A	214	TRP	0	-0.045	-0.041	49.764	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	215	VAL	0	-0.035	0.010	53.202	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	216	GLN	0	-0.073	-0.026	55.858	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	217	PRO	0	0.011	0.006	59.588	0.001	0.001	0.000	0.000	0.000	0.000
218	A	218	GLY	0	0.019	-0.004	62.195	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	219	ASP	-1	-0.853	-0.925	58.231	0.044	0.044	0.000	0.000	0.000	0.000
220	A	220	ARG	1	0.800	0.887	59.965	-0.042	-0.042	0.000	0.000	0.000	0.000
221	A	221	VAL	0	-0.025	-0.038	53.254	0.000	0.000	0.000	0.000	0.000	0.000
222	A	222	LEU	0	-0.014	0.005	53.441	0.001	0.001	0.000	0.000	0.000	0.000
223	A	223	ASP	-1	-0.856	-0.944	48.053	0.076	0.076	0.000	0.000	0.000	0.000
224	A	224	VAL	0	0.004	-0.015	49.134	0.001	0.001	0.000	0.000	0.000	0.000
225	A	225	PHE	0	-0.051	-0.031	44.632	0.001	0.001	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.059	0.044	45.241	0.002	0.002	0.000	0.000	0.000	0.000
227	A	227	TYR	0	-0.026	-0.006	38.854	0.005	0.005	0.000	0.000	0.000	0.000
228	A	228	THR	0	-0.063	-0.046	42.308	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	229	GLY	0	0.047	0.001	45.039	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	230	GLY	0	-0.044	-0.006	44.094	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	231	PHE	0	0.043	0.002	42.782	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	232	ALA	0	0.044	0.031	47.130	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	233	ILE	0	0.008	-0.002	48.239	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	234	HIS	1	0.748	0.826	44.531	-0.078	-0.078	0.000	0.000	0.000	0.000
235	A	235	ALA	0	0.056	0.029	49.673	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	236	ALA	0	0.067	0.031	52.604	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	237	ILE	0	-0.065	-0.040	49.816	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	238	ALA	0	-0.097	-0.041	52.914	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	239	GLY	0	-0.024	-0.012	54.760	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	240	ALA	0	-0.027	0.001	56.474	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	241	ASP	-1	-0.964	-0.970	58.348	0.042	0.042	0.000	0.000	0.000	0.000
242	A	242	GLU	-1	-0.830	-0.906	59.981	0.045	0.045	0.000	0.000	0.000	0.000
243	A	243	VAL	0	-0.033	-0.010	53.355	0.001	0.001	0.000	0.000	0.000	0.000
244	A	244	ILE	0	-0.016	-0.009	55.469	0.001	0.001	0.000	0.000	0.000	0.000
245	A	245	GLY	0	0.007	-0.003	51.855	0.001	0.001	0.000	0.000	0.000	0.000
246	A	246	ILE	0	-0.004	0.013	50.654	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	247	ASP	-1	-0.824	-0.915	45.292	0.094	0.094	0.000	0.000	0.000	0.000
248	A	248	LYS	1	0.977	0.991	41.496	-0.097	-0.097	0.000	0.000	0.000	0.000
249	A	249	SER	0	-0.096	-0.050	44.031	0.001	0.001	0.000	0.000	0.000	0.000
250	A	250	PRO	0	0.091	0.029	46.181	0.000	0.000	0.000	0.000	0.000	0.000
251	A	251	ARG	1	0.988	0.990	42.905	-0.101	-0.101	0.000	0.000	0.000	0.000
252	A	252	ALA	0	0.019	0.013	44.021	0.001	0.001	0.000	0.000	0.000	0.000
253	A	253	ILE	0	0.032	0.014	45.545	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	254	GLU	-1	-0.971	-0.976	48.527	0.079	0.079	0.000	0.000	0.000	0.000
255	A	255	THR	0	0.039	0.020	44.249	0.000	0.000	0.000	0.000	0.000	0.000
256	A	256	ALA	0	-0.007	0.000	47.481	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	257	LYS	1	0.902	0.953	48.905	-0.067	-0.067	0.000	0.000	0.000	0.000
258	A	258	GLU	-1	-0.924	-0.959	48.157	0.082	0.082	0.000	0.000	0.000	0.000
