FMO DATABASE

FMODB ID: QYQ9Y

Calculation Name: 2PBO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2PBO

Chain ID: A

ChEMBL ID:

UniProt ID: P29717

Base Structure: X-ray

Registration Date: 2023-09-20

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	392
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7393981.361577
FMO2-HF: Nuclear repulsion	7237139.386371
FMO2-HF: Total energy	-156841.975205
FMO2-MP2: Total energy	-157308.262245

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:7:ALA)

Summations of interaction energy for fragment #1(A:7:ALA)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-2.457	2.202	5.06	-3.797	-5.919	-0.02

Interaction energy analysis for fragmet #1(A:7:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.025 / q_NPA : 0.010

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	9	ASP	-1	-0.796	-0.876	3.810	0.941	3.027	-0.024	-1.052	-1.010	0.001
4	A	10	TYR	0	-0.040	-0.048	6.376	-0.402	-0.402	0.000	0.000	0.000	0.000
5	A	11	ASP	-1	-0.872	-0.905	9.317	0.365	0.365	0.000	0.000	0.000	0.000
6	A	12	ASN	0	-0.101	-0.063	10.153	-0.129	-0.129	0.000	0.000	0.000	0.000
7	A	13	ASN	0	-0.109	-0.045	7.285	-0.198	-0.198	0.000	0.000	0.000	0.000
8	A	14	VAL	0	0.071	0.045	10.679	0.063	0.063	0.000	0.000	0.000	0.000
9	A	15	ILE	0	-0.058	-0.026	8.595	-0.076	-0.076	0.000	0.000	0.000	0.000
10	A	16	ARG	1	0.820	0.883	11.944	0.035	0.035	0.000	0.000	0.000	0.000
11	A	17	GLY	0	0.058	0.022	13.433	-0.041	-0.041	0.000	0.000	0.000	0.000
12	A	18	VAL	0	-0.034	0.001	14.275	0.015	0.015	0.000	0.000	0.000	0.000
13	A	19	ASN	0	0.007	-0.005	15.319	0.001	0.001	0.000	0.000	0.000	0.000
14	A	20	LEU	0	-0.028	-0.010	15.007	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	21	GLY	0	0.037	0.009	18.458	0.003	0.003	0.000	0.000	0.000	0.000
16	A	22	GLY	0	0.040	0.012	21.573	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	23	TRP	0	-0.057	-0.016	17.032	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	24	PHE	0	-0.009	-0.034	17.760	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	25	VAL	0	-0.007	0.009	22.728	0.004	0.004	0.000	0.000	0.000	0.000
20	A	26	LEU	0	-0.042	-0.011	25.163	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	27	GLN	0	0.046	-0.001	25.132	0.005	0.005	0.000	0.000	0.000	0.000
22	A	28	PRO	0	0.033	0.018	29.256	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	29	TYR	0	0.023	0.009	27.240	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	30	MET	0	-0.091	-0.009	23.850	0.000	0.000	0.000	0.000	0.000	0.000
25	A	31	THR	0	0.013	-0.003	28.333	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	32	PRO	0	0.042	0.037	31.099	0.000	0.000	0.000	0.000	0.000	0.000
27	A	33	SER	0	-0.024	-0.056	33.535	0.000	0.000	0.000	0.000	0.000	0.000
28	A	34	LEU	0	-0.042	-0.026	30.768	0.000	0.000	0.000	0.000	0.000	0.000
29	A	35	PHE	0	-0.019	-0.017	32.239	0.001	0.001	0.000	0.000	0.000	0.000
30	A	36	GLU	-1	-0.820	-0.902	37.302	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	37	PRO	0	-0.062	-0.019	39.014	0.000	0.000	0.000	0.000	0.000	0.000
32	A	38	PHE	0	-0.035	-0.018	38.293	0.000	0.000	0.000	0.000	0.000	0.000
33	A	39	GLN	0	-0.031	-0.010	42.289	0.001	0.001	0.000	0.000	0.000	0.000
34	A	40	ASN	0	0.008	0.017	44.821	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	41	GLY	0	0.010	0.001	48.642	0.001	0.001	0.000	0.000	0.000	0.000
36	A	42	ASN	0	-0.024	-0.030	47.719	0.000	0.000	0.000	0.000	0.000	0.000
37	A	43	ASP	-1	-0.856	-0.896	47.870	0.006	0.006	0.000	0.000	0.000	0.000
38	A	44	GLN	0	0.045	0.015	42.322	0.000	0.000	0.000	0.000	0.000	0.000
