FMO DATABASE

FMODB ID: 5J37Z

Calculation Name: 2B2I-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2B2I

Chain ID: A

ChEMBL ID:

UniProt ID: O29285

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	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	391
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6327881.261879
FMO2-HF: Nuclear repulsion	6185099.297559
FMO2-HF: Total energy	-142781.964321
FMO2-MP2: Total energy	-143201.354319

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.
-11.467	-6.117	5.68	-4.112	-6.916	-0.031

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 : 0.010 / q_NPA : -0.002

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	ASP	-1	-0.845	-0.943	3.775	-5.404	-3.693	0.007	-0.690	-1.027	0.002
4	A	4	GLY	0	-0.018	-0.001	5.129	0.034	0.170	-0.001	-0.006	-0.128	0.000
5	A	5	ASN	0	0.059	0.019	4.975	0.766	0.766	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.043	0.028	2.084	0.048	0.128	2.115	-0.510	-1.685	-0.001
7	A	7	ALA	0	-0.019	-0.013	5.463	0.570	0.570	0.000	0.000	0.000	0.000
8	A	8	TRP	0	-0.015	-0.016	8.558	0.236	0.236	0.000	0.000	0.000	0.000
9	A	9	ILE	0	0.046	0.037	8.138	0.197	0.197	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.017	0.006	6.777	0.203	0.203	0.000	0.000	0.000	0.000
11	A	11	ALA	0	-0.019	-0.009	9.849	0.141	0.141	0.000	0.000	0.000	0.000
12	A	12	SER	0	0.000	-0.015	12.883	0.110	0.110	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.011	-0.013	11.250	0.092	0.092	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.037	-0.012	13.794	0.060	0.060	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.043	-0.012	15.976	0.043	0.043	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.039	0.014	17.259	0.036	0.036	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.017	0.005	17.753	0.028	0.028	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.027	-0.001	19.465	0.025	0.025	0.000	0.000	0.000	0.000
19	A	19	MET	0	-0.041	-0.005	21.883	0.013	0.013	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.001	0.012	22.177	0.015	0.015	0.000	0.000	0.000	0.000
21	A	21	PRO	0	-0.015	0.002	23.999	0.011	0.011	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.019	0.012	26.175	0.008	0.008	0.000	0.000	0.000	0.000
23	A	23	VAL	0	-0.006	-0.009	27.215	0.009	0.009	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.026	0.014	29.344	0.008	0.008	0.000	0.000	0.000	0.000
25	A	25	PHE	0	-0.015	-0.013	28.662	0.007	0.007	0.000	0.000	0.000	0.000
26	A	26	PHE	0	0.010	0.002	31.881	0.005	0.005	0.000	0.000	0.000	0.000
27	A	27	TYR	0	-0.027	-0.049	32.660	0.005	0.005	0.000	0.000	0.000	0.000
28	A	28	ALA	0	0.020	0.007	35.164	0.005	0.005	0.000	0.000	0.000	0.000
29	A	29	GLY	0	-0.011	-0.013	36.980	0.004	0.004	0.000	0.000	0.000	0.000
30	A	30	MET	0	-0.044	-0.026	36.731	0.004	0.004	0.000	0.000	0.000	0.000
31	A	31	VAL	0	-0.014	0.024	39.675	0.003	0.003	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.900	0.908	42.138	0.043	0.043	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.949	0.957	43.461	0.043	0.043	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.816	0.915	43.716	0.037	0.037	0.000	0.000	0.000	0.000
35	A	35	ASN	0	0.004	0.002	41.580	0.002	0.002	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.023	0.022	39.434	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	37	VAL	0	0.040	0.018	36.957	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	38	ASN	0	-0.035	-0.028	36.165	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	39	MET	0	-0.038	-0.007	34.837	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	40	ILE	0	-0.004	-0.001	31.803	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.040	0.028	31.569	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.008	0.001	31.434	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.058	-0.011	28.371	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	44	PHE	0	0.049	0.010	26.446	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	45	ILE	0	0.005	0.005	26.812	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.009	-0.014	27.043	0.002	0.002	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.001	0.023	20.526	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	48	ILE	0	-0.004	-0.005	22.996	0.000	0.000	0.000	0.000	0.000	0.000
