FMO DATABASE

FMODB ID: VQR31

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6335363.633764
FMO2-HF: Nuclear repulsion	6192580.069451
FMO2-HF: Total energy	-142783.564313
FMO2-MP2: Total energy	-143202.409146

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.
-16.129	-9.54	2.369	-3.118	-5.838	-0.027

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.017 / q_NPA : -0.005

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	-0.860	-0.938	3.856	-4.166	-2.679	-0.001	-0.471	-1.015	0.002
4	A	4	GLY	0	0.004	0.008	5.026	0.217	0.361	-0.001	-0.006	-0.137	0.000
5	A	5	ASN	0	0.038	0.018	4.556	0.876	1.069	-0.001	-0.017	-0.174	0.000
6	A	6	VAL	0	0.017	0.011	2.436	-0.553	0.477	0.985	-0.403	-1.612	-0.001
7	A	7	ALA	0	0.003	-0.001	5.535	0.361	0.361	0.000	0.000	0.000	0.000
8	A	8	TRP	0	-0.019	-0.005	8.917	0.182	0.182	0.000	0.000	0.000	0.000
9	A	9	ILE	0	0.038	0.037	7.881	0.129	0.129	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.000	0.017	7.332	0.125	0.125	0.000	0.000	0.000	0.000
11	A	11	ALA	0	-0.017	-0.006	10.900	0.043	0.043	0.000	0.000	0.000	0.000
12	A	12	SER	0	-0.003	-0.020	12.917	0.042	0.042	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.020	-0.018	12.174	0.041	0.041	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.020	-0.007	14.815	0.019	0.019	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.050	-0.011	17.123	0.011	0.011	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.034	0.010	17.776	0.011	0.011	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.027	-0.013	18.801	0.008	0.008	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.013	-0.003	20.637	0.006	0.006	0.000	0.000	0.000	0.000
19	A	19	MET	0	-0.044	0.002	22.635	0.000	0.000	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.019	0.002	23.158	0.004	0.004	0.000	0.000	0.000	0.000
21	A	21	PRO	0	-0.011	0.000	25.333	0.002	0.002	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.023	0.017	27.261	0.000	0.000	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.001	-0.005	27.852	0.000	0.000	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.022	0.021	30.387	0.002	0.002	0.000	0.000	0.000	0.000
25	A	25	PHE	0	-0.006	-0.019	29.647	0.001	0.001	0.000	0.000	0.000	0.000
26	A	26	PHE	0	-0.005	0.000	32.377	0.000	0.000	0.000	0.000	0.000	0.000
27	A	27	TYR	0	-0.028	-0.033	33.334	0.000	0.000	0.000	0.000	0.000	0.000
28	A	28	ALA	0	0.014	0.004	36.191	0.001	0.001	0.000	0.000	0.000	0.000
29	A	29	GLY	0	-0.005	-0.010	37.936	0.001	0.001	0.000	0.000	0.000	0.000
30	A	30	MET	0	-0.051	-0.027	37.494	0.001	0.001	0.000	0.000	0.000	0.000
31	A	31	VAL	0	-0.010	0.021	40.706	0.001	0.001	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.882	0.910	43.109	0.013	0.013	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.918	0.927	44.930	0.013	0.013	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.786	0.904	45.069	0.010	0.010	0.000	0.000	0.000	0.000
35	A	35	ASN	0	0.000	-0.004	42.972	0.002	0.002	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.030	0.024	40.606	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	37	VAL	0	0.013	0.005	38.091	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	38	ASN	0	-0.026	-0.030	37.354	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	39	MET	0	-0.050	-0.013	35.905	0.000	0.000	0.000	0.000	0.000	0.000
40	A	40	ILE	0	0.016	0.016	32.958	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.044	0.032	32.879	0.000	0.000	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.018	0.006	32.769	0.002	0.002	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.057	-0.015	29.845	0.001	0.001	0.000	0.000	0.000	0.000
44	A	44	PHE	0	0.043	0.009	27.445	0.001	0.001	0.000	0.000	0.000	0.000
45	A	45	ILE	0	0.006	0.004	28.156	0.004	0.004	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.002	-0.021	28.426	0.003	0.003	0.000	0.000	0.000	0.000