259	A	259	ASN	0	0.023	-0.003	45.328	0.000	0.000	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.042	0.022	49.452	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	261	LYS	1	0.953	0.971	52.819	-0.065	-0.065	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.094	-0.028	47.791	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	263	ASN	0	-0.099	-0.078	48.907	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	264	GLY	0	0.031	0.040	52.944	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	265	VAL	0	-0.040	-0.028	53.864	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	266	GLU	-1	-0.902	-0.973	56.179	0.056	0.056	0.000	0.000	0.000	0.000
267	A	267	ASP	-1	-0.897	-0.933	57.644	0.048	0.048	0.000	0.000	0.000	0.000
268	A	268	ARG	1	0.879	0.966	58.051	-0.050	-0.050	0.000	0.000	0.000	0.000
269	A	269	MET	0	-0.057	-0.014	51.794	0.002	0.002	0.000	0.000	0.000	0.000
270	A	270	LYS	1	0.973	1.001	57.020	-0.049	-0.049	0.000	0.000	0.000	0.000
271	A	271	PHE	0	-0.045	-0.027	50.806	0.001	0.001	0.000	0.000	0.000	0.000
272	A	272	ILE	0	-0.006	-0.014	53.817	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	273	VAL	0	-0.016	-0.008	50.367	0.003	0.003	0.000	0.000	0.000	0.000
274	A	274	GLY	0	0.044	0.016	51.029	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	275	SER	0	-0.092	-0.035	49.837	0.004	0.004	0.000	0.000	0.000	0.000
276	A	276	ALA	0	0.067	0.028	48.853	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	277	PHE	0	-0.017	-0.020	48.243	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	278	GLU	-1	-0.852	-0.932	52.765	0.058	0.058	0.000	0.000	0.000	0.000
279	A	279	GLU	-1	-0.843	-0.940	53.998	0.053	0.053	0.000	0.000	0.000	0.000
280	A	280	MET	0	-0.030	-0.014	51.230	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	281	GLU	-1	-0.882	-0.941	56.061	0.043	0.043	0.000	0.000	0.000	0.000
282	A	282	LYS	1	0.820	0.920	58.584	-0.054	-0.054	0.000	0.000	0.000	0.000
283	A	283	LEU	0	0.000	0.000	56.968	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	284	GLN	0	0.077	0.034	59.659	0.000	0.000	0.000	0.000	0.000	0.000
285	A	285	LYS	1	0.915	0.952	61.500	-0.043	-0.043	0.000	0.000	0.000	0.000
286	A	286	LYS	1	0.872	0.966	64.019	-0.039	-0.039	0.000	0.000	0.000	0.000
287	A	287	GLY	0	-0.005	-0.009	65.026	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.929	-0.943	61.848	0.042	0.042	0.000	0.000	0.000	0.000
289	A	289	LYS	1	0.876	0.935	61.230	-0.037	-0.037	0.000	0.000	0.000	0.000
290	A	290	PHE	0	-0.010	-0.016	57.624	0.000	0.000	0.000	0.000	0.000	0.000
291	A	291	ASP	-1	-0.766	-0.881	58.939	0.040	0.040	0.000	0.000	0.000	0.000
292	A	292	ILE	0	-0.006	0.002	52.598	0.001	0.001	0.000	0.000	0.000	0.000
293	A	293	VAL	0	0.006	0.011	51.915	0.001	0.001	0.000	0.000	0.000	0.000
294	A	294	VAL	0	-0.003	-0.007	47.044	0.000	0.000	0.000	0.000	0.000	0.000
295	A	295	LEU	0	-0.051	-0.033	47.259	0.001	0.001	0.000	0.000	0.000	0.000
296	A	296	ASP	-1	-0.815	-0.920	41.195	0.094	0.094	0.000	0.000	0.000	0.000
297	A	297	PRO	0	-0.016	0.003	42.419	0.003	0.003	0.000	0.000	0.000	0.000
298	A	298	PRO	0	-0.062	-0.027	39.009	0.005	0.005	0.000	0.000	0.000	0.000
299	A	299	ALA	0	-0.006	-0.010	35.265	-0.004	-0.004	0.000	0.000	0.000	0.000
300	A	300	PHE	0	0.012	-0.001	37.215	0.002	0.002	0.000	0.000	0.000	0.000
301	A	301	VAL	0	-0.029	-0.002	34.372	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	302	GLN	0	-0.044	-0.030	31.526	0.002	0.002	0.000	0.000	0.000	0.000
303	A	303	HIS	0	-0.053	-0.039	29.384	0.020	0.020	0.000	0.000	0.000	0.000
304	A	304	GLU	-1	-0.857	-0.916	31.180	0.079	0.079	0.000	0.000	0.000	0.000
305	A	305	LYS	1	0.954	0.973	31.695	-0.113	-0.113	0.000	0.000	0.000	0.000