39	A	45	SER	0	-0.068	-0.052	43.880	0.001	0.001	0.000	0.000	0.000	0.000
40	A	46	GLY	0	-0.001	0.004	45.257	0.001	0.001	0.000	0.000	0.000	0.000
41	A	47	VAL	0	-0.044	-0.006	39.042	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	48	PRO	0	-0.024	-0.007	37.509	0.002	0.002	0.000	0.000	0.000	0.000
43	A	49	VAL	0	0.031	-0.002	36.590	0.000	0.000	0.000	0.000	0.000	0.000
44	A	50	ASP	-1	-0.719	-0.837	32.544	0.018	0.018	0.000	0.000	0.000	0.000
45	A	51	GLU	-1	-0.791	-0.905	28.121	0.001	0.001	0.000	0.000	0.000	0.000
46	A	52	TYR	0	0.009	0.017	32.038	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	53	HIS	1	0.869	0.887	33.791	-0.016	-0.016	0.000	0.000	0.000	0.000
48	A	54	TRP	0	-0.003	0.004	32.845	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	55	THR	0	-0.017	-0.024	32.182	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	56	GLN	0	-0.058	-0.023	35.503	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	57	THR	0	-0.045	-0.024	38.478	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	58	LEU	0	-0.045	-0.003	36.295	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	59	GLY	0	0.034	0.032	39.160	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	60	LYS	1	0.866	0.913	34.056	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	61	GLU	-1	-0.918	-0.957	36.058	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	62	ALA	0	-0.026	-0.013	37.155	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	63	ALA	0	0.032	0.024	33.948	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	64	LEU	0	0.046	0.019	30.469	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	65	ARG	1	0.957	0.982	32.298	0.011	0.011	0.000	0.000	0.000	0.000
60	A	66	ILE	0	-0.052	-0.030	33.192	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	67	LEU	0	0.054	0.016	28.614	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	68	GLN	0	0.025	0.032	27.511	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	69	LYS	1	0.949	0.982	28.540	0.019	0.019	0.000	0.000	0.000	0.000
64	A	70	HIS	0	0.021	0.016	26.233	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	71	TRP	0	-0.011	-0.014	24.146	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	72	SER	0	-0.055	-0.020	23.836	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	73	THR	0	-0.085	-0.056	25.743	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	74	TRP	0	-0.034	0.007	23.048	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	75	ILE	0	0.041	0.027	18.419	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	76	THR	0	-0.030	-0.015	21.098	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	77	GLU	-1	-0.879	-0.955	17.428	-0.142	-0.142	0.000	0.000	0.000	0.000
72	A	78	GLN	0	0.001	-0.019	18.593	-0.016	-0.016	0.000	0.000	0.000	0.000
73	A	79	ASP	-1	-0.765	-0.869	19.501	-0.065	-0.065	0.000	0.000	0.000	0.000
74	A	80	PHE	0	0.053	0.021	12.261	0.001	0.001	0.000	0.000	0.000	0.000
75	A	81	LYS	1	0.869	0.941	15.713	0.108	0.108	0.000	0.000	0.000	0.000
76	A	82	GLN	0	-0.026	-0.017	17.828	0.003	0.003	0.000	0.000	0.000	0.000
77	A	83	ILE	0	0.027	0.016	14.290	0.004	0.004	0.000	0.000	0.000	0.000
78	A	84	SER	0	-0.004	0.002	13.710	0.008	0.008	0.000	0.000	0.000	0.000
79	A	85	ASN	0	-0.036	-0.028	15.220	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	86	LEU	0	-0.057	-0.010	18.549	0.009	0.009	0.000	0.000	0.000	0.000
81	A	87	GLY	0	-0.006	0.002	16.405	0.013	0.013	0.000	0.000	0.000	0.000
82	A	88	LEU	0	-0.065	-0.015	14.432	0.005	0.005	0.000	0.000	0.000	0.000
83	A	89	ASN	0	0.013	-0.002	9.249	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	90	PHE	0	0.022	-0.002	8.032	-0.101	-0.101	0.000	0.000	0.000	0.000