47	A	47	LEU	0	0.003	0.016	21.717	0.003	0.003	0.000	0.000	0.000	0.000
48	A	48	ILE	0	0.003	0.004	24.473	0.007	0.007	0.000	0.000	0.000	0.000
49	A	49	ILE	0	0.006	-0.006	25.442	0.007	0.007	0.000	0.000	0.000	0.000
50	A	50	THR	0	0.000	-0.016	22.617	0.004	0.004	0.000	0.000	0.000	0.000
51	A	51	VAL	0	0.001	-0.012	19.920	0.008	0.008	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.019	-0.007	21.409	0.013	0.013	0.000	0.000	0.000	0.000
53	A	53	LEU	0	0.012	0.006	23.475	0.007	0.007	0.000	0.000	0.000	0.000
54	A	54	TRP	0	-0.021	-0.006	16.484	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	55	ILE	0	0.031	0.017	16.943	0.012	0.012	0.000	0.000	0.000	0.000
56	A	56	PHE	0	-0.030	-0.007	19.735	0.006	0.006	0.000	0.000	0.000	0.000
57	A	57	TYR	0	-0.015	-0.039	22.340	0.004	0.004	0.000	0.000	0.000	0.000
58	A	58	GLY	0	-0.010	0.004	22.319	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	59	TYR	0	0.059	0.034	13.006	-0.022	-0.022	0.000	0.000	0.000	0.000
60	A	60	SER	0	-0.005	-0.022	18.911	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	61	VAL	0	-0.001	0.002	20.312	-0.010	-0.010	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.000	-0.001	20.002	-0.012	-0.012	0.000	0.000	0.000	0.000
63	A	63	PHE	0	-0.011	-0.027	16.277	-0.014	-0.014	0.000	0.000	0.000	0.000
64	A	64	GLY	0	-0.004	0.020	17.508	0.002	0.002	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.054	-0.048	19.638	-0.015	-0.015	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.775	-0.873	21.435	-0.025	-0.025	0.000	0.000	0.000	0.000
67	A	67	ILE	0	-0.025	0.000	23.766	0.003	0.003	0.000	0.000	0.000	0.000
68	A	68	SER	0	-0.001	-0.017	27.473	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	69	GLY	0	0.027	0.032	26.591	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	70	ILE	0	-0.016	-0.015	27.007	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	71	ILE	0	0.005	-0.001	26.134	0.000	0.000	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.045	0.042	22.768	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.015	-0.004	23.496	0.004	0.004	0.000	0.000	0.000	0.000
74	A	74	LEU	0	0.020	0.010	22.896	0.005	0.005	0.000	0.000	0.000	0.000
75	A	75	ASN	0	-0.009	0.010	18.552	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	76	TYR	0	0.029	0.012	14.302	0.021	0.021	0.000	0.000	0.000	0.000
77	A	77	ALA	0	-0.003	-0.007	18.600	0.010	0.010	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.047	-0.027	20.309	0.009	0.009	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.004	0.006	14.076	0.018	0.018	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.019	0.004	15.529	0.046	0.046	0.000	0.000	0.000	0.000
81	A	81	GLY	0	-0.006	-0.019	15.275	-0.011	-0.011	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.005	0.009	11.054	0.032	0.032	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.944	0.955	8.890	-0.337	-0.337	0.000	0.000	0.000	0.000
84	A	84	GLY	0	0.034	0.021	4.770	-0.224	-0.104	0.002	-0.036	-0.086	0.000
85	A	85	GLU	-1	-0.867	-0.950	2.435	-11.611	-7.987	1.384	-2.158	-2.850	-0.028
86	A	86	ASP	-1	-0.872	-0.922	5.134	-0.412	-0.421	0.001	-0.027	0.036	0.000
87	A	87	LEU	0	-0.047	-0.026	7.998	-0.173	-0.173	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.020	0.002	5.494	-0.139	-0.139	0.000	0.000	0.000	0.000
89	A	89	PHE	0	0.038	0.015	8.540	-0.221	-0.221	0.000	0.000	0.000	0.000
90	A	90	MET	0	-0.038	0.004	10.580	-0.083	-0.083	0.000	0.000	0.000	0.000
91	A	91	MET	0	0.024	-0.009	11.958	-0.070	-0.070	0.000	0.000	0.000	0.000
92	A	92	TYR	0	-0.007	-0.025	11.825	-0.051	-0.051	0.000	0.000	0.000	0.000
93	A	93	GLN	0	0.034	0.001	13.806	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	94	MET	0	-0.067	-0.006	16.350	-0.012	-0.012	0.000	0.000	0.000	0.000