49	A	49	ILE	0	0.005	-0.012	24.077	0.004	0.004	0.000	0.000	0.000	0.000
50	A	50	THR	0	-0.026	-0.032	20.892	0.006	0.006	0.000	0.000	0.000	0.000
51	A	51	VAL	0	0.007	-0.008	18.388	0.003	0.003	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.009	-0.002	19.993	0.009	0.009	0.000	0.000	0.000	0.000
53	A	53	LEU	0	0.023	0.009	22.132	0.009	0.009	0.000	0.000	0.000	0.000
54	A	54	TRP	0	-0.016	0.011	15.383	0.016	0.016	0.000	0.000	0.000	0.000
55	A	55	ILE	0	0.020	0.022	15.872	0.011	0.011	0.000	0.000	0.000	0.000
56	A	56	PHE	0	-0.028	-0.010	18.746	0.016	0.016	0.000	0.000	0.000	0.000
57	A	57	TYR	0	-0.033	-0.056	21.672	0.011	0.011	0.000	0.000	0.000	0.000
58	A	58	GLY	0	-0.006	0.004	21.721	0.002	0.002	0.000	0.000	0.000	0.000
59	A	59	TYR	0	0.061	0.016	12.938	-0.018	-0.018	0.000	0.000	0.000	0.000
60	A	60	SER	0	-0.029	-0.029	18.297	0.008	0.008	0.000	0.000	0.000	0.000
61	A	61	VAL	0	0.011	0.007	19.639	0.001	0.001	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.018	-0.001	19.494	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	63	PHE	0	-0.023	-0.040	16.287	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.020	0.029	17.394	0.016	0.016	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.054	-0.047	19.414	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.770	-0.835	21.571	-0.021	-0.021	0.000	0.000	0.000	0.000
67	A	67	ILE	0	-0.029	0.001	24.023	0.006	0.006	0.000	0.000	0.000	0.000
68	A	68	SER	0	-0.002	-0.024	27.674	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	69	GLY	0	0.012	0.000	26.938	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	70	ILE	0	-0.033	-0.014	27.604	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	71	ILE	0	-0.002	0.000	25.586	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.043	0.038	22.666	0.005	0.005	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.000	-0.013	23.235	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	74	LEU	0	0.014	0.007	22.815	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	75	ASN	0	-0.001	0.013	18.161	-0.012	-0.012	0.000	0.000	0.000	0.000
76	A	76	TYR	0	0.032	0.015	14.922	0.024	0.024	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.006	0.002	17.927	-0.009	-0.009	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.035	-0.022	19.298	0.012	0.012	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.020	-0.007	13.338	0.005	0.005	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.026	0.003	14.778	0.044	0.044	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.003	-0.018	14.767	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.002	0.021	10.247	0.045	0.045	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.947	0.957	8.735	-0.399	-0.399	0.000	0.000	0.000	0.000
84	A	84	GLY	0	0.033	0.013	4.471	0.011	0.167	0.001	-0.035	-0.122	0.000
85	A	85	GLU	-1	-0.854	-0.951	2.781	-7.670	-4.437	3.553	-2.843	-3.943	-0.032
86	A	86	ASP	-1	-0.870	-0.912	4.755	-0.306	-0.272	0.005	-0.028	-0.011	0.000
87	A	87	LEU	0	-0.060	-0.046	7.024	-0.211	-0.211	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.024	0.002	5.009	-0.131	-0.131	0.000	0.000	0.000	0.000
89	A	89	PHE	0	0.039	0.022	7.362	-0.072	-0.072	0.000	0.000	0.000	0.000
90	A	90	MET	0	-0.024	0.007	10.053	-0.033	-0.033	0.000	0.000	0.000	0.000
91	A	91	MET	0	0.012	-0.011	10.527	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	92	TYR	0	-0.002	-0.009	11.309	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	93	GLN	0	0.046	0.004	12.969	0.050	0.050	0.000	0.000	0.000	0.000
