FMO DATABASE

FMODB ID: ZVVJN

Calculation Name: 2B78-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2B78

Chain ID: A

ChEMBL ID:

UniProt ID: Q8DUW5

Base Structure: X-ray

Registration Date: 2023-09-21

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	OptAll
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	385
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6684189.002766
FMO2-HF: Nuclear repulsion	6532585.420178
FMO2-HF: Total energy	-151603.582588
FMO2-MP2: Total energy	-152051.639827

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.
-2.552	2.111	0.476	-1.905	-3.234	-0.006

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 : 0.007

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	LYS	1	0.841	0.920	3.885	0.742	2.160	-0.010	-0.664	-0.744	0.003
4	A	4	LEU	0	-0.012	0.000	6.109	0.709	0.709	0.000	0.000	0.000	0.000
5	A	5	MET	0	-0.016	0.008	8.898	0.132	0.132	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.052	-0.023	11.877	0.108	0.108	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.070	0.039	14.601	0.027	0.027	0.000	0.000	0.000	0.000
8	A	8	SER	0	0.064	0.017	18.412	0.020	0.020	0.000	0.000	0.000	0.000
9	A	9	PHE	0	-0.043	-0.032	20.721	0.019	0.019	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.063	0.034	16.557	0.022	0.022	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.784	-0.873	17.199	-0.434	-0.434	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.894	0.943	18.116	0.234	0.234	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.805	0.893	20.101	0.233	0.233	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.037	0.018	14.116	0.019	0.019	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.828	0.891	17.820	0.372	0.372	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.884	0.954	19.479	0.180	0.180	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.044	0.017	19.954	0.024	0.024	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.056	-0.032	19.160	0.022	0.022	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.020	-0.001	16.501	-0.022	-0.022	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.000	0.009	15.807	-0.015	-0.015	0.000	0.000	0.000	0.000
21	A	21	LEU	0	0.014	0.025	11.383	-0.021	-0.021	0.000	0.000	0.000	0.000
22	A	22	SER	0	0.001	-0.009	15.956	0.027	0.027	0.000	0.000	0.000	0.000
23	A	23	SER	0	-0.002	-0.005	18.505	-0.020	-0.020	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.912	0.945	19.520	0.110	0.110	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.787	-0.881	18.337	-0.227	-0.227	0.000	0.000	0.000	0.000
26	A	26	TYR	0	0.011	0.003	12.886	-0.060	-0.060	0.000	0.000	0.000	0.000
27	A	27	PRO	0	-0.014	-0.005	17.095	0.018	0.018	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.011	-0.012	17.693	0.022	0.022	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.005	0.011	10.774	-0.046	-0.046	0.000	0.000	0.000	0.000
30	A	30	ASN	0	-0.019	-0.002	12.851	0.098	0.098	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.022	-0.009	7.415	0.017	0.017	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.786	-0.905	9.192	0.105	0.105	0.000	0.000	0.000	0.000
33	A	33	ASN	0	-0.011	-0.009	8.924	0.037	0.037	0.000	0.000	0.000	0.000
34	A	34	GLN	0	0.054	0.034	4.634	-0.184	-0.069	-0.001	-0.006	-0.108	0.000
35	A	35	VAL	0	0.010	0.001	3.419	-0.670	-0.266	0.008	-0.080	-0.331	0.000
36	A	36	VAL	0	-0.038	-0.020	3.007	-1.769	-0.040	0.378	-0.869	-1.239	-0.007
37	A	37	GLN	0	-0.010	0.000	3.050	-0.975	0.022	0.101	-0.286	-0.812	-0.002
38	A	38	LEU	0	0.016	0.011	5.573	-0.110	-0.110	0.000	0.000	0.000	0.000
39	A	39	TYR	0	0.005	-0.025	5.980	0.153	0.153	0.000	0.000	0.000	0.000
40	A	40	SER	0	0.049	0.025	11.139	0.029	0.029	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.848	-0.939	14.351	-0.519	-0.519	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.040	-0.016	16.948	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.800	-0.900	12.393	-1.018	-1.018	0.000	0.000	0.000	0.000