85	A	91	VAL	0	-0.022	-0.001	10.185	0.024	0.024	0.000	0.000	0.000	0.000
86	A	92	ARG	1	0.789	0.897	11.077	-0.088	-0.088	0.000	0.000	0.000	0.000
87	A	93	ILE	0	0.005	-0.022	12.871	-0.018	-0.018	0.000	0.000	0.000	0.000
88	A	94	PRO	0	-0.003	0.009	15.416	0.010	0.010	0.000	0.000	0.000	0.000
89	A	95	ILE	0	-0.021	-0.012	17.645	-0.016	-0.016	0.000	0.000	0.000	0.000
90	A	96	GLY	0	0.059	0.035	20.019	0.012	0.012	0.000	0.000	0.000	0.000
91	A	97	TYR	0	-0.045	-0.056	22.592	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	98	TRP	0	0.018	0.021	23.839	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	99	ALA	0	-0.042	-0.007	21.893	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	100	PHE	0	-0.069	-0.049	17.843	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	101	GLN	0	-0.033	-0.016	23.647	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	102	LEU	0	-0.041	-0.018	26.914	0.002	0.002	0.000	0.000	0.000	0.000
97	A	103	LEU	0	0.008	0.002	30.276	0.001	0.001	0.000	0.000	0.000	0.000
98	A	104	ASP	-1	-0.867	-0.934	32.808	0.011	0.011	0.000	0.000	0.000	0.000
99	A	105	ASN	0	-0.091	-0.061	36.339	0.000	0.000	0.000	0.000	0.000	0.000
100	A	106	ASP	-1	-0.756	-0.841	31.527	0.018	0.018	0.000	0.000	0.000	0.000
101	A	107	PRO	0	-0.053	-0.023	34.009	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	108	TYR	0	0.042	0.024	29.769	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	109	VAL	0	-0.024	-0.008	30.092	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	110	GLN	0	-0.007	-0.008	26.817	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	111	GLY	0	0.010	-0.008	25.732	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	112	GLN	0	0.059	0.021	21.937	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	113	VAL	0	0.028	0.024	18.938	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	114	GLN	0	-0.010	0.000	19.195	-0.013	-0.013	0.000	0.000	0.000	0.000
109	A	115	TYR	0	-0.019	-0.030	19.761	-0.013	-0.013	0.000	0.000	0.000	0.000
110	A	116	LEU	0	0.012	0.019	14.318	-0.011	-0.011	0.000	0.000	0.000	0.000
111	A	117	GLU	-1	-0.809	-0.894	15.007	-0.098	-0.098	0.000	0.000	0.000	0.000
112	A	118	LYS	1	0.889	0.955	15.052	0.055	0.055	0.000	0.000	0.000	0.000
113	A	119	ALA	0	0.013	0.009	14.724	-0.018	-0.018	0.000	0.000	0.000	0.000
114	A	120	LEU	0	0.008	0.015	9.814	-0.025	-0.025	0.000	0.000	0.000	0.000
115	A	121	GLY	0	0.019	0.015	10.514	-0.058	-0.058	0.000	0.000	0.000	0.000
116	A	122	TRP	0	-0.014	-0.024	12.656	-0.014	-0.014	0.000	0.000	0.000	0.000
117	A	123	ALA	0	0.031	0.023	9.108	0.001	0.001	0.000	0.000	0.000	0.000
118	A	124	ARG	1	0.827	0.903	7.899	0.437	0.437	0.000	0.000	0.000	0.000
119	A	125	LYS	1	0.843	0.932	9.247	0.167	0.167	0.000	0.000	0.000	0.000
120	A	126	ASN	0	-0.073	-0.056	11.639	0.032	0.032	0.000	0.000	0.000	0.000
121	A	127	ASN	0	-0.001	0.014	7.677	-0.082	-0.082	0.000	0.000	0.000	0.000
122	A	128	ILE	0	-0.016	0.012	8.599	-0.016	-0.016	0.000	0.000	0.000	0.000
123	A	129	ARG	1	0.815	0.911	2.327	1.259	2.340	0.715	-0.505	-1.291	0.000
124	A	130	VAL	0	0.024	-0.004	6.069	0.127	0.127	0.000	0.000	0.000	0.000
125	A	131	TRP	0	-0.003	0.015	7.528	0.020	0.020	0.000	0.000	0.000	0.000
126	A	132	ILE	0	0.003	-0.005	10.180	-0.056	-0.056	0.000	0.000	0.000	0.000
127	A	133	ASP	-1	-0.770	-0.868	12.707	0.125	0.125	0.000	0.000	0.000	0.000
128	A	134	LEU	0	0.006	0.021	15.794	-0.024	-0.024	0.000	0.000	0.000	0.000
129	A	135	HIS	1	0.824	0.874	18.883	-0.047	-0.047	0.000	0.000	0.000	0.000