94	A	94	MET	0	-0.064	-0.010	15.108	0.015	0.015	0.000	0.000	0.000	0.000
95	A	95	MET	0	-0.025	-0.015	15.847	0.025	0.025	0.000	0.000	0.000	0.000
96	A	96	PHE	0	0.018	0.016	16.304	0.015	0.015	0.000	0.000	0.000	0.000
97	A	97	ALA	0	-0.012	0.027	19.901	0.016	0.016	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.005	0.000	21.139	0.011	0.011	0.000	0.000	0.000	0.000
99	A	99	VAL	0	0.018	0.007	21.892	0.010	0.010	0.000	0.000	0.000	0.000
100	A	100	THR	0	-0.037	-0.036	23.765	0.010	0.010	0.000	0.000	0.000	0.000
101	A	101	ILE	0	-0.013	-0.006	25.977	0.008	0.008	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.042	0.029	27.065	0.007	0.007	0.000	0.000	0.000	0.000
103	A	103	ILE	0	-0.024	0.019	27.287	0.006	0.006	0.000	0.000	0.000	0.000
104	A	104	LEU	0	0.031	0.025	30.337	0.006	0.006	0.000	0.000	0.000	0.000
105	A	105	THR	0	-0.094	-0.070	31.532	0.006	0.006	0.000	0.000	0.000	0.000
106	A	106	SER	0	-0.007	-0.014	34.055	0.003	0.003	0.000	0.000	0.000	0.000
107	A	107	ALA	0	0.000	-0.005	36.214	0.003	0.003	0.000	0.000	0.000	0.000
108	A	108	ILE	0	-0.044	-0.020	35.472	0.004	0.004	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.028	0.015	39.117	0.001	0.001	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.744	-0.857	40.054	-0.044	-0.044	0.000	0.000	0.000	0.000
111	A	111	ARG	1	0.835	0.909	42.056	0.047	0.047	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.057	0.036	39.438	0.002	0.002	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.883	0.949	40.944	0.031	0.031	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.060	0.023	35.199	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	115	SER	0	0.015	0.001	36.072	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	116	SER	0	-0.024	-0.039	36.574	0.001	0.001	0.000	0.000	0.000	0.000
117	A	117	PHE	0	0.015	0.017	30.683	0.001	0.001	0.000	0.000	0.000	0.000
118	A	118	ILE	0	0.002	0.014	31.235	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.002	0.009	32.165	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	120	LEU	0	0.032	0.005	33.631	0.001	0.001	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.002	-0.004	29.514	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.019	0.003	28.787	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.015	0.007	29.337	0.001	0.001	0.000	0.000	0.000	0.000
124	A	124	TRP	0	-0.013	-0.008	27.415	0.000	0.000	0.000	0.000	0.000	0.000
125	A	125	LEU	0	0.008	-0.005	23.306	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	126	THR	0	-0.041	-0.017	26.563	0.000	0.000	0.000	0.000	0.000	0.000
127	A	127	PHE	0	-0.002	-0.015	28.119	0.002	0.002	0.000	0.000	0.000	0.000
128	A	128	VAL	0	-0.025	0.002	29.508	0.002	0.002	0.000	0.000	0.000	0.000
129	A	129	TYR	0	-0.004	0.003	20.512	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.038	0.019	23.424	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	131	PRO	0	-0.011	-0.015	24.163	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	132	PHE	0	0.002	0.002	26.024	0.000	0.000	0.000	0.000	0.000	0.000
133	A	133	ALA	0	0.034	0.024	20.694	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	134	HIS	1	0.839	0.906	21.616	0.025	0.025	0.000	0.000	0.000	0.000
135	A	135	TRP	0	-0.114	-0.055	22.854	0.000	0.000	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.011	-0.015	23.156	0.003	0.003	0.000	0.000	0.000	0.000
137	A	137	TRP	0	-0.015	-0.026	18.085	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	138	GLY	0	-0.018	0.015	18.244	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	139	GLY	0	-0.053	-0.021	19.902	0.014	0.014	0.000	0.000	0.000	0.000
140	A	140	GLY	0	0.007	0.008	21.675	0.010	0.010	0.000	0.000	0.000	0.000