44	A	44	ILE	0	-0.050	-0.004	12.751	-0.089	-0.089	0.000	0.000	0.000	0.000
45	A	45	PHE	0	-0.043	-0.012	6.660	-0.023	-0.023	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.043	-0.028	10.804	0.161	0.161	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.021	-0.007	10.140	0.153	0.153	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.051	-0.016	6.184	-0.305	-0.305	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.019	0.000	6.967	0.200	0.200	0.000	0.000	0.000	0.000
50	A	50	TYR	0	-0.026	-0.025	6.726	-0.054	-0.054	0.000	0.000	0.000	0.000
51	A	51	LEU	0	0.001	0.007	7.994	-0.061	-0.061	0.000	0.000	0.000	0.000
52	A	52	SER	0	0.022	-0.031	10.286	0.127	0.127	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.792	0.907	13.463	-0.140	-0.140	0.000	0.000	0.000	0.000
54	A	54	GLN	0	0.081	0.050	16.901	0.035	0.035	0.000	0.000	0.000	0.000
55	A	55	ASN	0	0.000	0.005	19.535	-0.018	-0.018	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.889	0.924	22.070	0.035	0.035	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.018	0.029	18.493	-0.024	-0.024	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.008	-0.018	14.243	0.036	0.036	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.080	0.039	12.317	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	60	TRP	0	-0.055	-0.016	12.082	-0.011	-0.011	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.011	-0.001	11.483	-0.033	-0.033	0.000	0.000	0.000	0.000
62	A	62	ILE	0	-0.050	-0.006	8.468	0.071	0.071	0.000	0.000	0.000	0.000
63	A	63	SER	0	0.026	0.004	11.863	0.043	0.043	0.000	0.000	0.000	0.000
64	A	64	PRO	0	0.032	0.030	11.875	-0.089	-0.089	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.974	0.980	12.128	0.120	0.120	0.000	0.000	0.000	0.000
66	A	66	LYS	1	1.023	1.022	6.727	-0.259	-0.259	0.000	0.000	0.000	0.000
67	A	67	VAL	0	-0.045	-0.019	8.634	0.093	0.093	0.000	0.000	0.000	0.000
68	A	68	SER	0	-0.021	-0.022	7.811	0.084	0.084	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.029	-0.004	8.239	-0.089	-0.089	0.000	0.000	0.000	0.000
70	A	70	ASN	0	0.063	0.034	9.749	0.071	0.071	0.000	0.000	0.000	0.000
71	A	71	VAL	0	0.083	0.036	12.529	-0.074	-0.074	0.000	0.000	0.000	0.000
72	A	72	THR	0	0.016	0.004	16.052	-0.041	-0.041	0.000	0.000	0.000	0.000
73	A	73	TYR	0	-0.008	-0.002	13.680	-0.049	-0.049	0.000	0.000	0.000	0.000
74	A	74	PHE	0	0.048	0.011	12.562	-0.048	-0.048	0.000	0.000	0.000	0.000
75	A	75	ILE	0	0.010	0.021	17.360	-0.028	-0.028	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.870	0.926	18.822	-0.110	-0.110	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.011	0.007	15.878	-0.020	-0.020	0.000	0.000	0.000	0.000
78	A	78	PHE	0	0.061	0.015	19.783	-0.017	-0.017	0.000	0.000	0.000	0.000
79	A	79	GLN	0	0.019	0.023	23.029	-0.016	-0.016	0.000	0.000	0.000	0.000
80	A	80	TRP	0	-0.001	0.000	21.807	-0.013	-0.013	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.046	-0.034	24.031	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.939	0.978	25.937	-0.077	-0.077	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.850	-0.916	28.422	0.023	0.023	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.908	0.949	25.386	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	85	ARG	1	0.711	0.817	26.943	-0.032	-0.032	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.828	0.910	32.692	-0.023	-0.023	0.000	0.000	0.000	0.000
87	A	87	ASN	0	0.019	0.000	35.227	0.003	0.003	0.000	0.000	0.000	0.000
88	A	88	PHE	0	-0.015	-0.007	34.252	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.038	-0.009	34.861	0.002	0.002	0.000	0.000	0.000	0.000
90	A	90	HIS	0	-0.013	0.008	36.906	0.003	0.003	0.000	0.000	0.000	0.000