95	A	95	MET	0	-0.018	-0.003	16.905	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	96	PHE	0	0.033	0.023	16.221	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	97	ALA	0	0.008	0.031	20.764	0.000	0.000	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.000	-0.005	22.441	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	99	VAL	0	0.018	0.005	22.910	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	100	THR	0	-0.055	-0.037	24.460	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	101	ILE	0	-0.037	-0.016	26.888	0.000	0.000	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.044	0.029	28.122	0.000	0.000	0.000	0.000	0.000	0.000
103	A	103	ILE	0	-0.031	-0.002	27.511	0.000	0.000	0.000	0.000	0.000	0.000
104	A	104	LEU	0	0.025	0.018	31.000	0.000	0.000	0.000	0.000	0.000	0.000
105	A	105	THR	0	-0.054	-0.045	32.857	0.001	0.001	0.000	0.000	0.000	0.000
106	A	106	SER	0	-0.009	-0.033	35.225	0.001	0.001	0.000	0.000	0.000	0.000
107	A	107	ALA	0	-0.014	-0.006	37.326	0.001	0.001	0.000	0.000	0.000	0.000
108	A	108	ILE	0	-0.028	-0.013	36.678	0.001	0.001	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.038	0.029	39.606	0.001	0.001	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.755	-0.856	40.872	-0.014	-0.014	0.000	0.000	0.000	0.000
111	A	111	ARG	1	0.811	0.898	43.101	0.014	0.014	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.057	0.033	40.643	0.001	0.001	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.852	0.937	42.168	0.002	0.002	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.048	0.016	36.538	0.000	0.000	0.000	0.000	0.000	0.000
115	A	115	SER	0	-0.002	-0.002	37.320	0.000	0.000	0.000	0.000	0.000	0.000
116	A	116	SER	0	0.011	-0.012	37.969	0.001	0.001	0.000	0.000	0.000	0.000
117	A	117	PHE	0	0.021	0.011	32.363	0.000	0.000	0.000	0.000	0.000	0.000
118	A	118	ILE	0	0.001	0.017	32.677	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.005	0.004	33.479	0.001	0.001	0.000	0.000	0.000	0.000
120	A	120	LEU	0	0.013	0.006	34.965	0.000	0.000	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.003	-0.014	30.909	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.020	0.007	29.980	0.000	0.000	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.019	0.006	30.453	0.001	0.001	0.000	0.000	0.000	0.000
124	A	124	TRP	0	-0.004	-0.017	28.177	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	125	LEU	0	0.003	-0.003	24.373	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	126	THR	0	-0.021	-0.014	27.354	0.001	0.001	0.000	0.000	0.000	0.000
127	A	127	PHE	0	-0.003	-0.004	28.882	0.000	0.000	0.000	0.000	0.000	0.000
128	A	128	VAL	0	-0.020	-0.001	30.217	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	129	TYR	0	-0.006	0.008	21.820	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.046	0.024	24.064	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	131	PRO	0	-0.009	-0.003	24.595	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	132	PHE	0	-0.006	0.000	26.017	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	133	ALA	0	0.049	0.026	20.901	-0.008	-0.008	0.000	0.000	0.000	0.000
134	A	134	HIS	1	0.821	0.906	21.480	0.013	0.013	0.000	0.000	0.000	0.000
135	A	135	TRP	0	-0.108	-0.057	22.909	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.011	-0.008	23.025	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	137	TRP	0	-0.012	-0.014	17.738	-0.010	-0.010	0.000	0.000	0.000	0.000
138	A	138	GLY	0	-0.021	0.002	18.165	-0.013	-0.013	0.000	0.000	0.000	0.000
139	A	139	GLY	0	-0.029	-0.013	19.599	0.009	0.009	0.000	0.000	0.000	0.000
140	A	140	GLY	0	0.012	0.001	20.899	0.008	0.008	0.000	0.000	0.000	0.000
141	A	141	TRP	0	-0.027	-0.045	24.495	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	142	LEU	0	-0.015	0.005	26.809	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.058	0.033	22.471	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.799	0.901	23.896	0.039	0.039	0.000	0.000	0.000	0.000