141	A	141	TRP	0	-0.010	-0.048	24.950	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	142	LEU	0	-0.008	-0.004	26.881	0.000	0.000	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.048	0.029	22.442	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.874	0.949	24.505	0.023	0.023	0.000	0.000	0.000	0.000
145	A	145	LEU	0	-0.070	-0.013	26.477	0.004	0.004	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.010	-0.002	26.250	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	ALA	0	-0.031	-0.003	26.932	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	148	LEU	0	-0.018	-0.012	22.177	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.723	-0.850	22.475	-0.120	-0.120	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.020	-0.001	17.155	-0.007	-0.007	0.000	0.000	0.000	0.000
151	A	151	ALA	0	0.047	0.028	19.046	-0.018	-0.018	0.000	0.000	0.000	0.000
152	A	152	GLY	0	0.023	0.005	20.677	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	GLY	0	-0.066	-0.069	23.369	0.009	0.009	0.000	0.000	0.000	0.000
154	A	154	MET	0	-0.050	-0.047	26.235	0.012	0.012	0.000	0.000	0.000	0.000
155	A	155	VAL	0	0.007	0.005	22.283	0.007	0.007	0.000	0.000	0.000	0.000
156	A	156	VAL	0	0.006	0.036	22.824	0.006	0.006	0.000	0.000	0.000	0.000
157	A	157	HIS	0	0.021	0.028	25.309	0.017	0.017	0.000	0.000	0.000	0.000
158	A	158	ILE	0	0.018	0.029	29.142	0.006	0.006	0.000	0.000	0.000	0.000
159	A	159	SER	0	-0.009	-0.030	27.422	0.006	0.006	0.000	0.000	0.000	0.000
160	A	160	SER	0	0.022	-0.016	29.273	0.007	0.007	0.000	0.000	0.000	0.000
161	A	161	GLY	0	0.039	0.015	31.170	0.005	0.005	0.000	0.000	0.000	0.000
162	A	162	PHE	0	-0.029	-0.033	34.063	0.005	0.005	0.000	0.000	0.000	0.000
163	A	163	ALA	0	0.018	0.020	33.166	0.004	0.004	0.000	0.000	0.000	0.000
164	A	164	ALA	0	0.037	-0.002	34.907	0.004	0.004	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.016	-0.011	36.405	0.003	0.003	0.000	0.000	0.000	0.000
166	A	166	ALA	0	-0.015	-0.009	38.313	0.003	0.003	0.000	0.000	0.000	0.000
167	A	167	VAL	0	0.018	-0.001	36.276	0.003	0.003	0.000	0.000	0.000	0.000
168	A	168	ALA	0	0.009	0.019	39.629	0.002	0.002	0.000	0.000	0.000	0.000
169	A	169	MET	0	-0.088	-0.046	41.983	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	THR	0	-0.071	-0.029	42.357	0.003	0.003	0.000	0.000	0.000	0.000
171	A	171	ILE	0	-0.033	0.005	41.495	0.002	0.002	0.000	0.000	0.000	0.000
172	A	172	GLY	0	0.018	0.019	44.421	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	LYS	1	0.871	0.906	46.098	0.032	0.032	0.000	0.000	0.000	0.000
174	A	174	ARG	1	0.873	0.942	44.208	0.048	0.048	0.000	0.000	0.000	0.000
175	A	175	ALA	0	0.011	-0.015	48.034	0.001	0.001	0.000	0.000	0.000	0.000
176	A	176	GLY	0	-0.027	-0.024	51.052	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	177	PHE	0	-0.052	-0.018	46.906	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.944	-0.993	50.672	-0.031	-0.031	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.978	-0.977	53.491	-0.030	-0.030	0.000	0.000	0.000	0.000
180	A	180	TYR	0	0.004	0.015	52.590	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	SER	0	-0.037	-0.006	49.764	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	182	ILE	0	-0.044	-0.029	45.995	0.001	0.001	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.889	-0.958	46.971	-0.045	-0.045	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.054	0.002	42.822	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	185	HIS	0	-0.029	-0.009	39.875	0.001	0.001	0.000	0.000	0.000	0.000
186	A	186	SER	0	-0.011	-0.010	40.565	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	ILE	0	0.082	0.042	40.128	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	188	PRO	0	0.002	-0.016	39.088	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	189	LEU	0	0.013	0.025	35.103	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	190	THR	0	0.032	0.009	35.115	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	191	LEU	0	-0.059	-0.043	34.623	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	192	ILE	0	0.004	0.019	31.503	-0.006	-0.006	0.000	0.000	0.000	0.000
