FMO DATABASE

FMODB ID: G5GV1

Calculation Name: 3PID-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3PID

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0J9

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	387
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6357441.411482
FMO2-HF: Nuclear repulsion	6205595.366129
FMO2-HF: Total energy	-151846.045353
FMO2-MP2: Total energy	-152294.627871

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:998:GLU)

Summations of interaction energy for fragment #1(A:998:GLU)

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.
77.03	81.831	4.949	-3.402	-6.347	0.027

Interaction energy analysis for fragmet #1(A:998:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.955 / q_NPA : -0.999

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	1	MET	0	-0.049	-0.013	2.140	-6.322	-2.831	4.885	-3.001	-5.374	0.026
4	A	2	LYS	1	0.878	0.950	4.160	-30.013	-29.887	0.001	-0.042	-0.086	0.000
5	A	3	ILE	0	-0.039	-0.026	6.272	0.104	0.104	0.000	0.000	0.000	0.000
6	A	4	THR	0	-0.022	-0.025	9.782	-1.176	-1.176	0.000	0.000	0.000	0.000
7	A	5	ILE	0	-0.045	-0.002	13.504	-0.067	-0.067	0.000	0.000	0.000	0.000
8	A	6	SER	0	0.066	0.031	16.235	-0.706	-0.706	0.000	0.000	0.000	0.000
9	A	7	GLY	0	0.014	0.004	19.444	-0.307	-0.307	0.000	0.000	0.000	0.000
10	A	8	THR	0	-0.035	-0.041	20.728	0.240	0.240	0.000	0.000	0.000	0.000
11	A	9	GLY	0	0.054	0.037	22.525	-0.414	-0.414	0.000	0.000	0.000	0.000
12	A	10	TYR	0	0.053	0.004	22.739	0.553	0.553	0.000	0.000	0.000	0.000
13	A	11	VAL	0	0.021	0.044	20.239	0.474	0.474	0.000	0.000	0.000	0.000
14	A	12	GLY	0	0.036	0.009	18.635	0.714	0.714	0.000	0.000	0.000	0.000
15	A	13	LEU	0	0.003	0.004	17.782	0.826	0.826	0.000	0.000	0.000	0.000
16	A	14	SER	0	-0.019	-0.033	18.410	0.581	0.581	0.000	0.000	0.000	0.000
17	A	15	ASN	0	-0.023	-0.015	14.940	1.115	1.115	0.000	0.000	0.000	0.000
18	A	16	GLY	0	0.027	0.001	13.918	1.202	1.202	0.000	0.000	0.000	0.000
19	A	17	VAL	0	0.009	-0.002	13.845	0.805	0.805	0.000	0.000	0.000	0.000
20	A	18	LEU	0	-0.050	-0.016	13.438	0.264	0.264	0.000	0.000	0.000	0.000
21	A	19	ILE	0	0.042	0.012	8.431	0.467	0.467	0.000	0.000	0.000	0.000
22	A	20	ALA	0	0.008	0.006	9.755	1.718	1.718	0.000	0.000	0.000	0.000
23	A	21	GLN	0	-0.109	-0.067	11.962	-1.210	-1.210	0.000	0.000	0.000	0.000
24	A	22	ASN	0	-0.086	-0.056	6.957	-2.064	-2.064	0.000	0.000	0.000	0.000
25	A	23	HIS	0	0.011	0.011	2.997	5.281	5.918	0.060	-0.173	-0.523	0.000
26	A	24	GLU	-1	-0.907	-0.962	7.236	22.408	22.408	0.000	0.000	0.000	0.000
27	A	25	VAL	0	-0.045	-0.008	9.405	0.867	0.867	0.000	0.000	0.000	0.000
28	A	26	VAL	0	-0.028	-0.011	11.912	-1.512	-1.512	0.000	0.000	0.000	0.000
29	A	27	ALA	0	-0.022	-0.014	14.907	0.166	0.166	0.000	0.000	0.000	0.000
30	A	28	LEU	0	0.005	0.006	17.887	-0.535	-0.535	0.000	0.000	0.000	0.000
31	A	29	ASP	-1	-0.824	-0.909	20.399	11.526	11.526	0.000	0.000	0.000	0.000
32	A	30	ILE	0	0.024	0.005	24.048	-0.044	-0.044	0.000	0.000	0.000	0.000
33	A	31	VAL	0	-0.042	-0.007	27.241	-0.403	-0.403	0.000	0.000	0.000	0.000
34	A	32	GLN	0	0.020	-0.014	27.182	0.294	0.294	0.000	0.000	0.000	0.000
35	A	33	ALA	0	0.040	0.027	28.681	0.153	0.153	0.000	0.000	0.000	0.000
36	A	34	LYS	1	0.844	0.911	25.988	-11.413	-11.413	0.000	0.000	0.000	0.000
37	A	35	VAL	0	0.019	0.019	23.493	0.310	0.310	0.000	0.000	0.000	0.000
38	A	36	ASP	-1	-0.812	-0.905	24.690	10.998	10.998	0.000	0.000	0.000	0.000
39	A	37	MET	0	-0.076	-0.023	26.912	-0.025	-0.025	0.000	0.000	0.000	0.000
40	A	38	LEU	0	0.006	-0.004	21.560	0.153	0.153	0.000	0.000	0.000	0.000
41	A	39	ASN	0	-0.024	-0.007	21.420	0.921	0.921	0.000	0.000	0.000	0.000
42	A	40	GLN	0	-0.112	-0.055	23.397	-0.171	-0.171	0.000	0.000	0.000	0.000