91	A	91	SER	0	0.007	0.005	40.225	0.000	0.000	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.962	0.962	41.562	-0.037	-0.037	0.000	0.000	0.000	0.000
93	A	93	LEU	0	0.047	0.032	43.089	0.001	0.001	0.000	0.000	0.000	0.000
94	A	94	THR	0	-0.015	-0.013	38.685	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	95	THR	0	-0.003	0.008	39.249	0.001	0.001	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.024	0.018	36.335	0.005	0.005	0.000	0.000	0.000	0.000
97	A	97	TYR	0	-0.008	-0.011	32.664	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	98	ARG	1	0.788	0.859	27.319	-0.032	-0.032	0.000	0.000	0.000	0.000
99	A	99	LEU	0	0.000	-0.007	27.671	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	100	PHE	0	-0.066	-0.023	19.786	0.002	0.002	0.000	0.000	0.000	0.000
101	A	101	ASN	0	0.015	-0.013	24.862	0.014	0.014	0.000	0.000	0.000	0.000
102	A	102	GLN	0	0.031	0.026	20.692	-0.011	-0.011	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.818	-0.919	19.278	-0.058	-0.058	0.000	0.000	0.000	0.000
104	A	104	GLY	0	-0.001	0.017	20.518	-0.012	-0.012	0.000	0.000	0.000	0.000
105	A	105	ASP	-1	-0.788	-0.868	22.567	0.021	0.021	0.000	0.000	0.000	0.000
106	A	106	SER	0	-0.090	-0.044	18.556	0.006	0.006	0.000	0.000	0.000	0.000
107	A	107	PHE	0	0.014	-0.002	12.374	0.002	0.002	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.061	0.029	16.813	0.017	0.017	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.013	0.025	16.298	0.019	0.019	0.000	0.000	0.000	0.000
110	A	110	VAL	0	0.007	0.000	17.505	0.023	0.023	0.000	0.000	0.000	0.000
111	A	111	THR	0	0.003	0.011	20.280	-0.019	-0.019	0.000	0.000	0.000	0.000
112	A	112	ILE	0	-0.043	-0.013	22.433	0.014	0.014	0.000	0.000	0.000	0.000
113	A	113	ASP	-1	-0.768	-0.832	26.116	0.042	0.042	0.000	0.000	0.000	0.000
114	A	114	CYS	0	-0.053	-0.024	29.948	0.008	0.008	0.000	0.000	0.000	0.000
115	A	115	TYR	0	0.070	0.013	32.474	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	116	GLY	0	0.054	0.026	36.040	0.002	0.002	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.935	-0.964	36.232	0.061	0.061	0.000	0.000	0.000	0.000
118	A	118	PHE	0	0.004	0.001	33.766	0.007	0.007	0.000	0.000	0.000	0.000
119	A	119	VAL	0	-0.019	-0.011	28.484	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.016	-0.009	28.925	0.006	0.006	0.000	0.000	0.000	0.000
121	A	121	PHE	0	0.056	0.021	22.204	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	122	SER	0	-0.052	-0.026	24.000	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	123	TRP	0	0.045	0.007	18.339	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	124	TYR	0	-0.053	-0.054	20.151	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	125	ASN	0	-0.042	-0.038	15.139	0.019	0.019	0.000	0.000	0.000	0.000
126	A	126	SER	0	0.066	0.043	16.101	0.026	0.026	0.000	0.000	0.000	0.000
127	A	127	PHE	0	-0.007	0.006	7.646	0.023	0.023	0.000	0.000	0.000	0.000
128	A	128	VAL	0	-0.007	-0.019	12.820	0.055	0.055	0.000	0.000	0.000	0.000
129	A	129	TYR	0	-0.043	-0.032	14.749	0.018	0.018	0.000	0.000	0.000	0.000
130	A	130	GLN	0	-0.002	0.004	10.387	-0.085	-0.085	0.000	0.000	0.000	0.000
131	A	131	ILE	0	0.013	0.010	10.334	0.067	0.067	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.832	0.887	13.765	-0.283	-0.283	0.000	0.000	0.000	0.000
133	A	133	ASP	-1	-0.840	-0.911	17.347	0.301	0.301	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.885	-0.953	12.371	0.556	0.556	0.000	0.000	0.000	0.000
135	A	135	ILE	0	-0.015	-0.002	14.714	-0.041	-0.041	0.000	0.000	0.000	0.000
136	A	136	VAL	0	0.015	0.003	17.962	-0.035	-0.035	0.000	0.000	0.000	0.000
137	A	137	ALA	0	-0.019	-0.010	19.883	-0.023	-0.023	0.000	0.000	0.000	0.000
138	A	138	ALA	0	-0.020	-0.014	18.856	-0.020	-0.020	0.000	0.000	0.000	0.000
139	A	139	PHE	0	-0.007	-0.006	20.940	-0.021	-0.021	0.000	0.000	0.000	0.000