193	A	193	GLY	0	0.038	0.017	30.656	-0.008	-0.008	0.000	0.000	0.000	0.000
194	A	194	ALA	0	-0.014	-0.020	29.859	-0.008	-0.008	0.000	0.000	0.000	0.000
195	A	195	ALA	0	-0.026	-0.004	30.173	-0.007	-0.007	0.000	0.000	0.000	0.000
196	A	196	LEU	0	-0.012	-0.014	26.363	-0.011	-0.011	0.000	0.000	0.000	0.000
197	A	197	LEU	0	-0.001	0.012	25.333	-0.015	-0.015	0.000	0.000	0.000	0.000
198	A	198	TRP	0	-0.023	-0.018	25.702	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	199	PHE	0	-0.021	-0.017	21.496	-0.013	-0.013	0.000	0.000	0.000	0.000
200	A	200	GLY	0	0.062	0.018	21.480	-0.020	-0.020	0.000	0.000	0.000	0.000
201	A	201	TRP	0	-0.006	-0.024	20.782	-0.016	-0.016	0.000	0.000	0.000	0.000
202	A	202	PHE	0	-0.029	-0.014	19.932	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	203	GLY	0	0.028	0.008	16.915	-0.030	-0.030	0.000	0.000	0.000	0.000
204	A	204	PHE	0	-0.020	0.001	16.770	-0.031	-0.031	0.000	0.000	0.000	0.000
205	A	205	ASN	0	0.029	-0.011	18.526	-0.007	-0.007	0.000	0.000	0.000	0.000
206	A	206	GLY	0	0.023	0.002	17.384	-0.007	-0.007	0.000	0.000	0.000	0.000
207	A	207	GLY	0	0.022	0.011	13.638	-0.050	-0.050	0.000	0.000	0.000	0.000
208	A	208	SER	0	0.013	-0.007	13.006	-0.059	-0.059	0.000	0.000	0.000	0.000
209	A	209	ALA	0	-0.061	-0.005	13.540	0.026	0.026	0.000	0.000	0.000	0.000
210	A	210	LEU	0	-0.055	-0.038	9.301	-0.030	-0.030	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.010	-0.011	8.189	-0.308	-0.308	0.000	0.000	0.000	0.000
212	A	212	ALA	0	-0.015	-0.003	9.408	0.189	0.189	0.000	0.000	0.000	0.000
213	A	213	ASN	0	0.014	0.002	11.494	0.072	0.072	0.000	0.000	0.000	0.000
214	A	214	ASP	-1	-0.803	-0.922	13.619	-0.163	-0.163	0.000	0.000	0.000	0.000
215	A	215	VAL	0	-0.017	0.004	15.602	0.020	0.020	0.000	0.000	0.000	0.000
216	A	216	ALA	0	0.027	0.020	14.310	0.028	0.028	0.000	0.000	0.000	0.000
217	A	217	ILE	0	0.014	0.011	16.395	0.030	0.030	0.000	0.000	0.000	0.000
218	A	218	ASN	0	-0.021	-0.008	18.966	0.037	0.037	0.000	0.000	0.000	0.000
219	A	219	ALA	0	0.027	0.007	18.897	0.019	0.019	0.000	0.000	0.000	0.000
220	A	220	VAL	0	-0.014	0.009	18.971	0.020	0.020	0.000	0.000	0.000	0.000
221	A	221	VAL	0	-0.007	0.007	21.597	0.020	0.020	0.000	0.000	0.000	0.000
222	A	222	VAL	0	-0.010	0.001	23.744	0.016	0.016	0.000	0.000	0.000	0.000
223	A	223	THR	0	-0.010	-0.016	22.982	0.013	0.013	0.000	0.000	0.000	0.000
224	A	224	ASN	0	-0.039	-0.023	24.587	0.018	0.018	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.045	-0.015	27.615	0.014	0.014	0.000	0.000	0.000	0.000
226	A	226	SER	0	-0.014	-0.030	29.259	0.012	0.012	0.000	0.000	0.000	0.000
227	A	227	ALA	0	0.000	0.012	29.353	0.008	0.008	0.000	0.000	0.000	0.000
228	A	228	ALA	0	0.033	0.011	31.320	0.007	0.007	0.000	0.000	0.000	0.000
229	A	229	VAL	0	-0.034	0.003	33.721	0.007	0.007	0.000	0.000	0.000	0.000
230	A	230	ALA	0	0.021	0.020	34.360	0.006	0.006	0.000	0.000	0.000	0.000
231	A	231	GLY	0	0.024	0.007	35.469	0.004	0.004	0.000	0.000	0.000	0.000
232	A	232	PHE	0	-0.016	-0.012	37.034	0.005	0.005	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.019	-0.010	39.157	0.005	0.005	0.000	0.000	0.000	0.000
234	A	234	TRP	0	-0.005	0.009	39.342	0.004	0.004	0.000	0.000	0.000	0.000
235	A	235	MET	0	-0.051	-0.002	40.278	0.004	0.004	0.000	0.000	0.000	0.000
236	A	236	VAL	0	0.002	-0.003	43.111	0.003	0.003	0.000	0.000	0.000	0.000
237	A	237	ILE	0	-0.027	-0.002	43.208	0.003	0.003	0.000	0.000	0.000	0.000
238	A	238	GLY	0	0.019	-0.001	45.527	0.002	0.002	0.000	0.000	0.000	0.000
239	A	239	TRP	0	-0.011	-0.023	45.668	0.001	0.001	0.000	0.000	0.000	0.000
240	A	240	ILE	0	-0.065	-0.020	48.681	0.002	0.002	0.000	0.000	0.000	0.000
241	A	241	LYS	1	0.873	0.942	48.753	0.044	0.044	0.000	0.000	0.000	0.000