130	A	136	GLY	0	0.031	0.025	21.391	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	137	ALA	0	-0.011	0.005	24.146	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	138	PRO	0	0.023	0.011	25.861	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	139	GLY	0	0.012	-0.002	29.191	0.003	0.003	0.000	0.000	0.000	0.000
134	A	140	SER	0	0.002	0.007	29.159	0.001	0.001	0.000	0.000	0.000	0.000
135	A	141	GLN	0	0.000	-0.041	24.151	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	142	ASN	0	-0.002	-0.025	26.365	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	143	GLY	0	0.050	0.063	30.038	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	144	PHE	0	0.021	0.010	27.725	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	145	ASP	-1	-0.883	-0.956	30.379	0.021	0.021	0.000	0.000	0.000	0.000
140	A	146	ASN	0	-0.011	-0.002	25.819	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	147	SER	0	-0.005	0.004	25.694	0.001	0.001	0.000	0.000	0.000	0.000
142	A	148	GLY	0	0.001	-0.011	27.220	0.000	0.000	0.000	0.000	0.000	0.000
143	A	149	LEU	0	-0.094	-0.051	29.388	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	150	ARG	1	0.831	0.907	32.444	-0.016	-0.016	0.000	0.000	0.000	0.000
145	A	151	ASP	-1	-0.849	-0.916	34.332	0.023	0.023	0.000	0.000	0.000	0.000
146	A	152	SER	0	-0.046	-0.024	34.352	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	153	TYR	0	0.028	0.009	33.093	0.001	0.001	0.000	0.000	0.000	0.000
148	A	154	ASN	0	0.017	0.017	33.440	0.002	0.002	0.000	0.000	0.000	0.000
149	A	155	PHE	0	0.034	0.040	25.442	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	156	GLN	0	-0.016	-0.007	29.335	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	157	ASN	0	-0.073	-0.051	32.102	0.000	0.000	0.000	0.000	0.000	0.000
152	A	158	GLY	0	-0.001	-0.004	34.041	0.000	0.000	0.000	0.000	0.000	0.000
153	A	159	ASP	-1	-0.874	-0.937	32.794	0.037	0.037	0.000	0.000	0.000	0.000
154	A	160	ASN	0	-0.005	-0.010	30.385	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	161	THR	0	0.000	0.009	26.854	0.004	0.004	0.000	0.000	0.000	0.000
156	A	162	GLN	0	0.036	0.009	26.637	0.005	0.005	0.000	0.000	0.000	0.000
157	A	163	VAL	0	0.014	0.021	26.883	0.001	0.001	0.000	0.000	0.000	0.000
158	A	164	THR	0	-0.002	-0.032	22.761	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	165	LEU	0	0.022	0.011	22.017	0.004	0.004	0.000	0.000	0.000	0.000
160	A	166	ASN	0	-0.023	0.000	22.139	0.006	0.006	0.000	0.000	0.000	0.000
161	A	167	VAL	0	-0.009	-0.004	20.775	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	168	LEU	0	0.009	0.002	17.279	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	169	ASN	0	0.042	0.020	17.593	0.012	0.012	0.000	0.000	0.000	0.000
164	A	170	THR	0	-0.062	-0.019	18.512	-0.009	-0.009	0.000	0.000	0.000	0.000
165	A	171	ILE	0	-0.004	-0.002	14.126	-0.015	-0.015	0.000	0.000	0.000	0.000
166	A	172	PHE	0	-0.014	-0.014	13.796	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	173	LYS	1	0.932	0.961	13.736	-0.034	-0.034	0.000	0.000	0.000	0.000
168	A	174	LYS	1	0.832	0.931	15.188	0.032	0.032	0.000	0.000	0.000	0.000
169	A	175	TYR	0	-0.039	-0.059	11.089	-0.025	-0.025	0.000	0.000	0.000	0.000
170	A	176	GLY	0	0.042	0.038	9.525	-0.009	-0.009	0.000	0.000	0.000	0.000
171	A	177	GLY	0	0.081	0.053	9.988	0.055	0.055	0.000	0.000	0.000	0.000
172	A	178	ASN	0	-0.027	-0.028	8.692	-0.081	-0.081	0.000	0.000	0.000	0.000
173	A	179	GLU	-1	-0.874	-0.932	8.550	-0.269	-0.269	0.000	0.000	0.000	0.000
174	A	180	TYR	0	-0.004	-0.021	7.758	-0.032	-0.032	0.000	0.000	0.000	0.000
175	A	181	SER	0	-0.009	0.015	4.857	-0.196	-0.085	-0.001	-0.027	-0.083	0.000
176	A	182	ASP	-1	-0.802	-0.880	2.380	-3.735	-2.844	2.853	-1.788	-1.956	-0.017