43	A	41	LYS	1	0.914	0.955	20.639	-13.927	-13.927	0.000	0.000	0.000	0.000
44	A	42	ILE	0	0.013	0.020	24.298	-0.254	-0.254	0.000	0.000	0.000	0.000
45	A	43	SER	0	0.003	-0.005	25.086	0.400	0.400	0.000	0.000	0.000	0.000
46	A	44	PRO	0	-0.017	-0.017	24.911	-0.410	-0.410	0.000	0.000	0.000	0.000
47	A	45	ILE	0	-0.033	-0.010	24.156	-0.325	-0.325	0.000	0.000	0.000	0.000
48	A	46	VAL	0	0.016	0.011	28.173	0.083	0.083	0.000	0.000	0.000	0.000
49	A	47	ASP	-1	-0.808	-0.927	25.093	11.904	11.904	0.000	0.000	0.000	0.000
50	A	48	LYS	1	0.831	0.898	26.652	-9.936	-9.936	0.000	0.000	0.000	0.000
51	A	49	GLU	-1	-0.712	-0.825	22.972	11.086	11.086	0.000	0.000	0.000	0.000
52	A	50	ILE	0	-0.020	-0.010	21.315	0.462	0.462	0.000	0.000	0.000	0.000
53	A	51	GLN	0	-0.005	-0.014	22.859	0.179	0.179	0.000	0.000	0.000	0.000
54	A	52	GLU	-1	-0.781	-0.868	25.200	10.545	10.545	0.000	0.000	0.000	0.000
55	A	53	TYR	0	-0.015	-0.023	17.222	-0.204	-0.204	0.000	0.000	0.000	0.000
56	A	54	LEU	0	-0.035	-0.018	19.558	0.338	0.338	0.000	0.000	0.000	0.000
57	A	55	ALA	0	-0.014	-0.003	21.662	0.075	0.075	0.000	0.000	0.000	0.000
58	A	56	GLU	-1	-0.941	-0.971	23.166	11.198	11.198	0.000	0.000	0.000	0.000
59	A	57	LYS	1	0.827	0.930	17.802	-12.785	-12.785	0.000	0.000	0.000	0.000
60	A	58	PRO	0	-0.031	-0.012	15.549	-0.111	-0.111	0.000	0.000	0.000	0.000
61	A	59	LEU	0	0.009	0.009	14.706	0.856	0.856	0.000	0.000	0.000	0.000
62	A	60	ASN	0	-0.024	0.011	10.249	-2.256	-2.256	0.000	0.000	0.000	0.000
63	A	61	PHE	0	0.021	-0.006	12.662	0.917	0.917	0.000	0.000	0.000	0.000
64	A	62	ARG	1	0.823	0.900	15.345	-19.080	-19.080	0.000	0.000	0.000	0.000
65	A	63	ALA	0	-0.010	-0.003	17.521	0.524	0.524	0.000	0.000	0.000	0.000
66	A	64	THR	0	-0.012	-0.023	19.373	-0.599	-0.599	0.000	0.000	0.000	0.000
67	A	65	THR	0	0.015	0.016	21.796	0.205	0.205	0.000	0.000	0.000	0.000
68	A	66	ASP	-1	-0.869	-0.928	22.718	13.266	13.266	0.000	0.000	0.000	0.000
69	A	67	LYS	1	0.913	0.920	21.143	-11.670	-11.670	0.000	0.000	0.000	0.000
70	A	68	HIS	0	0.067	0.040	19.948	1.253	1.253	0.000	0.000	0.000	0.000
71	A	69	ASP	-1	-0.808	-0.861	18.461	17.555	17.555	0.000	0.000	0.000	0.000
72	A	70	ALA	0	0.003	-0.004	16.901	1.193	1.193	0.000	0.000	0.000	0.000
73	A	71	TYR	0	0.018	-0.011	15.224	1.071	1.071	0.000	0.000	0.000	0.000
74	A	72	ARG	1	0.912	0.970	14.735	-14.424	-14.424	0.000	0.000	0.000	0.000
75	A	73	ASN	0	-0.013	-0.020	10.731	-1.403	-1.403	0.000	0.000	0.000	0.000
76	A	74	ALA	0	-0.007	0.028	9.765	2.608	2.608	0.000	0.000	0.000	0.000
77	A	75	ASP	-1	-0.793	-0.900	6.071	49.577	49.577	0.000	0.000	0.000	0.000
78	A	76	TYR	0	-0.070	-0.065	5.773	-0.931	-0.931	0.000	0.000	0.000	0.000
79	A	77	VAL	0	0.005	0.000	10.512	-0.682	-0.682	0.000	0.000	0.000	0.000
80	A	78	ILE	0	0.000	0.004	12.357	-0.748	-0.748	0.000	0.000	0.000	0.000
81	A	79	ILE	0	-0.032	-0.018	15.457	-0.778	-0.778	0.000	0.000	0.000	0.000
82	A	80	ALA	0	0.032	0.004	19.208	-0.211	-0.211	0.000	0.000	0.000	0.000
83	A	81	THR	0	-0.014	0.012	21.366	-0.418	-0.418	0.000	0.000	0.000	0.000
84	A	82	PRO	0	-0.002	-0.004	24.564	0.021	0.021	0.000	0.000	0.000	0.000
85	A	83	THR	0	-0.037	-0.022	27.090	-0.053	-0.053	0.000	0.000	0.000	0.000
86	A	84	ASP	-1	-0.850	-0.924	29.825	8.662	8.662	0.000	0.000	0.000	0.000
87	A	85	TYR	0	0.010	0.011	33.122	-0.084	-0.084	0.000	0.000	0.000	0.000
88	A	86	ASP	-1	-0.754	-0.870	35.081	7.423	7.423	0.000	0.000	0.000	0.000
89	A	87	PRO	0	-0.050	-0.044	38.830	-0.092	-0.092	0.000	0.000	0.000	0.000
90	A	88	LYS	1	0.858	0.945	40.725	-7.190	-7.190	0.000	0.000	0.000	0.000
91	A	89	THR	0	-0.029	-0.051	41.713	-0.069	-0.069	0.000	0.000	0.000	0.000
92	A	90	ASN	0	0.024	0.042	38.745	0.164	0.164	0.000	0.000	0.000	0.000