140	A	140	ARG	1	0.936	0.963	23.456	-0.183	-0.183	0.000	0.000	0.000	0.000
141	A	141	GLN	0	0.003	0.008	23.269	-0.017	-0.017	0.000	0.000	0.000	0.000
142	A	142	VAL	0	-0.045	-0.008	23.925	-0.013	-0.013	0.000	0.000	0.000	0.000
143	A	143	TYR	0	-0.031	-0.025	26.011	-0.019	-0.019	0.000	0.000	0.000	0.000
144	A	144	PRO	0	0.018	0.013	29.204	0.002	0.002	0.000	0.000	0.000	0.000
145	A	145	ASN	0	-0.037	-0.029	30.694	0.003	0.003	0.000	0.000	0.000	0.000
146	A	146	PHE	0	-0.021	0.011	30.281	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	147	LEU	0	0.045	0.028	32.877	0.008	0.008	0.000	0.000	0.000	0.000
148	A	148	GLY	0	-0.007	-0.003	31.996	0.005	0.005	0.000	0.000	0.000	0.000
149	A	149	ALA	0	-0.044	-0.012	28.117	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	150	TYR	0	0.019	-0.006	29.309	0.004	0.004	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.758	-0.833	23.216	0.203	0.203	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.818	0.918	26.224	-0.087	-0.087	0.000	0.000	0.000	0.000
153	A	153	ILE	0	0.010	0.000	22.852	0.005	0.005	0.000	0.000	0.000	0.000
154	A	154	ARG	1	0.868	0.939	23.744	-0.074	-0.074	0.000	0.000	0.000	0.000
155	A	155	PHE	0	-0.028	-0.018	20.189	-0.013	-0.013	0.000	0.000	0.000	0.000
156	A	156	LYS	1	0.785	0.876	22.774	-0.048	-0.048	0.000	0.000	0.000	0.000
157	A	157	GLY	0	0.082	0.062	24.721	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	158	ILE	0	-0.043	-0.035	25.557	-0.014	-0.014	0.000	0.000	0.000	0.000
159	A	159	ASP	-1	-0.906	-0.936	25.865	0.156	0.156	0.000	0.000	0.000	0.000
160	A	160	ASN	0	0.009	-0.022	27.839	-0.009	-0.009	0.000	0.000	0.000	0.000
161	A	161	VAL	0	-0.026	-0.014	27.364	0.004	0.004	0.000	0.000	0.000	0.000
162	A	162	SER	0	-0.052	-0.039	28.600	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	163	ALA	0	0.050	0.046	27.756	0.001	0.001	0.000	0.000	0.000	0.000
164	A	164	HIS	1	0.876	0.943	29.327	-0.117	-0.117	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.052	-0.015	23.427	0.010	0.010	0.000	0.000	0.000	0.000
166	A	166	TYR	0	0.010	-0.018	26.243	0.016	0.016	0.000	0.000	0.000	0.000
167	A	167	GLY	0	0.013	0.012	29.163	-0.009	-0.009	0.000	0.000	0.000	0.000
168	A	168	GLN	0	0.022	0.010	32.559	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.847	-0.910	34.718	0.109	0.109	0.000	0.000	0.000	0.000
170	A	170	ALA	0	-0.005	0.005	36.519	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	171	PRO	0	-0.006	-0.014	38.255	0.001	0.001	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.836	-0.922	38.164	0.079	0.079	0.000	0.000	0.000	0.000
173	A	173	GLN	0	-0.066	-0.033	40.102	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	174	PHE	0	-0.025	-0.004	37.293	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	LEU	0	0.044	0.028	42.862	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	176	ILE	0	-0.046	-0.014	38.862	0.003	0.003	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.013	0.012	42.067	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.801	-0.895	39.974	0.024	0.024	0.000	0.000	0.000	0.000
179	A	179	ASN	0	-0.033	-0.032	42.840	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	180	GLY	0	0.016	0.012	44.993	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	181	ILE	0	-0.013	0.010	46.719	0.000	0.000	0.000	0.000	0.000	0.000
182	A	182	SER	0	0.006	-0.003	45.969	0.002	0.002	0.000	0.000	0.000	0.000
183	A	183	TYR	0	-0.004	0.002	42.864	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	184	ASN	0	-0.012	-0.021	43.658	0.004	0.004	0.000	0.000	0.000	0.000
185	A	185	VAL	0	-0.058	-0.032	38.482	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	186	PHE	0	0.019	0.009	37.045	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	LEU	0	0.005	-0.003	33.278	0.000	0.000	0.000	0.000	0.000	0.000
188	A	188	ASN	0	-0.013	-0.009	32.989	0.011	0.011	0.000	0.000	0.000	0.000