145	A	145	LEU	0	-0.057	-0.004	26.297	0.003	0.003	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.010	0.011	25.888	0.003	0.003	0.000	0.000	0.000	0.000
147	A	147	ALA	0	-0.031	-0.011	26.789	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	148	LEU	0	-0.016	-0.012	22.177	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.731	-0.867	22.428	-0.076	-0.076	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.011	0.007	16.903	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	151	ALA	0	0.034	0.021	18.471	-0.018	-0.018	0.000	0.000	0.000	0.000
152	A	152	GLY	0	0.031	0.009	20.094	0.009	0.009	0.000	0.000	0.000	0.000
153	A	153	GLY	0	-0.043	-0.023	23.133	0.009	0.009	0.000	0.000	0.000	0.000
154	A	154	MET	0	-0.009	-0.014	26.084	0.010	0.010	0.000	0.000	0.000	0.000
155	A	155	VAL	0	0.002	0.000	22.298	0.007	0.007	0.000	0.000	0.000	0.000
156	A	156	VAL	0	-0.015	0.020	22.822	0.007	0.007	0.000	0.000	0.000	0.000
157	A	157	HIS	0	0.039	0.045	24.830	0.012	0.012	0.000	0.000	0.000	0.000
158	A	158	ILE	0	0.006	0.014	28.850	0.004	0.004	0.000	0.000	0.000	0.000
159	A	159	SER	0	-0.027	-0.029	27.452	0.005	0.005	0.000	0.000	0.000	0.000
160	A	160	SER	0	0.035	-0.012	29.421	0.004	0.004	0.000	0.000	0.000	0.000
161	A	161	GLY	0	0.047	0.026	31.415	0.003	0.003	0.000	0.000	0.000	0.000
162	A	162	PHE	0	-0.035	-0.039	34.152	0.003	0.003	0.000	0.000	0.000	0.000
163	A	163	ALA	0	0.029	0.025	33.732	0.002	0.002	0.000	0.000	0.000	0.000
164	A	164	ALA	0	0.019	0.000	35.418	0.002	0.002	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.012	-0.013	37.123	0.002	0.002	0.000	0.000	0.000	0.000
166	A	166	ALA	0	0.004	0.009	38.935	0.001	0.001	0.000	0.000	0.000	0.000
167	A	167	VAL	0	0.024	0.012	37.446	0.002	0.002	0.000	0.000	0.000	0.000
168	A	168	ALA	0	0.007	0.017	40.534	0.001	0.001	0.000	0.000	0.000	0.000
169	A	169	MET	0	-0.102	-0.051	42.804	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	THR	0	-0.068	-0.035	43.145	0.001	0.001	0.000	0.000	0.000	0.000
171	A	171	ILE	0	-0.019	-0.001	42.747	0.001	0.001	0.000	0.000	0.000	0.000
172	A	172	GLY	0	0.013	0.022	45.494	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	LYS	1	0.805	0.885	46.787	0.012	0.012	0.000	0.000	0.000	0.000
174	A	174	ARG	1	0.831	0.902	44.966	0.016	0.016	0.000	0.000	0.000	0.000
175	A	175	ALA	0	0.007	-0.011	49.056	0.000	0.000	0.000	0.000	0.000	0.000
176	A	176	GLY	0	0.038	0.010	52.004	0.000	0.000	0.000	0.000	0.000	0.000
177	A	177	PHE	0	-0.029	-0.011	47.102	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.845	-0.929	51.364	-0.013	-0.013	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-1.020	-0.986	54.072	-0.010	-0.010	0.000	0.000	0.000	0.000
180	A	180	TYR	0	-0.049	-0.065	53.191	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	SER	0	-0.051	-0.024	50.517	0.000	0.000	0.000	0.000	0.000	0.000
182	A	182	ILE	0	-0.059	-0.040	46.799	0.001	0.001	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.799	-0.868	47.066	-0.018	-0.018	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.027	0.003	43.584	0.000	0.000	0.000	0.000	0.000	0.000
185	A	185	HIS	0	-0.040	-0.014	41.242	0.000	0.000	0.000	0.000	0.000	0.000
186	A	186	SER	0	-0.001	-0.007	41.537	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	ILE	0	0.070	0.037	40.760	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	188	PRO	0	0.005	-0.011	39.538	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	189	LEU	0	0.013	0.024	35.931	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	190	THR	0	0.025	0.006	35.663	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	191	LEU	0	-0.051	-0.031	35.020	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	192	ILE	0	0.003	0.006	32.486	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	193	GLY	0	0.039	0.017	31.332	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	194	ALA	0	-0.012	-0.015	30.255	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	195	ALA	0	-0.029	-0.008	30.027	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	196	LEU	0	-0.004	-0.007	26.902	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	197	LEU	0	-0.006	0.001	25.636	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	198	TRP	0	-0.027	-0.029	25.413	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	199	PHE	0	-0.019	-0.018	22.088	-0.009	-0.009	0.000	0.000	0.000	0.000