93	A	91	TYR	0	0.033	0.028	35.866	0.159	0.159	0.000	0.000	0.000	0.000
94	A	92	PHE	0	0.039	0.000	29.694	0.012	0.012	0.000	0.000	0.000	0.000
95	A	93	ASN	0	-0.020	0.024	33.209	0.314	0.314	0.000	0.000	0.000	0.000
96	A	94	THR	0	0.038	-0.022	28.377	0.079	0.079	0.000	0.000	0.000	0.000
97	A	95	SER	0	-0.002	-0.014	28.536	0.425	0.425	0.000	0.000	0.000	0.000
98	A	96	THR	0	0.004	-0.020	26.275	0.124	0.124	0.000	0.000	0.000	0.000
99	A	97	VAL	0	-0.003	0.005	23.022	0.409	0.409	0.000	0.000	0.000	0.000
100	A	98	GLU	-1	-0.783	-0.882	24.305	11.126	11.126	0.000	0.000	0.000	0.000
101	A	99	ALA	0	-0.048	-0.012	26.241	0.146	0.146	0.000	0.000	0.000	0.000
102	A	100	VAL	0	0.007	0.002	20.317	0.232	0.232	0.000	0.000	0.000	0.000
103	A	101	ILE	0	0.035	0.009	21.351	0.575	0.575	0.000	0.000	0.000	0.000
104	A	102	ARG	1	0.848	0.923	22.441	-11.308	-11.308	0.000	0.000	0.000	0.000
105	A	103	ASP	-1	-0.807	-0.877	22.847	12.520	12.520	0.000	0.000	0.000	0.000
106	A	104	VAL	0	0.019	-0.003	16.916	0.288	0.288	0.000	0.000	0.000	0.000
107	A	105	THR	0	-0.032	-0.027	19.282	0.711	0.711	0.000	0.000	0.000	0.000
108	A	106	GLU	-1	-0.961	-0.970	20.936	12.802	12.802	0.000	0.000	0.000	0.000
109	A	107	ILE	0	-0.088	-0.042	18.626	0.152	0.152	0.000	0.000	0.000	0.000
110	A	108	ASN	0	-0.078	-0.052	12.704	0.351	0.351	0.000	0.000	0.000	0.000
111	A	109	PRO	0	0.029	0.020	16.464	0.902	0.902	0.000	0.000	0.000	0.000
112	A	110	ASN	0	-0.036	-0.018	12.547	-0.429	-0.429	0.000	0.000	0.000	0.000
113	A	111	ALA	0	-0.014	0.023	11.919	1.996	1.996	0.000	0.000	0.000	0.000
114	A	112	VAL	0	-0.017	-0.015	10.498	-2.065	-2.065	0.000	0.000	0.000	0.000
115	A	113	MET	0	-0.033	-0.003	12.817	0.083	0.083	0.000	0.000	0.000	0.000
116	A	114	ILE	0	0.001	0.002	12.068	-0.408	-0.408	0.000	0.000	0.000	0.000
117	A	115	ILE	0	-0.028	-0.012	15.473	-0.444	-0.444	0.000	0.000	0.000	0.000
118	A	116	LYS	1	0.873	0.923	16.066	-16.755	-16.755	0.000	0.000	0.000	0.000
119	A	117	SER	0	-0.042	-0.036	19.933	-0.344	-0.344	0.000	0.000	0.000	0.000
120	A	118	THR	0	-0.016	-0.004	23.478	0.138	0.138	0.000	0.000	0.000	0.000
121	A	119	ILE	0	0.008	0.024	23.332	-0.190	-0.190	0.000	0.000	0.000	0.000
122	A	120	PRO	0	0.020	0.020	27.309	-0.056	-0.056	0.000	0.000	0.000	0.000
123	A	121	VAL	0	-0.008	-0.018	28.369	0.348	0.348	0.000	0.000	0.000	0.000
124	A	122	GLY	0	-0.014	0.000	27.886	-0.344	-0.344	0.000	0.000	0.000	0.000
125	A	123	PHE	0	-0.040	-0.014	24.138	0.102	0.102	0.000	0.000	0.000	0.000
126	A	124	THR	0	0.015	-0.021	20.739	0.231	0.231	0.000	0.000	0.000	0.000
127	A	125	ARG	1	0.950	0.969	24.124	-10.761	-10.761	0.000	0.000	0.000	0.000
128	A	126	ASP	-1	-0.822	-0.890	25.680	10.415	10.415	0.000	0.000	0.000	0.000
129	A	127	ILE	0	-0.010	-0.013	23.853	-0.049	-0.049	0.000	0.000	0.000	0.000
130	A	128	LYS	1	0.839	0.934	18.765	-16.032	-16.032	0.000	0.000	0.000	0.000
131	A	129	GLU	-1	-0.929	-0.960	24.151	10.493	10.493	0.000	0.000	0.000	0.000
132	A	130	ARG	1	0.744	0.860	27.317	-10.764	-10.764	0.000	0.000	0.000	0.000
133	A	131	LEU	0	-0.059	-0.048	24.910	-0.265	-0.265	0.000	0.000	0.000	0.000
134	A	132	GLY	0	0.019	0.037	25.658	0.106	0.106	0.000	0.000	0.000	0.000
135	A	133	ILE	0	-0.064	-0.025	20.538	0.557	0.557	0.000	0.000	0.000	0.000
136	A	134	ASP	-1	-0.805	-0.921	18.203	15.247	15.247	0.000	0.000	0.000	0.000
137	A	135	ASN	0	-0.100	-0.050	15.081	0.750	0.750	0.000	0.000	0.000	0.000
138	A	136	VAL	0	0.041	0.027	16.552	0.291	0.291	0.000	0.000	0.000	0.000
139	A	137	ILE	0	-0.008	0.006	13.429	-0.476	-0.476	0.000	0.000	0.000	0.000
140	A	138	PHE	0	0.039	0.039	17.437	0.141	0.141	0.000	0.000	0.000	0.000
141	A	139	SER	0	-0.001	-0.035	16.209	0.555	0.555	0.000	0.000	0.000	0.000
142	A	140	PRO	0	-0.001	0.014	18.305	-0.186	-0.186	0.000	0.000	0.000	0.000