242	A	242	GLY	0	0.021	0.025	51.683	0.001	0.001	0.000	0.000	0.000	0.000
243	A	243	LYS	1	0.911	0.955	50.121	0.040	0.040	0.000	0.000	0.000	0.000
244	A	244	PRO	0	0.008	0.015	44.930	0.000	0.000	0.000	0.000	0.000	0.000
245	A	245	GLY	0	0.030	0.023	45.286	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	246	SER	0	0.025	-0.007	40.527	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	247	LEU	0	0.080	0.034	39.789	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	248	GLY	0	0.040	0.036	39.480	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	249	ILE	0	0.017	0.010	37.863	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	250	VAL	0	0.002	-0.003	34.975	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	251	SER	0	-0.008	-0.016	34.931	-0.005	-0.005	0.000	0.000	0.000	0.000
252	A	252	GLY	0	0.029	0.005	36.013	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	253	ALA	0	-0.019	-0.018	32.673	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	254	ILE	0	-0.008	-0.013	30.691	-0.007	-0.007	0.000	0.000	0.000	0.000
255	A	255	ALA	0	0.007	0.016	31.396	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	256	GLY	0	0.008	-0.002	32.034	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	257	LEU	0	0.004	0.015	26.509	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	258	ALA	0	0.006	0.010	27.194	-0.009	-0.009	0.000	0.000	0.000	0.000
259	A	259	ALA	0	-0.019	-0.007	28.362	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	260	ILE	0	-0.024	-0.010	25.599	0.001	0.001	0.000	0.000	0.000	0.000
261	A	261	THR	0	0.013	0.008	22.968	-0.012	-0.012	0.000	0.000	0.000	0.000
262	A	262	PRO	0	-0.030	0.023	23.095	-0.013	-0.013	0.000	0.000	0.000	0.000
263	A	263	ALA	0	0.028	-0.002	24.204	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	264	ALA	0	-0.057	-0.005	21.398	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	265	GLY	0	0.072	0.029	19.924	-0.006	-0.006	0.000	0.000	0.000	0.000
266	A	266	PHE	0	-0.014	-0.022	20.561	0.001	0.001	0.000	0.000	0.000	0.000
267	A	267	VAL	0	0.002	0.018	23.713	0.013	0.013	0.000	0.000	0.000	0.000
268	A	268	ASP	-1	-0.701	-0.837	25.673	-0.091	-0.091	0.000	0.000	0.000	0.000
269	A	269	VAL	0	0.051	0.001	28.031	0.000	0.000	0.000	0.000	0.000	0.000
270	A	270	LYS	1	0.949	0.966	29.845	0.059	0.059	0.000	0.000	0.000	0.000
271	A	271	GLY	0	0.021	0.008	31.032	0.004	0.004	0.000	0.000	0.000	0.000
272	A	272	ALA	0	0.009	-0.005	28.629	0.001	0.001	0.000	0.000	0.000	0.000
273	A	273	ILE	0	-0.018	-0.006	30.496	0.002	0.002	0.000	0.000	0.000	0.000
274	A	274	VAL	0	-0.006	0.008	34.018	0.003	0.003	0.000	0.000	0.000	0.000
275	A	275	ILE	0	0.024	0.013	29.751	0.003	0.003	0.000	0.000	0.000	0.000
276	A	276	GLY	0	0.081	0.043	33.193	0.001	0.001	0.000	0.000	0.000	0.000
277	A	277	LEU	0	-0.028	-0.028	34.076	0.003	0.003	0.000	0.000	0.000	0.000
278	A	278	VAL	0	-0.025	-0.019	36.778	0.003	0.003	0.000	0.000	0.000	0.000
279	A	279	ALA	0	0.006	0.011	34.111	0.003	0.003	0.000	0.000	0.000	0.000
280	A	280	GLY	0	0.042	0.006	36.231	0.002	0.002	0.000	0.000	0.000	0.000
281	A	281	ILE	0	0.005	0.003	38.390	0.003	0.003	0.000	0.000	0.000	0.000
282	A	282	VAL	0	-0.008	-0.009	37.967	0.002	0.002	0.000	0.000	0.000	0.000
283	A	283	CYS	0	-0.020	0.004	36.478	0.001	0.001	0.000	0.000	0.000	0.000
284	A	284	TYR	0	0.010	0.003	39.263	0.002	0.002	0.000	0.000	0.000	0.000
285	A	285	LEU	0	-0.027	-0.016	42.292	0.003	0.003	0.000	0.000	0.000	0.000
286	A	286	ALA	0	-0.021	0.000	40.743	0.003	0.003	0.000	0.000	0.000	0.000
287	A	287	MET	0	0.021	0.017	41.945	0.001	0.001	0.000	0.000	0.000	0.000
288	A	288	ASP	-1	-0.803	-0.916	43.418	-0.043	-0.043	0.000	0.000	0.000	0.000
289	A	289	PHE	0	-0.044	-0.027	45.453	0.004	0.004	0.000	0.000	0.000	0.000
290	A	290	ARG	1	0.800	0.886	42.843	0.054	0.054	0.000	0.000	0.000	0.000
291	A	291	ILE	0	0.015	0.016	45.614	0.002	0.002	0.000	0.000	0.000	0.000