200	A	200	GLY	0	0.056	0.019	21.485	-0.012	-0.012	0.000	0.000	0.000	0.000
201	A	201	TRP	0	0.002	-0.026	20.540	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	202	PHE	0	-0.045	-0.020	19.704	-0.010	-0.010	0.000	0.000	0.000	0.000
203	A	203	GLY	0	0.022	0.014	16.510	-0.023	-0.023	0.000	0.000	0.000	0.000
204	A	204	PHE	0	0.004	-0.006	16.547	-0.015	-0.015	0.000	0.000	0.000	0.000
205	A	205	ASN	0	0.023	-0.017	18.350	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	206	GLY	0	0.031	0.011	16.867	-0.016	-0.016	0.000	0.000	0.000	0.000
207	A	207	GLY	0	0.047	0.026	12.949	-0.048	-0.048	0.000	0.000	0.000	0.000
208	A	208	SER	0	-0.009	-0.006	12.435	-0.056	-0.056	0.000	0.000	0.000	0.000
209	A	209	ALA	0	-0.031	0.004	13.591	0.005	0.005	0.000	0.000	0.000	0.000
210	A	210	LEU	0	-0.036	-0.026	9.022	-0.056	-0.056	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.025	-0.014	7.857	-0.298	-0.298	0.000	0.000	0.000	0.000
212	A	212	ALA	0	-0.010	-0.008	9.127	0.193	0.193	0.000	0.000	0.000	0.000
213	A	213	ASN	0	0.004	0.006	11.198	0.091	0.091	0.000	0.000	0.000	0.000
214	A	214	ASP	-1	-0.825	-0.927	13.703	-0.158	-0.158	0.000	0.000	0.000	0.000
215	A	215	VAL	0	0.007	0.017	15.878	0.023	0.023	0.000	0.000	0.000	0.000
216	A	216	ALA	0	0.014	0.012	14.013	0.024	0.024	0.000	0.000	0.000	0.000
217	A	217	ILE	0	-0.009	-0.005	16.180	0.032	0.032	0.000	0.000	0.000	0.000
218	A	218	ASN	0	-0.043	-0.030	18.879	0.030	0.030	0.000	0.000	0.000	0.000
219	A	219	ALA	0	0.024	0.019	18.563	0.018	0.018	0.000	0.000	0.000	0.000
220	A	220	VAL	0	0.004	0.017	18.666	0.020	0.020	0.000	0.000	0.000	0.000
221	A	221	VAL	0	0.018	0.018	21.353	0.017	0.017	0.000	0.000	0.000	0.000
222	A	222	VAL	0	0.001	0.010	23.592	0.014	0.014	0.000	0.000	0.000	0.000
223	A	223	THR	0	-0.010	-0.017	22.711	0.011	0.011	0.000	0.000	0.000	0.000
224	A	224	ASN	0	-0.016	-0.013	24.236	0.016	0.016	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.040	-0.022	27.395	0.009	0.009	0.000	0.000	0.000	0.000
226	A	226	SER	0	-0.028	-0.029	28.871	0.008	0.008	0.000	0.000	0.000	0.000
227	A	227	ALA	0	0.001	0.008	28.919	0.006	0.006	0.000	0.000	0.000	0.000
228	A	228	ALA	0	0.024	0.006	30.911	0.005	0.005	0.000	0.000	0.000	0.000
229	A	229	VAL	0	-0.022	-0.005	33.330	0.005	0.005	0.000	0.000	0.000	0.000
230	A	230	ALA	0	0.019	0.025	33.868	0.004	0.004	0.000	0.000	0.000	0.000
231	A	231	GLY	0	0.021	0.006	34.961	0.003	0.003	0.000	0.000	0.000	0.000
232	A	232	PHE	0	-0.017	-0.012	36.558	0.003	0.003	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.007	0.002	38.743	0.003	0.003	0.000	0.000	0.000	0.000
234	A	234	TRP	0	-0.003	0.017	38.873	0.003	0.003	0.000	0.000	0.000	0.000
235	A	235	MET	0	-0.056	-0.007	39.750	0.003	0.003	0.000	0.000	0.000	0.000
236	A	236	VAL	0	0.006	0.001	42.558	0.002	0.002	0.000	0.000	0.000	0.000
237	A	237	ILE	0	-0.013	-0.005	42.752	0.002	0.002	0.000	0.000	0.000	0.000
238	A	238	GLY	0	0.010	0.001	44.933	0.002	0.002	0.000	0.000	0.000	0.000
239	A	239	TRP	0	-0.010	-0.032	44.827	0.001	0.001	0.000	0.000	0.000	0.000
240	A	240	ILE	0	-0.044	-0.014	48.078	0.001	0.001	0.000	0.000	0.000	0.000
241	A	241	LYS	1	0.775	0.882	48.347	0.023	0.023	0.000	0.000	0.000	0.000
242	A	242	GLY	0	0.030	0.036	51.127	0.001	0.001	0.000	0.000	0.000	0.000
243	A	243	LYS	1	0.869	0.913	49.451	0.021	0.021	0.000	0.000	0.000	0.000