143	A	141	GLU	-1	-0.819	-0.915	19.896	12.836	12.836	0.000	0.000	0.000	0.000
144	A	142	PHE	0	-0.048	-0.042	21.183	-0.733	-0.733	0.000	0.000	0.000	0.000
145	A	143	LEU	0	-0.045	-0.013	20.240	-0.143	-0.143	0.000	0.000	0.000	0.000
146	A	144	ARG	1	0.834	0.890	24.454	-10.862	-10.862	0.000	0.000	0.000	0.000
147	A	145	GLU	-1	-0.892	-0.952	27.108	10.307	10.307	0.000	0.000	0.000	0.000
148	A	146	GLY	0	0.003	0.017	27.782	-0.346	-0.346	0.000	0.000	0.000	0.000
149	A	147	ARG	1	0.710	0.796	26.865	-10.650	-10.650	0.000	0.000	0.000	0.000
150	A	148	ALA	0	0.068	0.057	22.924	0.262	0.262	0.000	0.000	0.000	0.000
151	A	149	LEU	0	0.054	0.024	18.096	0.520	0.520	0.000	0.000	0.000	0.000
152	A	150	TYR	0	-0.018	-0.001	20.631	0.399	0.399	0.000	0.000	0.000	0.000
153	A	151	ASP	-1	-0.757	-0.869	22.146	11.556	11.556	0.000	0.000	0.000	0.000
154	A	152	ASN	0	-0.026	-0.027	17.355	0.714	0.714	0.000	0.000	0.000	0.000
155	A	153	LEU	0	0.002	0.028	16.915	0.589	0.589	0.000	0.000	0.000	0.000
156	A	154	HIS	1	0.844	0.920	18.781	-12.527	-12.527	0.000	0.000	0.000	0.000
157	A	155	PRO	0	0.071	0.068	17.652	-0.704	-0.704	0.000	0.000	0.000	0.000
158	A	156	SER	0	0.007	-0.006	21.002	-0.027	-0.027	0.000	0.000	0.000	0.000
159	A	157	ARG	1	0.899	0.945	20.258	-12.229	-12.229	0.000	0.000	0.000	0.000
160	A	158	ILE	0	0.041	0.038	14.070	-0.158	-0.158	0.000	0.000	0.000	0.000
161	A	159	VAL	0	-0.006	-0.008	17.641	-0.219	-0.219	0.000	0.000	0.000	0.000
162	A	160	ILE	0	-0.018	0.014	13.152	0.047	0.047	0.000	0.000	0.000	0.000
163	A	161	GLY	0	0.006	0.002	16.547	-0.333	-0.333	0.000	0.000	0.000	0.000
164	A	162	GLU	-1	-0.759	-0.839	14.634	20.227	20.227	0.000	0.000	0.000	0.000
165	A	163	ARG	1	0.817	0.884	16.229	-13.297	-13.297	0.000	0.000	0.000	0.000
166	A	164	SER	0	-0.009	-0.044	13.354	0.224	0.224	0.000	0.000	0.000	0.000
167	A	165	ALA	0	0.109	0.058	9.558	0.605	0.605	0.000	0.000	0.000	0.000
168	A	166	ARG	1	0.746	0.839	8.366	-19.581	-19.581	0.000	0.000	0.000	0.000
169	A	167	ALA	0	0.033	0.029	9.219	1.281	1.281	0.000	0.000	0.000	0.000
170	A	168	GLU	-1	-0.917	-0.986	10.385	22.897	22.897	0.000	0.000	0.000	0.000
171	A	169	ARG	1	1.014	1.001	3.680	-52.749	-52.235	0.004	-0.180	-0.338	0.001
172	A	170	PHE	0	0.035	0.030	6.500	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	171	ALA	0	-0.010	-0.021	8.586	-1.371	-1.371	0.000	0.000	0.000	0.000
174	A	172	ASP	-1	-0.869	-0.944	6.920	26.382	26.382	0.000	0.000	0.000	0.000
175	A	173	LEU	0	0.001	0.016	4.566	-1.286	-1.253	-0.001	-0.006	-0.026	0.000
176	A	174	LEU	0	-0.058	-0.033	7.978	-2.213	-2.213	0.000	0.000	0.000	0.000
177	A	175	LYS	1	0.806	0.894	11.170	-23.549	-23.549	0.000	0.000	0.000	0.000
178	A	176	GLU	-1	-0.856	-0.894	5.818	31.076	31.076	0.000	0.000	0.000	0.000
179	A	177	GLY	0	0.033	0.030	9.870	-0.815	-0.815	0.000	0.000	0.000	0.000
180	A	178	ALA	0	-0.041	-0.011	12.110	-1.503	-1.503	0.000	0.000	0.000	0.000
181	A	179	ILE	0	0.007	0.006	15.106	-0.120	-0.120	0.000	0.000	0.000	0.000
182	A	180	LYS	1	0.803	0.900	17.935	-13.360	-13.360	0.000	0.000	0.000	0.000
183	A	181	GLN	0	0.017	-0.006	15.011	1.015	1.015	0.000	0.000	0.000	0.000
184	A	182	ASP	-1	-0.930	-0.964	17.068	13.901	13.901	0.000	0.000	0.000	0.000
185	A	183	ILE	0	-0.021	0.003	15.610	-0.803	-0.803	0.000	0.000	0.000	0.000
186	A	184	PRO	0	-0.004	-0.003	17.879	0.543	0.543	0.000	0.000	0.000	0.000
187	A	185	THR	0	0.006	-0.007	14.380	0.583	0.583	0.000	0.000	0.000	0.000
188	A	186	LEU	0	-0.047	-0.015	17.763	-0.336	-0.336	0.000	0.000	0.000	0.000
189	A	187	PHE	0	0.041	0.030	12.939	0.319	0.319	0.000	0.000	0.000	0.000
190	A	188	THR	0	-0.048	-0.043	18.198	-0.729	-0.729	0.000	0.000	0.000	0.000