292	A	292	LYS	1	0.901	0.959	47.999	0.036	0.036	0.000	0.000	0.000	0.000
293	A	293	LYS	1	0.818	0.905	48.432	0.034	0.034	0.000	0.000	0.000	0.000
294	A	294	LYS	1	0.927	0.979	50.123	0.032	0.032	0.000	0.000	0.000	0.000
295	A	295	ILE	0	0.024	0.018	44.216	0.001	0.001	0.000	0.000	0.000	0.000
296	A	296	ASP	-1	-0.711	-0.820	44.730	-0.046	-0.046	0.000	0.000	0.000	0.000
297	A	297	GLU	-1	-0.785	-0.878	38.478	-0.061	-0.061	0.000	0.000	0.000	0.000
298	A	298	SER	0	-0.061	-0.070	40.365	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	299	LEU	0	-0.017	0.008	36.781	0.001	0.001	0.000	0.000	0.000	0.000
300	A	300	ASP	-1	-0.780	-0.856	37.504	-0.060	-0.060	0.000	0.000	0.000	0.000
301	A	301	ALA	0	0.032	0.011	33.990	-0.004	-0.004	0.000	0.000	0.000	0.000
302	A	302	TRP	0	-0.046	-0.030	34.679	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	303	ALA	0	0.004	0.008	36.852	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	304	ILE	0	0.018	0.006	33.361	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	305	HIS	1	0.860	0.936	29.579	0.097	0.097	0.000	0.000	0.000	0.000
306	A	306	GLY	0	0.071	0.042	32.394	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	307	ILE	0	-0.036	-0.022	34.143	0.000	0.000	0.000	0.000	0.000	0.000
308	A	308	GLY	0	0.045	0.022	33.322	0.001	0.001	0.000	0.000	0.000	0.000
309	A	309	GLY	0	0.021	0.006	30.143	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	310	LEU	0	-0.028	0.005	30.805	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	311	TRP	0	-0.030	-0.026	33.255	0.002	0.002	0.000	0.000	0.000	0.000
312	A	312	GLY	0	0.062	0.031	30.189	0.001	0.001	0.000	0.000	0.000	0.000
313	A	313	SER	0	-0.012	-0.043	28.737	-0.005	-0.005	0.000	0.000	0.000	0.000
314	A	314	VAL	0	-0.007	0.006	29.772	0.002	0.002	0.000	0.000	0.000	0.000
315	A	315	ALA	0	-0.010	-0.007	31.422	0.002	0.002	0.000	0.000	0.000	0.000
316	A	316	VAL	0	0.022	0.026	26.229	0.001	0.001	0.000	0.000	0.000	0.000
317	A	317	GLY	0	0.015	-0.004	29.123	0.001	0.001	0.000	0.000	0.000	0.000
318	A	318	ILE	0	-0.056	-0.020	31.377	0.006	0.006	0.000	0.000	0.000	0.000
319	A	319	LEU	0	-0.015	-0.040	31.060	0.004	0.004	0.000	0.000	0.000	0.000
320	A	320	ALA	0	0.006	0.044	27.017	-0.003	-0.003	0.000	0.000	0.000	0.000
321	A	321	ASN	0	0.036	0.013	27.103	0.011	0.011	0.000	0.000	0.000	0.000
322	A	322	PRO	0	0.034	0.015	25.782	-0.009	-0.009	0.000	0.000	0.000	0.000
323	A	323	GLU	-1	-0.981	-0.985	24.779	-0.062	-0.062	0.000	0.000	0.000	0.000
324	A	324	VAL	0	-0.084	-0.027	22.575	-0.005	-0.005	0.000	0.000	0.000	0.000
325	A	325	ASN	0	-0.021	-0.023	18.325	-0.014	-0.014	0.000	0.000	0.000	0.000
326	A	326	GLY	0	0.024	0.033	21.623	-0.003	-0.003	0.000	0.000	0.000	0.000
327	A	327	TYR	0	-0.066	-0.048	20.482	0.011	0.011	0.000	0.000	0.000	0.000
328	A	328	ALA	0	0.027	0.004	25.330	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	329	GLY	0	0.019	0.004	29.018	0.002	0.002	0.000	0.000	0.000	0.000
330	A	330	LEU	0	-0.003	-0.005	31.549	0.004	0.004	0.000	0.000	0.000	0.000
331	A	331	LEU	0	-0.090	-0.047	34.949	0.004	0.004	0.000	0.000	0.000	0.000
332	A	332	PHE	0	-0.049	-0.023	31.932	0.002	0.002	0.000	0.000	0.000	0.000
333	A	333	GLY	0	0.014	0.009	33.323	0.001	0.001	0.000	0.000	0.000	0.000
334	A	334	ASN	0	-0.024	-0.006	30.318	0.009	0.009	0.000	0.000	0.000	0.000
335	A	335	PRO	0	-0.003	-0.017	33.857	-0.004	-0.004	0.000	0.000	0.000	0.000
336	A	336	GLN	0	0.017	0.000	32.697	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	337	LEU	0	0.040	0.033	27.259	0.000	0.000	0.000	0.000	0.000	0.000
338	A	338	LEU	0	0.029	0.007	31.188	-0.003	-0.003	0.000	0.000	0.000	0.000
339	A	339	VAL	0	-0.007	-0.005	33.818	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	340	SER	0	-0.004	-0.002	29.688	0.002	0.002	0.000	0.000	0.000	0.000
341	A	341	GLN	0	-0.008	-0.011	27.474	0.000	0.000	0.000	0.000	0.000	0.000