189	A	189	ASP	-1	-0.765	-0.836	34.127	0.064	0.064	0.000	0.000	0.000	0.000
190	A	190	GLY	0	0.010	0.002	34.626	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	191	LEU	0	-0.013	-0.012	28.698	0.003	0.003	0.000	0.000	0.000	0.000
192	A	192	MET	0	-0.103	-0.050	31.322	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	193	THR	0	0.082	0.028	33.372	0.003	0.003	0.000	0.000	0.000	0.000
194	A	194	GLY	0	0.059	0.047	36.133	0.000	0.000	0.000	0.000	0.000	0.000
195	A	195	ILE	0	-0.002	0.003	37.788	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	196	PHE	0	-0.040	-0.005	33.545	0.004	0.004	0.000	0.000	0.000	0.000
197	A	197	LEU	0	0.061	0.034	33.686	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	198	ASP	-1	-0.797	-0.877	33.034	0.014	0.014	0.000	0.000	0.000	0.000
199	A	199	GLN	0	-0.039	-0.050	35.219	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	200	ARG	1	0.842	0.915	35.765	-0.019	-0.019	0.000	0.000	0.000	0.000
201	A	201	GLN	0	0.000	0.000	38.443	0.001	0.001	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.057	0.032	41.254	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	203	ARG	1	0.756	0.837	39.048	-0.020	-0.020	0.000	0.000	0.000	0.000
204	A	204	ASN	0	-0.006	-0.008	44.366	0.002	0.002	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.840	-0.906	45.578	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	206	LEU	0	-0.106	-0.020	46.969	0.000	0.000	0.000	0.000	0.000	0.000
207	A	207	ILE	0	0.034	0.015	47.082	0.000	0.000	0.000	0.000	0.000	0.000
208	A	208	ASN	0	-0.072	-0.046	48.956	0.000	0.000	0.000	0.000	0.000	0.000
209	A	209	GLY	0	0.047	0.042	52.083	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	210	SER	0	-0.101	-0.075	50.800	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.011	-0.022	53.308	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	212	ALA	0	0.054	0.036	55.102	0.001	0.001	0.000	0.000	0.000	0.000
213	A	213	GLY	0	-0.002	-0.001	58.216	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	214	LYS	1	0.779	0.893	57.175	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	215	THR	0	0.051	0.007	58.463	0.001	0.001	0.000	0.000	0.000	0.000
216	A	216	VAL	0	-0.011	-0.017	51.955	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	217	LEU	0	-0.031	0.005	52.073	0.002	0.002	0.000	0.000	0.000	0.000
218	A	218	ASN	0	-0.009	-0.025	46.900	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	219	LEU	0	-0.002	-0.005	47.658	0.002	0.002	0.000	0.000	0.000	0.000
220	A	220	PHE	0	-0.049	-0.047	43.076	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	221	SER	0	0.013	0.017	43.615	0.002	0.002	0.000	0.000	0.000	0.000
222	A	222	TYR	0	0.024	0.014	38.251	0.002	0.002	0.000	0.000	0.000	0.000
223	A	223	THR	0	-0.059	-0.059	41.940	0.001	0.001	0.000	0.000	0.000	0.000
224	A	224	ALA	0	0.043	0.017	44.756	0.000	0.000	0.000	0.000	0.000	0.000
225	A	225	ALA	0	0.015	0.017	43.241	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	226	PHE	0	0.017	-0.004	41.601	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	227	SER	0	0.006	-0.011	46.802	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	228	VAL	0	0.049	0.036	47.506	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	229	ALA	0	-0.020	0.003	46.997	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	230	ALA	0	0.007	-0.009	49.153	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	ALA	0	-0.021	-0.011	52.062	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	232	MET	0	0.003	0.005	51.220	0.000	0.000	0.000	0.000	0.000	0.000
233	A	233	GLY	0	0.016	0.034	53.168	0.000	0.000	0.000	0.000	0.000	0.000
234	A	234	GLY	0	-0.014	-0.013	54.352	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	235	ALA	0	-0.059	-0.025	55.322	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	236	MET	0	-0.047	-0.014	57.402	0.001	0.001	0.000	0.000	0.000	0.000