191	A	189	ASP	-1	-0.771	-0.835	20.000	14.214	14.214	0.000	0.000	0.000	0.000
192	A	190	SER	0	0.049	0.006	21.820	0.000	0.000	0.000	0.000	0.000	0.000
193	A	191	THR	0	-0.009	-0.006	22.728	-0.105	-0.105	0.000	0.000	0.000	0.000
194	A	192	GLU	-1	-0.879	-0.947	24.942	11.355	11.355	0.000	0.000	0.000	0.000
195	A	193	ALA	0	0.014	0.002	21.506	-0.212	-0.212	0.000	0.000	0.000	0.000
196	A	194	GLU	-1	-0.773	-0.884	23.484	12.230	12.230	0.000	0.000	0.000	0.000
197	A	195	ALA	0	-0.004	0.011	25.509	-0.389	-0.389	0.000	0.000	0.000	0.000
198	A	196	ILE	0	-0.022	0.000	23.562	-0.380	-0.380	0.000	0.000	0.000	0.000
199	A	197	LYS	1	0.886	0.945	24.639	-12.007	-12.007	0.000	0.000	0.000	0.000
200	A	198	LEU	0	0.025	0.034	28.115	-0.343	-0.343	0.000	0.000	0.000	0.000
201	A	199	PHE	0	0.048	0.015	30.895	-0.379	-0.379	0.000	0.000	0.000	0.000
202	A	200	ALA	0	-0.045	-0.014	29.289	-0.255	-0.255	0.000	0.000	0.000	0.000
203	A	201	ASN	0	-0.016	-0.036	29.880	-0.190	-0.190	0.000	0.000	0.000	0.000
204	A	202	THR	0	0.003	-0.010	33.004	-0.378	-0.378	0.000	0.000	0.000	0.000
205	A	203	TYR	0	0.031	0.027	34.493	-0.280	-0.280	0.000	0.000	0.000	0.000
206	A	204	LEU	0	0.002	-0.003	32.187	-0.252	-0.252	0.000	0.000	0.000	0.000
207	A	205	ALA	0	-0.025	-0.014	36.401	-0.230	-0.230	0.000	0.000	0.000	0.000
208	A	206	LEU	0	0.010	0.008	38.994	-0.231	-0.231	0.000	0.000	0.000	0.000
209	A	207	ARG	1	0.754	0.881	38.327	-8.033	-8.033	0.000	0.000	0.000	0.000
210	A	208	VAL	0	-0.007	-0.008	39.732	-0.184	-0.184	0.000	0.000	0.000	0.000
211	A	209	ALA	0	-0.042	-0.033	42.315	-0.197	-0.197	0.000	0.000	0.000	0.000
212	A	210	TYR	0	0.022	0.023	44.166	-0.161	-0.161	0.000	0.000	0.000	0.000
213	A	211	PHE	0	0.063	0.015	42.323	-0.164	-0.164	0.000	0.000	0.000	0.000
214	A	212	ASN	0	0.012	0.011	45.778	-0.219	-0.219	0.000	0.000	0.000	0.000
215	A	213	GLU	-1	-0.927	-0.959	48.323	6.165	6.165	0.000	0.000	0.000	0.000
216	A	214	LEU	0	-0.017	0.004	49.065	-0.147	-0.147	0.000	0.000	0.000	0.000
217	A	215	ASP	-1	-0.716	-0.815	50.401	5.851	5.851	0.000	0.000	0.000	0.000
218	A	216	SER	0	-0.041	-0.027	52.206	-0.114	-0.114	0.000	0.000	0.000	0.000
219	A	217	TYR	0	-0.004	0.008	54.372	-0.128	-0.128	0.000	0.000	0.000	0.000
220	A	218	ALA	0	0.007	-0.004	54.914	-0.111	-0.111	0.000	0.000	0.000	0.000
221	A	219	GLU	-1	-0.792	-0.852	56.275	5.400	5.400	0.000	0.000	0.000	0.000
222	A	220	SER	0	-0.061	-0.028	58.119	-0.112	-0.112	0.000	0.000	0.000	0.000
223	A	221	GLN	0	-0.054	-0.033	59.846	-0.138	-0.138	0.000	0.000	0.000	0.000
224	A	222	GLY	0	-0.008	0.013	61.199	-0.062	-0.062	0.000	0.000	0.000	0.000
225	A	223	LEU	0	-0.039	-0.011	58.115	-0.017	-0.017	0.000	0.000	0.000	0.000
226	A	224	ASN	0	0.009	-0.006	55.352	0.144	0.144	0.000	0.000	0.000	0.000
227	A	225	SER	0	0.023	-0.024	51.975	0.060	0.060	0.000	0.000	0.000	0.000
228	A	226	LYS	1	0.933	0.987	48.172	-6.266	-6.266	0.000	0.000	0.000	0.000
229	A	227	GLN	0	-0.007	0.002	51.177	0.040	0.040	0.000	0.000	0.000	0.000
230	A	228	ILE	0	0.001	0.010	51.713	0.050	0.050	0.000	0.000	0.000	0.000
231	A	229	ILE	0	0.010	0.001	46.510	0.093	0.093	0.000	0.000	0.000	0.000
232	A	230	GLU	-1	-0.849	-0.944	47.413	6.486	6.486	0.000	0.000	0.000	0.000
233	A	231	GLY	0	-0.019	-0.010	47.942	0.072	0.072	0.000	0.000	0.000	0.000
234	A	232	VAL	0	-0.015	-0.010	46.156	0.054	0.054	0.000	0.000	0.000	0.000
235	A	233	CYS	0	-0.069	-0.021	43.424	0.145	0.145	0.000	0.000	0.000	0.000
236	A	234	LEU	0	0.002	0.016	43.356	0.175	0.175	0.000	0.000	0.000	0.000
237	A	235	ASP	-1	-0.835	-0.899	43.556	7.056	7.056	0.000	0.000	0.000	0.000
238	A	236	PRO	0	-0.019	-0.021	39.866	0.175	0.175	0.000	0.000	0.000	0.000
239	A	237	ARG	1	0.849	0.928	36.467	-7.735	-7.735	0.000	0.000	0.000	0.000
240	A	238	ILE	0	-0.008	0.007	39.935	0.091	0.091	0.000	0.000	0.000	0.000