177	A	183	VAL	0	-0.061	-0.032	3.274	-0.358	0.049	0.127	-0.035	-0.498	-0.004
178	A	184	VAL	0	-0.007	-0.011	4.755	0.088	0.129	-0.001	-0.009	-0.031	0.000
179	A	185	ILE	0	-0.007	-0.002	2.221	-0.228	-0.192	1.392	-0.375	-1.052	0.000
180	A	186	GLY	0	-0.003	-0.008	4.705	0.285	0.291	-0.001	-0.006	0.002	0.000
181	A	187	ILE	0	-0.012	0.002	8.309	-0.155	-0.155	0.000	0.000	0.000	0.000
182	A	188	GLH	0	-0.035	-0.057	11.537	0.027	0.027	0.000	0.000	0.000	0.000
183	A	189	LEU	0	-0.014	-0.014	14.564	-0.038	-0.038	0.000	0.000	0.000	0.000
184	A	190	LEU	0	0.010	-0.011	17.506	-0.022	-0.022	0.000	0.000	0.000	0.000
185	A	191	ASN	0	0.009	0.022	20.255	0.019	0.019	0.000	0.000	0.000	0.000
186	A	192	GLU	-1	-0.855	-0.898	21.079	0.057	0.057	0.000	0.000	0.000	0.000
187	A	193	PRO	0	0.023	0.016	22.964	-0.011	-0.011	0.000	0.000	0.000	0.000
188	A	194	LEU	0	0.029	0.006	26.050	0.004	0.004	0.000	0.000	0.000	0.000
189	A	195	GLY	0	0.036	0.004	28.558	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	196	PRO	0	-0.030	-0.022	29.946	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	197	VAL	0	-0.028	-0.003	32.772	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	198	LEU	0	-0.051	-0.004	28.667	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	199	ASN	0	0.011	0.000	32.591	0.004	0.004	0.000	0.000	0.000	0.000
194	A	200	MET	0	0.069	0.015	27.237	0.003	0.003	0.000	0.000	0.000	0.000
195	A	201	ASP	-1	-0.882	-0.922	29.039	0.085	0.085	0.000	0.000	0.000	0.000
196	A	202	LYS	1	0.899	0.938	29.530	-0.051	-0.051	0.000	0.000	0.000	0.000
197	A	203	LEU	0	-0.006	0.006	24.778	0.002	0.002	0.000	0.000	0.000	0.000
198	A	204	LYS	1	0.959	0.985	24.904	-0.102	-0.102	0.000	0.000	0.000	0.000
199	A	205	GLN	0	-0.021	-0.011	24.612	0.010	0.010	0.000	0.000	0.000	0.000
200	A	206	PHE	0	0.013	0.008	21.945	0.005	0.005	0.000	0.000	0.000	0.000
201	A	207	PHE	0	0.000	-0.013	20.772	0.008	0.008	0.000	0.000	0.000	0.000
202	A	208	LEU	0	0.004	0.011	20.106	0.020	0.020	0.000	0.000	0.000	0.000
203	A	209	ASP	-1	-0.866	-0.925	21.245	0.109	0.109	0.000	0.000	0.000	0.000
204	A	210	GLY	0	-0.018	-0.014	19.320	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	211	TYR	0	0.023	0.013	14.829	0.026	0.026	0.000	0.000	0.000	0.000
206	A	212	ASN	0	0.014	-0.008	16.968	0.028	0.028	0.000	0.000	0.000	0.000
207	A	213	SER	0	-0.024	-0.008	19.007	-0.009	-0.009	0.000	0.000	0.000	0.000
208	A	214	LEU	0	-0.011	0.009	11.404	-0.019	-0.019	0.000	0.000	0.000	0.000
209	A	215	ARG	1	0.831	0.924	11.018	-0.533	-0.533	0.000	0.000	0.000	0.000
210	A	216	GLN	0	-0.035	-0.023	15.510	-0.017	-0.017	0.000	0.000	0.000	0.000
211	A	217	THR	0	-0.137	-0.074	14.959	-0.025	-0.025	0.000	0.000	0.000	0.000
212	A	218	GLY	0	0.003	0.004	14.444	-0.029	-0.029	0.000	0.000	0.000	0.000
213	A	219	SER	0	-0.073	-0.024	10.123	0.045	0.045	0.000	0.000	0.000	0.000
214	A	220	VAL	0	0.035	0.005	6.283	0.006	0.006	0.000	0.000	0.000	0.000
215	A	221	THR	0	-0.045	-0.022	6.552	0.356	0.356	0.000	0.000	0.000	0.000
216	A	222	PRO	0	-0.015	-0.003	6.047	-0.231	-0.231	0.000	0.000	0.000	0.000
217	A	223	VAL	0	0.020	0.020	8.964	-0.145	-0.145	0.000	0.000	0.000	0.000
218	A	224	ILE	0	-0.020	-0.002	9.884	0.025	0.025	0.000	0.000	0.000	0.000
219	A	225	ILE	0	0.030	0.002	13.724	-0.051	-0.051	0.000	0.000	0.000	0.000
220	A	226	HIS	0	0.081	0.050	17.510	0.007	0.007	0.000	0.000	0.000	0.000
221	A	227	ASP	-1	-0.794	-0.872	19.784	0.117	0.117	0.000	0.000	0.000	0.000
222	A	228	ALA	0	0.024	0.006	22.603	-0.008	-0.008	0.000	0.000	0.000	0.000
223	A	229	PHE	0	-0.059	-0.032	25.377	-0.009	-0.009	0.000	0.000	0.000	0.000