237	A	237	ALA	0	0.019	0.009	59.063	0.001	0.001	0.000	0.000	0.000	0.000
238	A	238	THR	0	-0.018	-0.032	53.709	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	239	THR	0	-0.033	-0.007	54.500	0.000	0.000	0.000	0.000	0.000	0.000
240	A	240	SER	0	0.053	0.040	49.633	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	241	VAL	0	-0.009	0.007	49.809	0.001	0.001	0.000	0.000	0.000	0.000
242	A	242	ASP	-1	-0.835	-0.917	44.469	0.022	0.022	0.000	0.000	0.000	0.000
243	A	243	LEU	0	0.007	0.013	44.751	0.000	0.000	0.000	0.000	0.000	0.000
244	A	244	ALA	0	-0.032	-0.017	43.377	0.002	0.002	0.000	0.000	0.000	0.000
245	A	245	LYS	1	0.986	0.973	45.476	-0.030	-0.030	0.000	0.000	0.000	0.000
246	A	246	ARG	1	0.840	0.883	39.628	-0.051	-0.051	0.000	0.000	0.000	0.000
247	A	247	SER	0	0.033	0.025	45.846	0.000	0.000	0.000	0.000	0.000	0.000
248	A	248	ARG	1	0.964	1.002	46.740	-0.023	-0.023	0.000	0.000	0.000	0.000
249	A	249	ALA	0	0.055	0.024	47.881	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.018	-0.007	42.376	0.001	0.001	0.000	0.000	0.000	0.000
251	A	251	SER	0	0.006	-0.015	46.299	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	252	LEU	0	-0.024	-0.020	48.565	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	253	ALA	0	0.011	0.022	47.156	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	254	HIS	0	-0.002	0.004	43.216	0.001	0.001	0.000	0.000	0.000	0.000
255	A	255	PHE	0	0.017	-0.004	48.396	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	256	GLU	-1	-0.888	-0.940	52.027	0.026	0.026	0.000	0.000	0.000	0.000
257	A	257	ALA	0	-0.044	-0.018	48.617	0.000	0.000	0.000	0.000	0.000	0.000
258	A	258	ASN	0	-0.075	-0.061	48.860	0.000	0.000	0.000	0.000	0.000	0.000
259	A	259	HIS	0	-0.008	0.000	52.743	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	260	LEU	0	-0.030	0.000	53.012	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	261	ASP	-1	-0.838	-0.920	56.754	0.017	0.017	0.000	0.000	0.000	0.000
262	A	262	MET	0	-0.052	-0.038	53.511	0.000	0.000	0.000	0.000	0.000	0.000
263	A	263	ALA	0	0.011	0.021	58.793	0.000	0.000	0.000	0.000	0.000	0.000
264	A	264	ASN	0	-0.050	-0.023	60.871	0.000	0.000	0.000	0.000	0.000	0.000
265	A	265	HIS	0	0.045	0.044	55.354	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	266	GLN	0	-0.010	-0.003	56.430	0.001	0.001	0.000	0.000	0.000	0.000
267	A	267	LEU	0	-0.012	-0.010	51.052	0.000	0.000	0.000	0.000	0.000	0.000
268	A	268	VAL	0	-0.010	-0.007	53.243	0.001	0.001	0.000	0.000	0.000	0.000
269	A	269	VAL	0	-0.053	-0.031	49.491	0.001	0.001	0.000	0.000	0.000	0.000
270	A	270	MET	0	-0.033	-0.011	50.556	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	271	ASP	-1	-0.857	-0.928	47.324	0.011	0.011	0.000	0.000	0.000	0.000
272	A	272	VAL	0	0.045	0.023	46.994	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	273	PHE	0	-0.017	-0.023	46.299	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	274	ASP	-1	-0.837	-0.909	51.104	0.008	0.008	0.000	0.000	0.000	0.000
275	A	275	TYR	0	0.050	0.010	52.754	0.000	0.000	0.000	0.000	0.000	0.000
276	A	276	PHE	0	0.056	0.024	49.724	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	277	LYS	1	0.797	0.899	55.098	-0.008	-0.008	0.000	0.000	0.000	0.000
278	A	278	TYR	0	-0.006	-0.012	57.190	0.000	0.000	0.000	0.000	0.000	0.000
279	A	279	ALA	0	0.002	0.000	57.498	0.000	0.000	0.000	0.000	0.000	0.000
280	A	280	ARG	1	0.842	0.887	55.269	0.001	0.001	0.000	0.000	0.000	0.000
281	A	281	ARG	1	0.874	0.959	60.387	-0.006	-0.006	0.000	0.000	0.000	0.000
282	A	282	HIS	0	-0.026	-0.024	61.839	0.000	0.000	0.000	0.000	0.000	0.000
283	A	283	HIS	0	-0.034	-0.016	63.810	0.000	0.000	0.000	0.000	0.000	0.000
284	A	284	LEU	0	-0.004	0.015	60.095	0.000	0.000	0.000	0.000	0.000	0.000
285	A	285	THR	0	0.015	-0.001	59.651	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	286	TYR	0	-0.008	-0.011	56.348	0.001	0.001	0.000	0.000	0.000	0.000