306	A	306	ASP	-1	-0.905	-0.963	34.879	0.093	0.093	0.000	0.000	0.000	0.000
307	A	307	LEU	0	0.035	0.019	35.715	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	308	LYS	1	0.973	1.001	38.366	-0.050	-0.050	0.000	0.000	0.000	0.000
309	A	309	ALA	0	0.026	0.000	41.178	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	310	GLY	0	0.049	0.017	40.017	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	311	LEU	0	0.016	-0.008	40.744	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	312	ARG	1	0.914	0.975	42.971	-0.051	-0.051	0.000	0.000	0.000	0.000
313	A	313	ALA	0	0.012	0.009	43.373	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	314	TYR	0	0.043	-0.006	38.472	0.000	0.000	0.000	0.000	0.000	0.000
315	A	315	PHE	0	-0.011	0.000	45.181	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	316	ASN	0	-0.001	-0.015	48.318	-0.004	-0.004	0.000	0.000	0.000	0.000
317	A	317	VAL	0	-0.011	0.004	46.239	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	318	ASN	0	0.061	0.022	46.114	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	319	PHE	0	0.021	0.020	50.081	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	320	ALA	0	-0.017	-0.013	52.847	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	321	GLY	0	0.045	0.014	52.464	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	322	LEU	0	0.007	-0.003	53.006	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	323	ASN	0	-0.054	-0.023	55.267	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	324	LEU	0	0.024	0.021	55.698	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	325	VAL	0	-0.035	0.000	55.057	0.000	0.000	0.000	0.000	0.000	0.000
326	A	326	LYS	1	0.858	0.946	58.200	-0.039	-0.039	0.000	0.000	0.000	0.000
327	A	327	ASP	-1	-0.849	-0.922	60.438	0.033	0.033	0.000	0.000	0.000	0.000
328	A	328	GLY	0	0.020	0.003	60.940	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	329	GLY	0	-0.002	0.009	58.652	0.001	0.001	0.000	0.000	0.000	0.000
330	A	330	ILE	0	-0.041	-0.029	52.287	0.000	0.000	0.000	0.000	0.000	0.000
331	A	331	LEU	0	-0.018	-0.004	50.200	0.001	0.001	0.000	0.000	0.000	0.000
332	A	332	VAL	0	-0.013	0.001	46.255	0.000	0.000	0.000	0.000	0.000	0.000
333	A	333	THR	0	-0.048	-0.042	45.828	0.003	0.003	0.000	0.000	0.000	0.000
334	A	334	CYS	0	0.042	0.025	40.819	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	335	SER	0	-0.001	0.003	38.841	0.001	0.001	0.000	0.000	0.000	0.000
336	A	336	CYS	0	0.051	0.016	35.177	0.001	0.001	0.000	0.000	0.000	0.000
337	A	337	SER	0	-0.034	-0.002	34.154	0.007	0.007	0.000	0.000	0.000	0.000
338	A	338	GLN	0	0.008	-0.015	28.614	-0.007	-0.007	0.000	0.000	0.000	0.000
339	A	339	HIS	0	0.012	0.007	28.626	-0.009	-0.009	0.000	0.000	0.000	0.000
340	A	340	VAL	0	-0.018	0.012	33.050	-0.007	-0.007	0.000	0.000	0.000	0.000
341	A	341	ASP	-1	-0.819	-0.900	35.171	0.071	0.071	0.000	0.000	0.000	0.000
342	A	342	LEU	0	0.059	0.006	36.589	-0.003	-0.003	0.000	0.000	0.000	0.000
343	A	343	GLN	0	-0.019	-0.002	39.196	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	344	MET	0	0.029	0.008	36.827	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	345	PHE	0	-0.052	-0.025	40.581	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	346	LYS	1	0.949	0.965	42.421	-0.049	-0.049	0.000	0.000	0.000	0.000
347	A	347	ASP	-1	-0.846	-0.924	44.432	0.042	0.042	0.000	0.000	0.000	0.000
348	A	348	MET	0	-0.108	-0.028	44.219	-0.003	-0.003	0.000	0.000	0.000	0.000
349	A	349	ILE	0	0.027	0.004	46.185	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	350	ILE	0	0.001	0.007	48.694	-0.002	-0.002	0.000	0.000	0.000	0.000