241	A	239	GLY	0	0.012	0.009	39.154	0.218	0.218	0.000	0.000	0.000	0.000
242	A	240	ASN	0	0.044	0.025	40.231	-0.111	-0.111	0.000	0.000	0.000	0.000
243	A	241	HIS	0	0.051	0.034	36.386	0.156	0.156	0.000	0.000	0.000	0.000
244	A	242	TYR	0	-0.019	-0.044	33.507	-0.137	-0.137	0.000	0.000	0.000	0.000
245	A	243	ASN	0	0.014	-0.029	39.317	0.054	0.054	0.000	0.000	0.000	0.000
246	A	244	ASN	0	0.023	0.009	42.756	-0.311	-0.311	0.000	0.000	0.000	0.000
247	A	245	PRO	0	-0.003	0.012	44.512	0.070	0.070	0.000	0.000	0.000	0.000
248	A	246	SER	0	0.014	0.000	44.910	0.023	0.023	0.000	0.000	0.000	0.000
249	A	247	PHE	0	0.029	0.008	47.270	-0.083	-0.083	0.000	0.000	0.000	0.000
250	A	248	GLY	0	0.046	0.014	46.029	-0.071	-0.071	0.000	0.000	0.000	0.000
251	A	249	TYR	0	-0.021	-0.027	40.307	0.109	0.109	0.000	0.000	0.000	0.000
252	A	250	GLY	0	0.006	-0.034	40.515	-0.153	-0.153	0.000	0.000	0.000	0.000
253	A	251	GLY	0	0.002	-0.013	37.594	0.201	0.201	0.000	0.000	0.000	0.000
254	A	252	TYR	0	-0.007	-0.018	34.632	-0.178	-0.178	0.000	0.000	0.000	0.000
255	A	253	CYS	0	-0.013	0.004	32.340	0.121	0.121	0.000	0.000	0.000	0.000
256	A	254	LEU	0	0.074	0.044	34.425	-0.052	-0.052	0.000	0.000	0.000	0.000
257	A	255	PRO	0	-0.048	-0.008	36.653	-0.116	-0.116	0.000	0.000	0.000	0.000
258	A	256	LYS	1	0.845	0.911	35.700	-8.725	-8.725	0.000	0.000	0.000	0.000
259	A	257	ASP	-1	-0.771	-0.878	32.145	9.550	9.550	0.000	0.000	0.000	0.000
260	A	258	THR	0	-0.023	-0.024	35.195	-0.086	-0.086	0.000	0.000	0.000	0.000
261	A	259	LYS	1	0.834	0.916	38.170	-7.557	-7.557	0.000	0.000	0.000	0.000
262	A	260	GLN	0	0.059	0.044	32.102	0.118	0.118	0.000	0.000	0.000	0.000
263	A	261	LEU	0	-0.036	-0.023	34.003	0.014	0.014	0.000	0.000	0.000	0.000
264	A	262	LEU	0	0.001	-0.007	36.591	-0.079	-0.079	0.000	0.000	0.000	0.000
265	A	263	ALA	0	0.002	0.011	38.850	-0.112	-0.112	0.000	0.000	0.000	0.000
266	A	264	ASN	0	-0.010	-0.012	33.932	-0.079	-0.079	0.000	0.000	0.000	0.000
267	A	265	TYR	0	-0.064	-0.036	36.756	0.125	0.125	0.000	0.000	0.000	0.000
268	A	266	GLU	-1	-0.946	-0.948	40.327	7.110	7.110	0.000	0.000	0.000	0.000
269	A	267	SER	0	-0.035	-0.024	41.859	-0.205	-0.205	0.000	0.000	0.000	0.000
270	A	268	VAL	0	-0.042	-0.016	39.120	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	269	PRO	0	0.012	0.000	42.584	-0.047	-0.047	0.000	0.000	0.000	0.000
272	A	270	ASN	0	-0.026	-0.020	42.947	0.107	0.107	0.000	0.000	0.000	0.000
273	A	271	ASN	0	0.031	0.015	44.988	-0.198	-0.198	0.000	0.000	0.000	0.000
274	A	272	ILE	0	0.038	0.009	42.175	-0.026	-0.026	0.000	0.000	0.000	0.000
275	A	273	ILE	0	0.021	0.014	38.608	0.000	0.000	0.000	0.000	0.000	0.000
276	A	274	ALA	0	0.043	0.016	42.003	0.024	0.024	0.000	0.000	0.000	0.000
277	A	275	ALA	0	0.051	0.025	45.049	-0.057	-0.057	0.000	0.000	0.000	0.000
278	A	276	ILE	0	0.011	0.020	39.982	-0.052	-0.052	0.000	0.000	0.000	0.000
279	A	277	VAL	0	-0.028	0.000	42.241	0.009	0.009	0.000	0.000	0.000	0.000
280	A	278	ASP	-1	-0.903	-0.951	44.563	6.352	6.352	0.000	0.000	0.000	0.000
281	A	279	ALA	0	0.032	0.019	46.445	-0.125	-0.125	0.000	0.000	0.000	0.000
282	A	280	ASN	0	-0.068	-0.041	43.446	-0.208	-0.208	0.000	0.000	0.000	0.000
283	A	281	ARG	1	0.921	0.970	47.164	-6.263	-6.263	0.000	0.000	0.000	0.000
284	A	282	THR	0	0.062	0.030	50.102	-0.142	-0.142	0.000	0.000	0.000	0.000
285	A	283	ARG	1	0.774	0.885	48.751	-6.278	-6.278	0.000	0.000	0.000	0.000
286	A	284	LYS	1	0.837	0.927	45.317	-6.838	-6.838	0.000	0.000	0.000	0.000
287	A	285	ASP	-1	-0.808	-0.888	51.784	5.741	5.741	0.000	0.000	0.000	0.000
288	A	286	PHE	0	0.032	0.031	54.370	-0.096	-0.096	0.000	0.000	0.000	0.000
289	A	287	ILE	0	-0.004	-0.004	51.753	-0.075	-0.075	0.000	0.000	0.000	0.000