287	A	287	ASP	-1	-0.759	-0.836	57.710	0.000	0.000	0.000	0.000	0.000	0.000
288	A	288	ILE	0	-0.013	0.002	51.668	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	289	ILE	0	-0.014	0.003	50.224	0.001	0.001	0.000	0.000	0.000	0.000
290	A	290	ILE	0	0.015	0.014	45.798	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	291	ILE	0	-0.025	-0.015	44.477	0.001	0.001	0.000	0.000	0.000	0.000
292	A	292	ASP	-1	-0.756	-0.850	39.988	0.006	0.006	0.000	0.000	0.000	0.000
293	A	293	PRO	0	-0.030	-0.005	39.919	0.003	0.003	0.000	0.000	0.000	0.000
294	A	294	PRO	0	0.051	0.020	37.856	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	295	SER	0	-0.001	-0.003	33.258	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	296	PHE	0	0.009	-0.018	32.393	0.000	0.000	0.000	0.000	0.000	0.000
297	A	297	ALA	0	0.009	0.018	29.196	0.004	0.004	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.909	0.976	30.165	-0.029	-0.029	0.000	0.000	0.000	0.000
299	A	299	ASN	0	0.004	-0.022	30.694	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	300	LYS	1	0.990	1.002	33.852	-0.044	-0.044	0.000	0.000	0.000	0.000
301	A	301	LYS	1	0.846	0.918	36.895	-0.020	-0.020	0.000	0.000	0.000	0.000
302	A	302	GLU	-1	-0.804	-0.887	34.592	0.026	0.026	0.000	0.000	0.000	0.000
303	A	303	VAL	0	0.016	0.019	35.720	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	304	PHE	0	0.037	0.016	38.068	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	305	SER	0	0.053	0.037	37.702	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	306	VAL	0	0.043	0.019	37.000	-0.003	-0.003	0.000	0.000	0.000	0.000
307	A	307	SER	0	0.021	-0.011	35.613	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	308	LYS	1	0.887	0.938	35.584	0.024	0.024	0.000	0.000	0.000	0.000
309	A	309	ASP	-1	-0.781	-0.911	40.874	-0.010	-0.010	0.000	0.000	0.000	0.000
310	A	310	TYR	0	0.014	0.019	41.574	0.000	0.000	0.000	0.000	0.000	0.000
311	A	311	HIS	0	0.067	0.049	43.631	0.001	0.001	0.000	0.000	0.000	0.000
312	A	312	LYS	1	0.823	0.899	46.127	0.006	0.006	0.000	0.000	0.000	0.000
313	A	313	LEU	0	0.001	0.014	44.037	0.001	0.001	0.000	0.000	0.000	0.000
314	A	314	ILE	0	0.022	0.016	46.395	0.001	0.001	0.000	0.000	0.000	0.000
315	A	315	ARG	1	0.854	0.911	49.269	0.014	0.014	0.000	0.000	0.000	0.000
316	A	316	GLN	0	-0.025	-0.007	50.897	0.001	0.001	0.000	0.000	0.000	0.000
317	A	317	GLY	0	0.036	0.021	51.973	0.001	0.001	0.000	0.000	0.000	0.000
318	A	318	LEU	0	-0.042	-0.026	52.498	0.000	0.000	0.000	0.000	0.000	0.000
319	A	319	GLU	-1	-0.875	-0.926	55.348	-0.004	-0.004	0.000	0.000	0.000	0.000
320	A	320	ILE	0	-0.033	-0.008	54.796	0.001	0.001	0.000	0.000	0.000	0.000
321	A	321	LEU	0	-0.064	-0.015	54.399	0.001	0.001	0.000	0.000	0.000	0.000
322	A	322	SER	0	0.006	-0.020	57.633	0.000	0.000	0.000	0.000	0.000	0.000
323	A	323	GLU	-1	-0.874	-0.944	59.681	-0.007	-0.007	0.000	0.000	0.000	0.000
324	A	324	ASN	0	-0.085	-0.047	59.403	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	325	GLY	0	0.071	0.049	57.309	0.000	0.000	0.000	0.000	0.000	0.000
326	A	326	LEU	0	-0.053	-0.043	52.243	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	327	ILE	0	-0.021	-0.019	48.025	0.001	0.001	0.000	0.000	0.000	0.000
328	A	328	ILE	0	0.039	0.024	45.042	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	329	ALA	0	-0.001	-0.001	44.257	0.002	0.002	0.000	0.000	0.000	0.000
330	A	330	SER	0	0.007	-0.027	40.038	-0.003	-0.003	0.000	0.000	0.000	0.000
331	A	331	THR	0	0.000	-0.022	36.272	0.000	0.000	0.000	0.000	0.000	0.000
332	A	332	ASN	0	0.080	0.033	33.232	-0.006	-0.006	0.000	0.000	0.000	0.000
333	A	333	ALA	0	-0.010	-0.008	32.223	0.000	0.000	0.000	0.000	0.000	0.000
334	A	334	ALA	0	0.071	0.039	27.895	-0.006	-0.006	0.000	0.000	0.000	0.000
335	A	335	ASN	0	-0.084	-0.030	29.379	-0.004	-0.004	0.000	0.000	0.000	0.000