244	A	244	PRO	0	0.013	0.035	44.343	0.000	0.000	0.000	0.000	0.000	0.000
245	A	245	GLY	0	0.030	0.012	44.696	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	246	SER	0	0.020	-0.001	40.450	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	247	LEU	0	0.068	0.026	39.541	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	248	GLY	0	0.027	0.028	39.148	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.026	-0.007	37.388	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	250	VAL	0	0.012	-0.001	34.640	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	251	SER	0	-0.010	-0.010	34.401	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	252	GLY	0	0.032	-0.001	35.284	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	253	ALA	0	-0.007	-0.005	32.181	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	254	ILE	0	-0.001	-0.007	30.167	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	255	ALA	0	0.007	0.013	30.801	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	256	GLY	0	0.011	-0.005	31.664	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	257	LEU	0	-0.008	0.011	25.950	-0.005	-0.005	0.000	0.000	0.000	0.000
258	A	258	ALA	0	-0.008	0.017	26.882	-0.006	-0.006	0.000	0.000	0.000	0.000
259	A	259	ALA	0	-0.029	-0.012	28.119	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	260	ILE	0	-0.015	-0.004	25.495	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	261	THR	0	-0.006	-0.016	22.680	-0.009	-0.009	0.000	0.000	0.000	0.000
262	A	262	PRO	0	-0.058	-0.010	22.757	-0.011	-0.011	0.000	0.000	0.000	0.000
263	A	263	ALA	0	0.037	0.002	23.953	-0.005	-0.005	0.000	0.000	0.000	0.000
264	A	264	ALA	0	-0.027	-0.004	21.437	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	265	GLY	0	0.068	0.029	19.547	-0.005	-0.005	0.000	0.000	0.000	0.000
266	A	266	PHE	0	-0.030	-0.020	20.458	-0.006	-0.006	0.000	0.000	0.000	0.000
267	A	267	VAL	0	0.007	0.019	23.534	0.011	0.011	0.000	0.000	0.000	0.000
268	A	268	ASP	-1	-0.712	-0.841	25.431	-0.076	-0.076	0.000	0.000	0.000	0.000
269	A	269	VAL	0	0.038	-0.002	27.663	0.002	0.002	0.000	0.000	0.000	0.000
270	A	270	LYS	1	0.941	0.966	29.525	0.051	0.051	0.000	0.000	0.000	0.000
271	A	271	GLY	0	0.040	0.020	30.658	0.004	0.004	0.000	0.000	0.000	0.000
272	A	272	ALA	0	0.022	0.006	28.453	0.002	0.002	0.000	0.000	0.000	0.000
273	A	273	ILE	0	-0.022	-0.005	30.194	0.003	0.003	0.000	0.000	0.000	0.000
274	A	274	VAL	0	-0.025	-0.007	33.761	0.003	0.003	0.000	0.000	0.000	0.000
275	A	275	ILE	0	0.021	0.009	29.323	0.003	0.003	0.000	0.000	0.000	0.000
276	A	276	GLY	0	0.080	0.044	32.702	0.002	0.002	0.000	0.000	0.000	0.000
277	A	277	LEU	0	-0.024	-0.021	33.563	0.003	0.003	0.000	0.000	0.000	0.000
278	A	278	VAL	0	-0.002	-0.005	36.534	0.003	0.003	0.000	0.000	0.000	0.000
279	A	279	ALA	0	0.007	0.010	33.659	0.002	0.002	0.000	0.000	0.000	0.000
280	A	280	GLY	0	0.037	0.008	35.724	0.002	0.002	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.002	0.000	37.939	0.002	0.002	0.000	0.000	0.000	0.000
282	A	282	VAL	0	-0.012	-0.016	37.421	0.002	0.002	0.000	0.000	0.000	0.000
283	A	283	CYS	0	-0.018	0.005	36.015	0.001	0.001	0.000	0.000	0.000	0.000
284	A	284	TYR	0	-0.028	-0.024	38.693	0.002	0.002	0.000	0.000	0.000	0.000
285	A	285	LEU	0	-0.009	-0.016	41.794	0.002	0.002	0.000	0.000	0.000	0.000
286	A	286	ALA	0	-0.016	0.004	40.258	0.002	0.002	0.000	0.000	0.000	0.000
287	A	287	MET	0	0.036	0.031	41.396	0.001	0.001	0.000	0.000	0.000	0.000
288	A	288	ASP	-1	-0.735	-0.851	43.006	-0.021	-0.021	0.000	0.000	0.000	0.000
289	A	289	PHE	0	-0.077	-0.036	45.059	0.002	0.002	0.000	0.000	0.000	0.000
290	A	290	ARG	1	0.759	0.842	42.553	0.023	0.023	0.000	0.000	0.000	0.000
291	A	291	ILE	0	0.032	0.025	45.320	0.001	0.001	0.000	0.000	0.000	0.000
292	A	292	LYS	1	0.939	0.973	47.974	0.019	0.019	0.000	0.000	0.000	0.000