351	A	351	ALA	0	-0.016	0.002	50.034	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	352	ALA	0	-0.050	-0.030	50.742	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	353	GLY	0	0.057	0.013	52.546	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	354	ALA	0	0.002	0.010	54.585	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	355	LYS	1	0.859	0.952	55.124	-0.043	-0.043	0.000	0.000	0.000	0.000
356	A	356	ALA	0	-0.052	-0.033	56.747	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	357	GLY	0	0.032	0.029	58.470	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	358	LYS	1	0.852	0.902	57.487	-0.037	-0.037	0.000	0.000	0.000	0.000
359	A	359	PHE	0	0.004	0.002	57.252	0.001	0.001	0.000	0.000	0.000	0.000
360	A	360	LEU	0	-0.012	-0.010	51.939	0.001	0.001	0.000	0.000	0.000	0.000
361	A	361	LYS	1	0.946	0.982	53.740	-0.032	-0.032	0.000	0.000	0.000	0.000
362	A	362	MET	0	-0.053	-0.023	45.498	0.001	0.001	0.000	0.000	0.000	0.000
363	A	363	LEU	0	0.021	0.025	50.479	-0.002	-0.002	0.000	0.000	0.000	0.000
364	A	364	GLU	-1	-0.747	-0.839	46.119	0.057	0.057	0.000	0.000	0.000	0.000
365	A	365	PRO	0	-0.021	-0.008	43.301	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	366	TYR	0	0.018	-0.013	41.252	0.001	0.001	0.000	0.000	0.000	0.000
367	A	367	ARG	1	0.840	0.934	40.549	-0.066	-0.066	0.000	0.000	0.000	0.000
368	A	368	THR	0	0.039	0.009	35.402	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	369	GLN	0	-0.036	-0.020	29.819	-0.007	-0.007	0.000	0.000	0.000	0.000
370	A	370	ALA	0	0.017	0.007	34.846	-0.004	-0.004	0.000	0.000	0.000	0.000
371	A	371	PRO	0	0.051	0.009	32.782	0.009	0.009	0.000	0.000	0.000	0.000
372	A	372	ASP	-1	-0.804	-0.891	30.666	0.145	0.145	0.000	0.000	0.000	0.000
373	A	373	HIS	0	-0.088	-0.049	28.688	0.026	0.026	0.000	0.000	0.000	0.000
374	A	374	PRO	0	-0.021	-0.006	26.275	-0.007	-0.007	0.000	0.000	0.000	0.000
375	A	375	ILE	0	0.084	0.044	27.394	0.015	0.015	0.000	0.000	0.000	0.000
376	A	376	LEU	0	-0.013	-0.013	22.189	-0.009	-0.009	0.000	0.000	0.000	0.000
377	A	377	MET	0	0.016	0.000	26.613	-0.004	-0.004	0.000	0.000	0.000	0.000
378	A	378	ALA	0	-0.046	-0.021	23.416	-0.008	-0.008	0.000	0.000	0.000	0.000
379	A	379	SER	0	-0.058	-0.030	22.006	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	380	LYS	1	1.009	0.995	24.362	-0.081	-0.081	0.000	0.000	0.000	0.000
381	A	381	ASP	-1	-0.893	-0.930	23.650	0.180	0.180	0.000	0.000	0.000	0.000
382	A	382	THR	0	-0.054	-0.018	24.154	0.001	0.001	0.000	0.000	0.000	0.000
383	A	383	GLU	-1	-0.912	-0.937	26.514	0.100	0.100	0.000	0.000	0.000	0.000
384	A	384	TYR	0	-0.089	-0.080	29.723	0.002	0.002	0.000	0.000	0.000	0.000
385	A	385	LEU	0	-0.051	-0.012	32.353	-0.006	-0.006	0.000	0.000	0.000	0.000
386	A	386	LYS	1	0.836	0.939	35.620	-0.102	-0.102	0.000	0.000	0.000	0.000
387	A	387	CYS	0	-0.048	-0.036	38.816	0.000	0.000	0.000	0.000	0.000	0.000
388	A	388	LEU	0	-0.019	-0.014	42.024	-0.002	-0.002	0.000	0.000	0.000	0.000
389	A	389	PHE	0	0.050	0.020	44.685	0.001	0.001	0.000	0.000	0.000	0.000
390	A	390	LEU	0	-0.023	-0.034	48.627	-0.002	-0.002	0.000	0.000	0.000	0.000
391	A	391	TYR	0	0.059	0.040	51.620	0.001	0.001	0.000	0.000	0.000	0.000
392	A	392	VAL	0	-0.021	-0.029	54.972	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	393	GLU	-1	-0.897	-0.939	57.262	0.030	0.030	0.000	0.000	0.000	0.000
394	A	394	ASP	-1	-0.879	-0.936	60.500	0.034	0.034	0.000	0.000	0.000	0.000
395	A	395	MET	0	-0.093	-0.038	58.382	-0.001	-0.001	0.000	0.000	0.000	0.000
396	A	396	ARG	1	0.932	0.983	63.347	-0.027	-0.027	0.000	0.000	0.000	0.000

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