342	A	342	LEU	0	-0.017	-0.001	31.347	0.000	0.000	0.000	0.000	0.000	0.000
343	A	343	ILE	0	0.017	0.023	33.386	0.001	0.001	0.000	0.000	0.000	0.000
344	A	344	ALA	0	0.020	0.026	29.318	0.001	0.001	0.000	0.000	0.000	0.000
345	A	345	VAL	0	0.028	0.015	31.413	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	346	ALA	0	-0.035	0.001	33.133	0.001	0.001	0.000	0.000	0.000	0.000
347	A	347	SER	0	-0.023	-0.037	32.832	0.003	0.003	0.000	0.000	0.000	0.000
348	A	348	THR	0	-0.017	-0.025	29.216	0.001	0.001	0.000	0.000	0.000	0.000
349	A	349	THR	0	-0.024	-0.026	32.544	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	350	ALA	0	-0.018	-0.009	35.383	0.001	0.001	0.000	0.000	0.000	0.000
351	A	351	TYR	0	-0.006	-0.016	32.117	0.003	0.003	0.000	0.000	0.000	0.000
352	A	352	ALA	0	0.043	0.027	32.729	0.001	0.001	0.000	0.000	0.000	0.000
353	A	353	PHE	0	-0.017	0.013	34.323	0.001	0.001	0.000	0.000	0.000	0.000
354	A	354	LEU	0	0.013	-0.005	37.860	0.002	0.002	0.000	0.000	0.000	0.000
355	A	355	VAL	0	0.023	0.015	34.535	0.002	0.002	0.000	0.000	0.000	0.000
356	A	356	THR	0	0.001	-0.008	34.886	0.000	0.000	0.000	0.000	0.000	0.000
357	A	357	LEU	0	-0.012	0.002	36.679	0.001	0.001	0.000	0.000	0.000	0.000
358	A	358	ILE	0	-0.035	-0.009	39.283	0.002	0.002	0.000	0.000	0.000	0.000
359	A	359	LEU	0	-0.016	-0.010	34.003	0.001	0.001	0.000	0.000	0.000	0.000
360	A	360	ALA	0	0.012	0.004	38.305	0.001	0.001	0.000	0.000	0.000	0.000
361	A	361	LYS	1	0.942	0.964	39.897	0.031	0.031	0.000	0.000	0.000	0.000
362	A	362	ALA	0	-0.003	0.020	40.251	0.001	0.001	0.000	0.000	0.000	0.000
363	A	363	VAL	0	0.033	0.006	37.581	0.001	0.001	0.000	0.000	0.000	0.000
364	A	364	ASP	-1	-0.889	-0.935	40.979	-0.030	-0.030	0.000	0.000	0.000	0.000
365	A	365	ALA	0	-0.026	-0.018	43.902	0.001	0.001	0.000	0.000	0.000	0.000
366	A	366	ALA	0	-0.067	-0.015	42.209	0.001	0.001	0.000	0.000	0.000	0.000
367	A	367	VAL	0	-0.037	-0.034	40.639	0.001	0.001	0.000	0.000	0.000	0.000
368	A	368	GLY	0	0.035	0.050	43.967	0.000	0.000	0.000	0.000	0.000	0.000
369	A	369	LEU	0	-0.050	-0.042	39.703	-0.002	-0.002	0.000	0.000	0.000	0.000
370	A	370	ARG	1	0.771	0.866	42.302	0.033	0.033	0.000	0.000	0.000	0.000
371	A	371	VAL	0	-0.028	0.019	43.584	0.001	0.001	0.000	0.000	0.000	0.000
372	A	372	SER	0	0.005	0.000	46.033	0.001	0.001	0.000	0.000	0.000	0.000
373	A	373	SER	0	0.075	0.011	49.439	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	374	GLN	0	0.074	0.031	51.564	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	375	GLU	-1	-0.857	-0.930	46.267	-0.035	-0.035	0.000	0.000	0.000	0.000
376	A	376	GLU	-1	-0.759	-0.855	47.214	-0.038	-0.038	0.000	0.000	0.000	0.000
377	A	377	TYR	0	-0.103	-0.050	48.274	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	378	VAL	0	-0.017	-0.008	48.356	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	379	GLY	0	-0.038	-0.017	46.302	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	380	LEU	0	0.016	0.021	41.077	0.001	0.001	0.000	0.000	0.000	0.000
381	A	381	ASP	-1	-0.802	-0.890	41.101	-0.053	-0.053	0.000	0.000	0.000	0.000
382	A	382	LEU	0	0.023	0.006	42.396	0.000	0.000	0.000	0.000	0.000	0.000
383	A	383	SER	0	-0.051	-0.048	45.155	0.000	0.000	0.000	0.000	0.000	0.000
384	A	384	GLN	0	-0.008	-0.008	40.319	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	385	HIS	0	0.001	0.014	36.336	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	386	GLU	-1	-0.942	-0.947	40.604	-0.035	-0.035	0.000	0.000	0.000	0.000
387	A	387	GLU	-1	-0.946	-0.981	38.391	-0.056	-0.056	0.000	0.000	0.000	0.000
388	A	388	VAL	0	-0.031	-0.035	42.693	0.001	0.001	0.000	0.000	0.000	0.000
389	A	389	ALA	0	-0.020	0.004	41.054	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	390	TYR	0	-0.045	-0.049	40.430	-0.002	-0.002	0.000	0.000	0.000	0.000
391	A	391	THR	0	0.020	0.020	44.296	0.003	0.003	0.000	0.000	0.000	0.000

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