293	A	293	LYS	1	0.877	0.931	48.192	0.016	0.016	0.000	0.000	0.000	0.000
294	A	294	LYS	1	0.904	0.968	50.112	0.014	0.014	0.000	0.000	0.000	0.000
295	A	295	ILE	0	0.030	0.013	44.525	0.001	0.001	0.000	0.000	0.000	0.000
296	A	296	ASP	-1	-0.704	-0.806	45.526	-0.016	-0.016	0.000	0.000	0.000	0.000
297	A	297	GLU	-1	-0.776	-0.866	38.571	-0.023	-0.023	0.000	0.000	0.000	0.000
298	A	298	SER	0	-0.041	-0.034	41.497	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	299	LEU	0	-0.012	0.007	38.078	0.000	0.000	0.000	0.000	0.000	0.000
300	A	300	ASP	-1	-0.806	-0.866	37.731	-0.027	-0.027	0.000	0.000	0.000	0.000
301	A	301	ALA	0	0.055	0.034	34.289	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	302	TRP	0	-0.047	-0.039	34.675	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	303	ALA	0	-0.003	0.004	36.646	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	304	ILE	0	0.013	0.000	33.061	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	305	HIS	1	0.856	0.916	29.199	0.041	0.041	0.000	0.000	0.000	0.000
306	A	306	GLY	0	0.065	0.033	31.965	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	307	ILE	0	-0.027	-0.018	33.871	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	308	GLY	0	0.037	0.020	33.040	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	309	GLY	0	0.040	0.018	29.858	-0.004	-0.004	0.000	0.000	0.000	0.000
310	A	310	LEU	0	-0.031	-0.001	30.692	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	311	TRP	0	-0.037	-0.031	33.212	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	312	GLY	0	0.057	0.023	30.028	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	313	SER	0	-0.015	-0.033	28.490	-0.006	-0.006	0.000	0.000	0.000	0.000
314	A	314	VAL	0	0.004	0.001	29.498	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	315	ALA	0	-0.007	0.003	31.215	0.000	0.000	0.000	0.000	0.000	0.000
316	A	316	VAL	0	0.026	0.021	25.976	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	317	GLY	0	0.040	0.015	28.877	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	318	ILE	0	-0.078	-0.033	31.399	0.004	0.004	0.000	0.000	0.000	0.000
319	A	319	LEU	0	-0.022	-0.035	31.005	0.003	0.003	0.000	0.000	0.000	0.000
320	A	320	ALA	0	-0.008	0.021	26.616	-0.003	-0.003	0.000	0.000	0.000	0.000
321	A	321	ASN	0	0.018	-0.006	26.709	0.008	0.008	0.000	0.000	0.000	0.000
322	A	322	PRO	0	0.015	0.006	25.430	-0.008	-0.008	0.000	0.000	0.000	0.000
323	A	323	GLU	-1	-0.973	-0.987	24.549	-0.064	-0.064	0.000	0.000	0.000	0.000
324	A	324	VAL	0	-0.071	-0.019	22.338	-0.004	-0.004	0.000	0.000	0.000	0.000
325	A	325	ASN	0	-0.035	-0.035	18.090	-0.021	-0.021	0.000	0.000	0.000	0.000
326	A	326	GLY	0	0.025	0.037	21.173	-0.005	-0.005	0.000	0.000	0.000	0.000
327	A	327	TYR	0	-0.050	-0.042	19.976	0.009	0.009	0.000	0.000	0.000	0.000
328	A	328	ALA	0	0.024	0.014	24.812	0.001	0.001	0.000	0.000	0.000	0.000
329	A	329	GLY	0	0.048	0.023	28.547	0.000	0.000	0.000	0.000	0.000	0.000
330	A	330	LEU	0	-0.014	-0.012	31.316	0.003	0.003	0.000	0.000	0.000	0.000
331	A	331	LEU	0	-0.074	-0.040	34.834	0.003	0.003	0.000	0.000	0.000	0.000
332	A	332	PHE	0	-0.029	-0.008	31.263	0.001	0.001	0.000	0.000	0.000	0.000
333	A	333	GLY	0	0.008	0.013	32.774	0.000	0.000	0.000	0.000	0.000	0.000
334	A	334	ASN	0	-0.064	-0.046	29.789	0.006	0.006	0.000	0.000	0.000	0.000
335	A	335	PRO	0	0.022	-0.004	33.261	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	336	GLN	0	0.015	0.008	32.523	0.001	0.001	0.000	0.000	0.000	0.000
337	A	337	LEU	0	0.045	0.042	27.351	0.000	0.000	0.000	0.000	0.000	0.000
338	A	338	LEU	0	0.026	0.005	30.973	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	339	VAL	0	-0.031	-0.006	33.787	0.001	0.001	0.000	0.000	0.000	0.000
340	A	340	SER	0	-0.010	-0.020	29.820	0.003	0.003	0.000	0.000	0.000	0.000
341	A	341	GLN	0	0.004	-0.012	27.157	0.000	0.000	0.000	0.000	0.000	0.000