290	A	288	ALA	0	-0.016	-0.014	55.098	-0.079	-0.079	0.000	0.000	0.000	0.000
291	A	289	ASP	-1	-0.854	-0.938	56.992	5.149	5.149	0.000	0.000	0.000	0.000
292	A	290	SER	0	-0.045	-0.027	58.105	-0.142	-0.142	0.000	0.000	0.000	0.000
293	A	291	ILE	0	-0.019	-0.015	55.568	-0.080	-0.080	0.000	0.000	0.000	0.000
294	A	292	LEU	0	-0.025	-0.023	60.119	-0.098	-0.098	0.000	0.000	0.000	0.000
295	A	293	ALA	0	-0.026	-0.002	62.741	-0.111	-0.111	0.000	0.000	0.000	0.000
296	A	294	ARG	1	0.898	0.956	60.610	-5.187	-5.187	0.000	0.000	0.000	0.000
297	A	295	LYS	1	0.888	0.955	65.471	-4.655	-4.655	0.000	0.000	0.000	0.000
298	A	296	PRO	0	0.013	0.027	62.443	-0.072	-0.072	0.000	0.000	0.000	0.000
299	A	297	LYS	1	0.820	0.879	65.518	-4.623	-4.623	0.000	0.000	0.000	0.000
300	A	298	VAL	0	0.020	0.007	61.847	0.013	0.013	0.000	0.000	0.000	0.000
301	A	299	VAL	0	-0.018	0.003	57.572	0.001	0.001	0.000	0.000	0.000	0.000
302	A	300	GLY	0	0.027	0.012	57.802	0.026	0.026	0.000	0.000	0.000	0.000
303	A	301	VAL	0	-0.029	-0.024	51.316	0.019	0.019	0.000	0.000	0.000	0.000
304	A	302	TYR	0	-0.073	-0.084	50.280	0.035	0.035	0.000	0.000	0.000	0.000
305	A	303	ARG	1	0.805	0.874	46.149	-6.455	-6.455	0.000	0.000	0.000	0.000
306	A	304	LEU	0	-0.053	-0.026	44.095	0.035	0.035	0.000	0.000	0.000	0.000
307	A	316	SER	0	0.017	0.005	42.288	0.036	0.036	0.000	0.000	0.000	0.000
308	A	317	SER	0	-0.059	-0.054	44.168	-0.145	-0.145	0.000	0.000	0.000	0.000
309	A	318	ILE	0	0.107	0.052	46.264	-0.131	-0.131	0.000	0.000	0.000	0.000
310	A	319	GLN	0	0.049	0.023	46.746	-0.034	-0.034	0.000	0.000	0.000	0.000
311	A	320	GLY	0	-0.054	-0.025	48.656	-0.111	-0.111	0.000	0.000	0.000	0.000
312	A	321	ILE	0	0.005	0.015	50.209	-0.118	-0.118	0.000	0.000	0.000	0.000
313	A	322	MET	0	0.039	0.040	51.652	-0.088	-0.088	0.000	0.000	0.000	0.000
314	A	323	LYS	1	0.936	0.971	52.218	-6.000	-6.000	0.000	0.000	0.000	0.000
315	A	324	ARG	1	0.754	0.845	51.255	-6.060	-6.060	0.000	0.000	0.000	0.000
316	A	325	ILE	0	0.007	0.010	56.633	-0.097	-0.097	0.000	0.000	0.000	0.000
317	A	326	LYS	1	0.887	0.927	56.256	-5.667	-5.667	0.000	0.000	0.000	0.000
318	A	327	ALA	0	-0.064	-0.018	58.431	-0.081	-0.081	0.000	0.000	0.000	0.000
319	A	328	LYS	1	0.837	0.927	60.254	-5.249	-5.249	0.000	0.000	0.000	0.000
320	A	329	GLY	0	-0.005	0.006	62.748	-0.086	-0.086	0.000	0.000	0.000	0.000
321	A	330	ILE	0	-0.025	0.004	62.242	-0.064	-0.064	0.000	0.000	0.000	0.000
322	A	331	PRO	0	-0.012	-0.005	61.506	0.106	0.106	0.000	0.000	0.000	0.000
323	A	332	VAL	0	0.006	-0.006	55.635	0.011	0.011	0.000	0.000	0.000	0.000
324	A	333	ILE	0	-0.024	0.016	57.828	0.017	0.017	0.000	0.000	0.000	0.000
325	A	334	ILE	0	0.025	-0.004	51.351	0.054	0.054	0.000	0.000	0.000	0.000
326	A	335	TYR	0	0.018	0.032	52.147	-0.035	-0.035	0.000	0.000	0.000	0.000
327	A	336	GLU	-1	-0.717	-0.848	47.141	6.746	6.746	0.000	0.000	0.000	0.000
328	A	337	PRO	0	0.031	0.021	48.729	0.030	0.030	0.000	0.000	0.000	0.000
329	A	338	VAL	0	-0.014	-0.004	43.076	0.015	0.015	0.000	0.000	0.000	0.000
330	A	339	MET	0	-0.071	-0.021	46.216	0.066	0.066	0.000	0.000	0.000	0.000
331	A	340	GLN	0	-0.027	-0.021	47.479	-0.216	-0.216	0.000	0.000	0.000	0.000
332	A	341	GLU	-1	-0.944	-0.956	49.397	6.176	6.176	0.000	0.000	0.000	0.000
333	A	342	ASP	-1	-0.908	-0.959	52.048	5.557	5.557	0.000	0.000	0.000	0.000
334	A	343	GLU	-1	-0.870	-0.935	54.156	5.434	5.434	0.000	0.000	0.000	0.000
335	A	344	PHE	0	0.045	0.007	47.018	0.139	0.139	0.000	0.000	0.000	0.000
336	A	345	PHE	0	-0.038	-0.032	47.770	-0.060	-0.060	0.000	0.000	0.000	0.000
337	A	346	ASN	0	-0.039	-0.021	53.093	-0.044	-0.044	0.000	0.000	0.000	0.000
338	A	347	SER	0	-0.035	-0.016	55.300	-0.120	-0.120	0.000	0.000	0.000	0.000