224	A	230	GLN	0	-0.106	-0.036	26.520	-0.009	-0.009	0.000	0.000	0.000	0.000
225	A	231	VAL	0	0.011	0.008	27.268	0.002	0.002	0.000	0.000	0.000	0.000
226	A	232	PHE	0	0.041	0.006	23.303	0.007	0.007	0.000	0.000	0.000	0.000
227	A	233	GLY	0	-0.014	-0.010	25.073	-0.008	-0.008	0.000	0.000	0.000	0.000
228	A	234	TYR	0	-0.050	-0.021	25.912	0.003	0.003	0.000	0.000	0.000	0.000
229	A	235	TRP	0	-0.022	-0.037	21.893	0.000	0.000	0.000	0.000	0.000	0.000
230	A	236	ASN	0	0.062	0.034	22.675	0.026	0.026	0.000	0.000	0.000	0.000
231	A	237	ASN	0	-0.062	-0.028	23.270	0.016	0.016	0.000	0.000	0.000	0.000
232	A	238	PHE	0	0.006	0.004	21.400	-0.009	-0.009	0.000	0.000	0.000	0.000
233	A	239	LEU	0	0.007	0.001	17.755	0.019	0.019	0.000	0.000	0.000	0.000
234	A	240	THR	0	0.025	0.018	18.894	0.033	0.033	0.000	0.000	0.000	0.000
235	A	241	VAL	0	0.084	0.029	16.504	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	242	ALA	0	-0.061	-0.024	19.163	-0.013	-0.013	0.000	0.000	0.000	0.000
237	A	243	GLU	-1	-0.929	-0.956	22.147	0.142	0.142	0.000	0.000	0.000	0.000
238	A	244	GLY	0	-0.027	-0.009	19.442	-0.006	-0.006	0.000	0.000	0.000	0.000
239	A	245	GLN	0	-0.050	-0.024	17.517	0.018	0.018	0.000	0.000	0.000	0.000
240	A	246	TRP	0	0.029	0.002	9.324	0.030	0.030	0.000	0.000	0.000	0.000
241	A	247	ASN	0	-0.001	-0.014	7.299	-0.036	-0.036	0.000	0.000	0.000	0.000
242	A	248	VAL	0	0.016	0.011	11.354	-0.012	-0.012	0.000	0.000	0.000	0.000
243	A	249	VAL	0	0.002	0.012	10.463	0.016	0.016	0.000	0.000	0.000	0.000
244	A	250	VAL	0	0.005	0.004	13.761	-0.042	-0.042	0.000	0.000	0.000	0.000
245	A	251	ASP	-1	-0.788	-0.849	15.915	0.155	0.155	0.000	0.000	0.000	0.000
246	A	252	HIS	1	0.762	0.829	17.463	-0.171	-0.171	0.000	0.000	0.000	0.000
247	A	253	HIS	1	0.730	0.834	18.983	-0.103	-0.103	0.000	0.000	0.000	0.000
248	A	254	HIS	0	0.002	0.002	22.582	0.008	0.008	0.000	0.000	0.000	0.000
249	A	255	TYR	0	0.017	-0.021	24.000	-0.008	-0.008	0.000	0.000	0.000	0.000
250	A	256	GLN	0	-0.024	0.009	28.356	0.000	0.000	0.000	0.000	0.000	0.000
251	A	257	VAL	0	0.037	0.008	31.255	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	258	PHE	0	0.001	0.002	29.121	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	259	SER	0	0.011	-0.030	34.326	0.000	0.000	0.000	0.000	0.000	0.000
254	A	260	GLY	0	0.042	0.016	37.492	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	261	GLY	0	0.010	-0.001	40.073	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	262	GLU	-1	-0.910	-0.923	32.814	0.044	0.044	0.000	0.000	0.000	0.000
257	A	263	LEU	0	-0.027	-0.006	36.355	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	264	SER	0	-0.061	-0.019	38.412	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	265	ARG	1	0.915	0.978	33.656	-0.040	-0.040	0.000	0.000	0.000	0.000
260	A	266	ASN	0	0.070	0.043	39.524	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	267	ILE	0	0.053	0.011	34.627	0.003	0.003	0.000	0.000	0.000	0.000
262	A	268	ASN	0	0.024	0.009	36.216	0.001	0.001	0.000	0.000	0.000	0.000
263	A	269	ASP	-1	-0.875	-0.937	36.655	0.031	0.031	0.000	0.000	0.000	0.000
264	A	270	HIS	1	0.823	0.904	33.565	-0.025	-0.025	0.000	0.000	0.000	0.000
265	A	271	ILE	0	0.025	0.018	32.062	0.004	0.004	0.000	0.000	0.000	0.000
266	A	272	SER	0	0.001	0.000	31.939	0.004	0.004	0.000	0.000	0.000	0.000
267	A	273	VAL	0	-0.053	-0.024	30.786	0.004	0.004	0.000	0.000	0.000	0.000
268	A	274	ALA	0	0.012	0.008	28.034	0.006	0.006	0.000	0.000	0.000	0.000
269	A	275	CYS	0	-0.036	-0.017	27.583	0.006	0.006	0.000	0.000	0.000	0.000
270	A	276	ASN	0	-0.051	-0.039	28.370	0.005	0.005	0.000	0.000	0.000	0.000