342	A	342	LEU	0	-0.035	-0.014	31.220	0.002	0.002	0.000	0.000	0.000	0.000
343	A	343	ILE	0	0.008	0.012	33.191	0.002	0.002	0.000	0.000	0.000	0.000
344	A	344	ALA	0	0.037	0.030	29.137	0.003	0.003	0.000	0.000	0.000	0.000
345	A	345	VAL	0	0.034	0.024	31.151	0.002	0.002	0.000	0.000	0.000	0.000
346	A	346	ALA	0	-0.030	0.006	32.717	0.003	0.003	0.000	0.000	0.000	0.000
347	A	347	SER	0	-0.021	-0.027	32.819	0.003	0.003	0.000	0.000	0.000	0.000
348	A	348	THR	0	-0.020	-0.029	28.963	0.002	0.002	0.000	0.000	0.000	0.000
349	A	349	THR	0	-0.024	-0.028	32.313	0.002	0.002	0.000	0.000	0.000	0.000
350	A	350	ALA	0	-0.016	-0.007	35.146	0.002	0.002	0.000	0.000	0.000	0.000
351	A	351	TYR	0	-0.010	-0.023	32.716	0.002	0.002	0.000	0.000	0.000	0.000
352	A	352	ALA	0	0.030	0.018	32.708	0.002	0.002	0.000	0.000	0.000	0.000
353	A	353	PHE	0	-0.022	0.012	34.474	0.002	0.002	0.000	0.000	0.000	0.000
354	A	354	LEU	0	0.008	-0.004	38.153	0.002	0.002	0.000	0.000	0.000	0.000
355	A	355	VAL	0	0.009	0.006	35.194	0.002	0.002	0.000	0.000	0.000	0.000
356	A	356	THR	0	0.011	-0.004	35.502	0.002	0.002	0.000	0.000	0.000	0.000
357	A	357	LEU	0	-0.010	0.001	37.391	0.001	0.001	0.000	0.000	0.000	0.000
358	A	358	ILE	0	-0.027	-0.008	40.192	0.001	0.001	0.000	0.000	0.000	0.000
359	A	359	LEU	0	-0.004	-0.001	34.839	0.001	0.001	0.000	0.000	0.000	0.000
360	A	360	ALA	0	0.016	0.004	39.105	0.001	0.001	0.000	0.000	0.000	0.000
361	A	361	LYS	1	0.944	0.959	40.679	0.009	0.009	0.000	0.000	0.000	0.000
362	A	362	ALA	0	-0.007	0.018	41.066	0.001	0.001	0.000	0.000	0.000	0.000
363	A	363	VAL	0	0.000	-0.009	38.458	0.001	0.001	0.000	0.000	0.000	0.000
364	A	364	ASP	-1	-0.906	-0.954	41.878	-0.005	-0.005	0.000	0.000	0.000	0.000
365	A	365	ALA	0	-0.013	-0.010	45.012	0.000	0.000	0.000	0.000	0.000	0.000
366	A	366	ALA	0	-0.045	-0.002	43.272	0.001	0.001	0.000	0.000	0.000	0.000
367	A	367	VAL	0	-0.027	-0.020	41.966	0.001	0.001	0.000	0.000	0.000	0.000
368	A	368	GLY	0	0.026	0.047	45.346	0.000	0.000	0.000	0.000	0.000	0.000
369	A	369	LEU	0	-0.029	-0.038	40.657	0.000	0.000	0.000	0.000	0.000	0.000
370	A	370	ARG	1	0.777	0.852	43.594	0.009	0.009	0.000	0.000	0.000	0.000
371	A	371	VAL	0	-0.030	-0.002	45.059	0.001	0.001	0.000	0.000	0.000	0.000
372	A	372	SER	0	-0.042	-0.053	47.412	0.000	0.000	0.000	0.000	0.000	0.000
373	A	373	SER	0	0.041	-0.006	50.963	0.000	0.000	0.000	0.000	0.000	0.000
374	A	374	GLN	0	0.047	0.018	53.127	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	375	GLU	-1	-0.780	-0.853	47.400	-0.004	-0.004	0.000	0.000	0.000	0.000
376	A	376	GLU	-1	-0.777	-0.859	48.485	-0.009	-0.009	0.000	0.000	0.000	0.000
377	A	377	TYR	0	-0.045	-0.010	49.819	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	378	VAL	0	0.004	0.006	49.600	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	379	GLY	0	-0.019	-0.007	47.622	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	380	LEU	0	0.024	0.021	42.267	0.001	0.001	0.000	0.000	0.000	0.000
381	A	381	ASP	-1	-0.794	-0.885	42.118	-0.010	-0.010	0.000	0.000	0.000	0.000
382	A	382	LEU	0	0.014	0.010	43.507	0.001	0.001	0.000	0.000	0.000	0.000
383	A	383	SER	0	-0.028	-0.047	46.267	0.001	0.001	0.000	0.000	0.000	0.000
384	A	384	GLN	0	-0.035	-0.033	41.646	0.001	0.001	0.000	0.000	0.000	0.000
385	A	385	HIS	0	-0.021	-0.005	37.356	0.000	0.000	0.000	0.000	0.000	0.000
386	A	386	GLU	-1	-0.934	-0.935	41.576	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	387	GLU	-1	-0.933	-0.965	38.995	-0.007	-0.007	0.000	0.000	0.000	0.000
388	A	388	VAL	0	-0.026	-0.043	43.469	0.000	0.000	0.000	0.000	0.000	0.000
389	A	389	ALA	0	-0.019	0.006	41.706	0.000	0.000	0.000	0.000	0.000	0.000
390	A	390	TYR	0	-0.041	-0.036	41.585	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	391	THR	0	0.012	0.023	45.001	0.001	0.001	0.000	0.000	0.000	0.000

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