339	A	348	ARG	1	0.849	0.897	55.818	-5.005	-5.005	0.000	0.000	0.000	0.000
340	A	349	VAL	0	-0.007	0.008	52.360	0.026	0.026	0.000	0.000	0.000	0.000
341	A	350	VAL	0	-0.047	-0.031	55.359	-0.079	-0.079	0.000	0.000	0.000	0.000
342	A	351	ARG	1	0.928	0.942	53.631	-5.703	-5.703	0.000	0.000	0.000	0.000
343	A	352	ASP	-1	-0.789	-0.894	56.018	5.250	5.250	0.000	0.000	0.000	0.000
344	A	353	LEU	0	0.024	0.016	55.219	-0.049	-0.049	0.000	0.000	0.000	0.000
345	A	354	ASN	0	-0.036	-0.028	57.828	-0.033	-0.033	0.000	0.000	0.000	0.000
346	A	355	ALA	0	0.018	0.010	61.422	-0.062	-0.062	0.000	0.000	0.000	0.000
347	A	356	PHE	0	-0.007	-0.002	55.799	-0.036	-0.036	0.000	0.000	0.000	0.000
348	A	357	LYS	1	0.799	0.885	58.147	-5.338	-5.338	0.000	0.000	0.000	0.000
349	A	358	GLN	0	-0.052	-0.022	61.152	-0.078	-0.078	0.000	0.000	0.000	0.000
350	A	359	GLU	-1	-0.795	-0.854	62.992	4.942	4.942	0.000	0.000	0.000	0.000
351	A	360	ALA	0	-0.005	0.006	60.359	-0.023	-0.023	0.000	0.000	0.000	0.000
352	A	361	ASP	-1	-0.779	-0.873	62.394	4.703	4.703	0.000	0.000	0.000	0.000
353	A	362	VAL	0	-0.030	-0.019	58.980	-0.019	-0.019	0.000	0.000	0.000	0.000
354	A	363	ILE	0	-0.013	0.006	55.749	0.042	0.042	0.000	0.000	0.000	0.000
355	A	364	ILE	0	-0.005	-0.001	53.387	0.023	0.023	0.000	0.000	0.000	0.000
356	A	365	SER	0	0.031	-0.007	50.606	0.096	0.096	0.000	0.000	0.000	0.000
357	A	366	ASN	0	-0.012	-0.001	45.988	-0.070	-0.070	0.000	0.000	0.000	0.000
358	A	367	ARG	1	0.910	0.958	44.975	-6.572	-6.572	0.000	0.000	0.000	0.000
359	A	368	MET	0	0.024	0.042	48.665	-0.080	-0.080	0.000	0.000	0.000	0.000
360	A	369	ALA	0	0.015	-0.002	50.050	0.139	0.139	0.000	0.000	0.000	0.000
361	A	370	GLU	-1	-0.831	-0.923	51.573	5.572	5.572	0.000	0.000	0.000	0.000
362	A	371	GLU	-1	-0.856	-0.910	52.333	5.857	5.857	0.000	0.000	0.000	0.000
363	A	372	LEU	0	-0.053	-0.045	53.788	-0.100	-0.100	0.000	0.000	0.000	0.000
364	A	373	ALA	0	0.032	0.034	56.693	-0.077	-0.077	0.000	0.000	0.000	0.000
365	A	374	ASP	-1	-0.853	-0.917	58.202	4.996	4.996	0.000	0.000	0.000	0.000
366	A	375	VAL	0	-0.035	-0.023	59.507	-0.087	-0.087	0.000	0.000	0.000	0.000
367	A	376	ALA	0	0.035	0.017	59.052	0.015	0.015	0.000	0.000	0.000	0.000
368	A	377	ASP	-1	-0.893	-0.936	60.012	4.903	4.903	0.000	0.000	0.000	0.000
369	A	378	LYS	1	0.756	0.873	61.790	-4.975	-4.975	0.000	0.000	0.000	0.000
370	A	379	VAL	0	-0.028	-0.008	55.486	0.061	0.061	0.000	0.000	0.000	0.000
371	A	380	TYR	0	-0.104	-0.084	54.977	0.013	0.013	0.000	0.000	0.000	0.000
372	A	381	THR	0	0.002	-0.044	50.842	0.115	0.115	0.000	0.000	0.000	0.000
373	A	382	ARG	1	0.802	0.862	50.862	-5.820	-5.820	0.000	0.000	0.000	0.000
374	A	383	ASP	-1	-0.827	-0.896	46.428	6.724	6.724	0.000	0.000	0.000	0.000
375	A	384	LEU	0	-0.049	-0.017	47.474	-0.132	-0.132	0.000	0.000	0.000	0.000
376	A	385	PHE	0	-0.024	-0.040	43.511	-0.049	-0.049	0.000	0.000	0.000	0.000
377	A	386	GLY	0	0.035	0.019	43.495	0.156	0.156	0.000	0.000	0.000	0.000
378	A	387	ASN	0	-0.080	-0.039	43.677	0.142	0.142	0.000	0.000	0.000	0.000
379	A	388	ASP	-1	-0.892	-0.934	41.917	7.184	7.184	0.000	0.000	0.000	0.000
380	A	389	LEU	0	-0.020	-0.035	39.069	0.131	0.131	0.000	0.000	0.000	0.000
381	A	390	GLU	-1	-0.943	-0.949	37.056	8.068	8.068	0.000	0.000	0.000	0.000
382	A	391	HIS	0	-0.047	-0.003	37.247	0.276	0.276	0.000	0.000	0.000	0.000
383	A	392	HIS	0	0.000	0.015	31.893	0.203	0.203	0.000	0.000	0.000	0.000
384	A	393	HIS	0	-0.002	-0.022	36.673	-0.162	-0.162	0.000	0.000	0.000	0.000
385	A	394	HIS	0	0.024	0.032	36.669	-0.021	-0.021	0.000	0.000	0.000	0.000
386	A	395	HIS	0	0.004	0.007	34.541	-0.086	-0.086	0.000	0.000	0.000	0.000
387	A	396	HIS	0	0.052	0.053	37.234	-0.005	-0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:998:GLU)