271	A	277	TRP	0	0.009	0.008	25.189	0.005	0.005	0.000	0.000	0.000	0.000
272	A	278	GLY	0	0.047	0.037	24.019	0.011	0.011	0.000	0.000	0.000	0.000
273	A	279	TRP	0	-0.027	-0.022	24.710	0.013	0.013	0.000	0.000	0.000	0.000
274	A	280	ASP	-1	-0.904	-0.955	26.704	0.088	0.088	0.000	0.000	0.000	0.000
275	A	281	ALA	0	0.025	0.014	21.341	0.008	0.008	0.000	0.000	0.000	0.000
276	A	282	LYS	1	0.858	0.934	19.640	-0.122	-0.122	0.000	0.000	0.000	0.000
277	A	283	LYS	1	0.852	0.935	22.772	-0.082	-0.082	0.000	0.000	0.000	0.000
278	A	284	GLU	-1	-0.828	-0.877	21.534	0.167	0.167	0.000	0.000	0.000	0.000
279	A	285	SER	0	-0.031	-0.016	21.057	0.007	0.007	0.000	0.000	0.000	0.000
280	A	286	HIS	0	-0.052	-0.004	16.905	0.053	0.053	0.000	0.000	0.000	0.000
281	A	287	TRP	0	-0.008	-0.014	9.558	0.065	0.065	0.000	0.000	0.000	0.000
282	A	288	ASN	0	-0.025	-0.017	15.147	-0.022	-0.022	0.000	0.000	0.000	0.000
283	A	289	VAL	0	0.013	0.010	12.221	0.002	0.002	0.000	0.000	0.000	0.000
284	A	290	ALA	0	0.036	0.031	15.707	-0.007	-0.007	0.000	0.000	0.000	0.000
285	A	291	GLY	0	0.020	-0.004	16.358	-0.016	-0.016	0.000	0.000	0.000	0.000
286	A	292	GLU	-1	-0.851	-0.924	17.235	0.043	0.043	0.000	0.000	0.000	0.000
287	A	293	TRP	0	0.051	0.036	19.250	0.004	0.004	0.000	0.000	0.000	0.000
288	A	294	SER	0	-0.013	-0.004	23.112	-0.006	-0.006	0.000	0.000	0.000	0.000
289	A	295	ALA	0	0.039	0.017	25.515	0.003	0.003	0.000	0.000	0.000	0.000
290	A	296	ALA	0	-0.054	-0.010	28.336	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	297	LEU	0	0.008	-0.001	31.023	0.004	0.004	0.000	0.000	0.000	0.000
292	A	298	THR	0	-0.022	-0.013	34.135	0.000	0.000	0.000	0.000	0.000	0.000
293	A	299	ASP	-1	-0.720	-0.879	34.225	0.021	0.021	0.000	0.000	0.000	0.000
294	A	300	CYS	0	0.050	0.014	35.753	0.000	0.000	0.000	0.000	0.000	0.000
295	A	301	ALA	0	-0.015	0.020	33.328	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	302	LYS	1	0.901	0.925	35.277	0.000	0.000	0.000	0.000	0.000	0.000
297	A	303	TRP	0	-0.038	-0.050	35.260	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	304	LEU	0	-0.009	0.020	30.467	0.001	0.001	0.000	0.000	0.000	0.000
299	A	305	ASN	0	-0.023	-0.014	32.839	0.005	0.005	0.000	0.000	0.000	0.000
300	A	306	GLY	0	0.020	0.014	35.011	0.002	0.002	0.000	0.000	0.000	0.000
301	A	307	VAL	0	-0.012	-0.017	35.905	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	308	ASN	0	-0.020	-0.011	38.286	0.001	0.001	0.000	0.000	0.000	0.000
303	A	309	ARG	1	0.820	0.927	36.384	-0.021	-0.021	0.000	0.000	0.000	0.000
304	A	310	GLY	0	0.030	0.025	40.080	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	311	ALA	0	0.018	0.014	39.523	0.002	0.002	0.000	0.000	0.000	0.000
306	A	312	ARG	1	0.808	0.869	35.890	-0.028	-0.028	0.000	0.000	0.000	0.000
307	A	313	TYR	0	0.028	0.011	39.402	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	314	GLU	-1	-0.868	-0.941	41.396	0.008	0.008	0.000	0.000	0.000	0.000
309	A	315	GLY	0	-0.026	-0.007	44.348	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	316	ALA	0	-0.044	-0.018	44.190	0.000	0.000	0.000	0.000	0.000	0.000
311	A	317	TYR	0	-0.022	-0.034	38.138	0.000	0.000	0.000	0.000	0.000	0.000
312	A	318	ASP	-1	-0.857	-0.929	39.793	0.029	0.029	0.000	0.000	0.000	0.000
313	A	319	ASN	0	-0.069	-0.027	42.768	0.000	0.000	0.000	0.000	0.000	0.000
314	A	320	ALA	0	-0.004	0.016	42.492	0.000	0.000	0.000	0.000	0.000	0.000
315	A	321	PRO	0	-0.005	-0.010	44.455	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	322	TYR	0	-0.028	-0.016	45.355	0.000	0.000	0.000	0.000	0.000	0.000
317	A	323	ILE	0	-0.052	-0.013	41.426	0.000	0.000	0.000	0.000	0.000	0.000