336	A	336	MET	0	-0.064	-0.017	30.280	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	337	THR	0	0.072	0.018	31.908	0.002	0.002	0.000	0.000	0.000	0.000
338	A	338	VAL	0	0.126	0.054	33.889	0.003	0.003	0.000	0.000	0.000	0.000
339	A	339	SER	0	0.000	0.000	36.580	0.003	0.003	0.000	0.000	0.000	0.000
340	A	340	GLN	0	0.009	0.018	33.546	0.001	0.001	0.000	0.000	0.000	0.000
341	A	341	PHE	0	0.026	0.015	37.732	0.001	0.001	0.000	0.000	0.000	0.000
342	A	342	LYS	1	1.004	1.012	39.464	0.031	0.031	0.000	0.000	0.000	0.000
343	A	343	LYS	1	0.886	0.950	39.239	0.047	0.047	0.000	0.000	0.000	0.000
344	A	344	GLN	0	-0.037	-0.020	40.765	0.003	0.003	0.000	0.000	0.000	0.000
345	A	345	ILE	0	0.048	0.032	43.018	0.002	0.002	0.000	0.000	0.000	0.000
346	A	346	GLU	-1	-0.796	-0.850	45.837	-0.021	-0.021	0.000	0.000	0.000	0.000
347	A	347	LYS	1	0.858	0.936	44.116	0.023	0.023	0.000	0.000	0.000	0.000
348	A	348	GLY	0	-0.014	0.000	47.960	0.001	0.001	0.000	0.000	0.000	0.000
349	A	349	PHE	0	0.040	0.011	49.316	0.001	0.001	0.000	0.000	0.000	0.000
350	A	350	GLY	0	-0.010	0.002	51.538	0.001	0.001	0.000	0.000	0.000	0.000
351	A	351	LYS	1	0.940	0.959	53.273	0.015	0.015	0.000	0.000	0.000	0.000
352	A	352	GLN	0	0.040	0.038	55.689	0.000	0.000	0.000	0.000	0.000	0.000
353	A	353	LYS	1	0.970	0.979	55.381	0.013	0.013	0.000	0.000	0.000	0.000
354	A	354	HIS	1	0.806	0.883	49.921	0.020	0.020	0.000	0.000	0.000	0.000
355	A	355	THR	0	0.011	0.008	52.620	-0.002	-0.002	0.000	0.000	0.000	0.000
356	A	356	TYR	0	-0.074	-0.083	45.332	0.001	0.001	0.000	0.000	0.000	0.000
357	A	357	LEU	0	-0.010	-0.010	49.116	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	358	ASP	-1	-0.755	-0.863	44.543	-0.012	-0.012	0.000	0.000	0.000	0.000
359	A	359	LEU	0	-0.093	-0.050	39.097	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	360	GLN	0	0.006	0.011	40.076	0.000	0.000	0.000	0.000	0.000	0.000
361	A	361	GLN	0	-0.051	-0.049	33.874	-0.004	-0.004	0.000	0.000	0.000	0.000
362	A	362	LEU	0	-0.035	-0.005	29.934	0.004	0.004	0.000	0.000	0.000	0.000
363	A	363	PRO	0	-0.001	0.028	33.930	-0.003	-0.003	0.000	0.000	0.000	0.000
364	A	364	SER	0	0.022	-0.010	32.759	0.001	0.001	0.000	0.000	0.000	0.000
365	A	365	ASP	-1	-0.725	-0.827	31.500	0.020	0.020	0.000	0.000	0.000	0.000
366	A	366	PHE	0	-0.023	-0.012	29.642	0.006	0.006	0.000	0.000	0.000	0.000
367	A	367	ALA	0	0.025	0.021	27.202	-0.007	-0.007	0.000	0.000	0.000	0.000
368	A	368	VAL	0	0.047	0.028	26.939	0.002	0.002	0.000	0.000	0.000	0.000
369	A	369	ASN	0	-0.014	-0.006	21.337	-0.003	-0.003	0.000	0.000	0.000	0.000
370	A	370	VAL	0	0.035	0.014	25.045	-0.008	-0.008	0.000	0.000	0.000	0.000
371	A	371	GLN	0	-0.034	0.000	23.490	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	372	ASP	-1	-0.915	-0.954	23.111	-0.135	-0.135	0.000	0.000	0.000	0.000
373	A	373	GLU	-1	-0.807	-0.879	25.324	-0.042	-0.042	0.000	0.000	0.000	0.000
374	A	374	SER	0	-0.146	-0.094	25.262	0.010	0.010	0.000	0.000	0.000	0.000
375	A	375	SER	0	-0.025	-0.027	24.513	0.012	0.012	0.000	0.000	0.000	0.000
376	A	376	ASN	0	0.009	-0.006	26.293	0.018	0.018	0.000	0.000	0.000	0.000
377	A	377	TYR	0	-0.074	-0.064	28.113	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	378	LEU	0	0.007	0.024	30.782	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	379	LYS	1	0.753	0.863	33.091	0.021	0.021	0.000	0.000	0.000	0.000
380	A	380	VAL	0	0.030	0.013	37.251	0.002	0.002	0.000	0.000	0.000	0.000
381	A	381	PHE	0	-0.039	-0.013	40.886	-0.003	-0.003	0.000	0.000	0.000	0.000
382	A	382	THR	0	0.012	0.006	43.825	0.003	0.003	0.000	0.000	0.000	0.000
383	A	383	ILE	0	-0.064	-0.037	46.501	-0.002	-0.002	0.000	0.000	0.000	0.000
384	A	384	LYS	1	0.940	0.977	50.083	0.009	0.009	0.000	0.000	0.000	0.000
385	A	385	VAL	0	-0.006	0.005	53.967	-0.002	-0.002	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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