318	A	324	GLY	0	0.014	-0.006	44.397	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	325	SER	0	-0.012	-0.005	44.399	0.001	0.001	0.000	0.000	0.000	0.000
320	A	327	GLN	0	-0.035	-0.003	41.324	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	328	PRO	0	0.030	-0.010	42.470	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	329	LEU	0	0.008	0.011	38.343	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	330	LEU	0	-0.047	-0.008	37.476	0.000	0.000	0.000	0.000	0.000	0.000
324	A	331	ASP	-1	-0.838	-0.917	37.010	-0.009	-0.009	0.000	0.000	0.000	0.000
325	A	332	ILE	0	0.007	0.008	32.520	0.000	0.000	0.000	0.000	0.000	0.000
326	A	333	SER	0	-0.105	-0.057	36.511	0.000	0.000	0.000	0.000	0.000	0.000
327	A	334	GLN	0	-0.052	-0.035	39.315	0.001	0.001	0.000	0.000	0.000	0.000
328	A	335	TRP	0	-0.068	-0.019	32.937	0.001	0.001	0.000	0.000	0.000	0.000
329	A	336	SER	0	0.042	0.014	40.121	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	337	ASP	-1	-0.873	-0.952	40.104	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	338	GLU	-1	-0.976	-0.982	39.706	0.009	0.009	0.000	0.000	0.000	0.000
332	A	339	HIS	0	0.052	0.023	35.997	0.002	0.002	0.000	0.000	0.000	0.000
333	A	340	LYS	1	0.937	0.973	35.534	0.006	0.006	0.000	0.000	0.000	0.000
334	A	341	THR	0	-0.014	-0.006	34.665	0.000	0.000	0.000	0.000	0.000	0.000
335	A	342	ASP	-1	-0.887	-0.946	34.967	0.013	0.013	0.000	0.000	0.000	0.000
336	A	343	THR	0	0.001	-0.014	30.843	0.003	0.003	0.000	0.000	0.000	0.000
337	A	344	ARG	1	0.786	0.894	28.909	0.008	0.008	0.000	0.000	0.000	0.000
338	A	345	ARG	1	0.884	0.945	30.113	-0.015	-0.015	0.000	0.000	0.000	0.000
339	A	346	TYR	0	0.008	0.004	29.814	0.005	0.005	0.000	0.000	0.000	0.000
340	A	347	ILE	0	0.010	-0.001	25.038	0.005	0.005	0.000	0.000	0.000	0.000
341	A	348	GLU	-1	-0.697	-0.834	25.753	0.007	0.007	0.000	0.000	0.000	0.000
342	A	349	ALA	0	-0.012	0.004	26.354	0.004	0.004	0.000	0.000	0.000	0.000
343	A	350	GLN	0	-0.031	-0.018	24.432	0.011	0.011	0.000	0.000	0.000	0.000
344	A	351	LEU	0	-0.032	-0.006	20.691	0.008	0.008	0.000	0.000	0.000	0.000
345	A	352	ASP	-1	-0.853	-0.914	21.751	0.035	0.035	0.000	0.000	0.000	0.000
346	A	353	ALA	0	-0.016	-0.020	23.113	0.009	0.009	0.000	0.000	0.000	0.000
347	A	354	PHE	0	-0.030	-0.039	19.323	0.013	0.013	0.000	0.000	0.000	0.000
348	A	355	GLU	-1	-0.796	-0.864	18.048	0.036	0.036	0.000	0.000	0.000	0.000
349	A	356	TYR	0	-0.036	-0.010	18.648	0.010	0.010	0.000	0.000	0.000	0.000
350	A	357	THR	0	-0.055	-0.039	18.212	0.005	0.005	0.000	0.000	0.000	0.000
351	A	358	GLY	0	0.066	0.047	14.375	0.002	0.002	0.000	0.000	0.000	0.000
352	A	359	GLY	0	0.014	0.008	13.557	0.001	0.001	0.000	0.000	0.000	0.000
353	A	360	TRP	0	-0.066	-0.058	15.503	0.010	0.010	0.000	0.000	0.000	0.000
354	A	361	VAL	0	-0.016	-0.015	13.948	-0.019	-0.019	0.000	0.000	0.000	0.000
355	A	362	PHE	0	-0.015	0.015	16.665	0.005	0.005	0.000	0.000	0.000	0.000
356	A	363	TRP	0	-0.044	-0.017	19.491	-0.008	-0.008	0.000	0.000	0.000	0.000
357	A	364	SER	0	0.079	0.003	21.033	0.001	0.001	0.000	0.000	0.000	0.000
358	A	365	TRP	0	-0.056	-0.039	19.195	-0.003	-0.003	0.000	0.000	0.000	0.000
359	A	366	LYS	1	0.876	0.936	21.177	0.036	0.036	0.000	0.000	0.000	0.000
360	A	367	THR	0	-0.016	-0.018	24.651	0.003	0.003	0.000	0.000	0.000	0.000
361	A	368	GLU	-1	-0.833	-0.879	27.913	-0.014	-0.014	0.000	0.000	0.000	0.000
362	A	369	ASN	0	-0.033	-0.027	31.096	0.000	0.000	0.000	0.000	0.000	0.000
363	A	370	ALA	0	0.067	0.051	30.633	0.002	0.002	0.000	0.000	0.000	0.000
364	A	371	PRO	0	0.027	0.005	29.992	0.000	0.000	0.000	0.000	0.000	0.000
365	A	372	GLU	-1	-0.838	-0.926	29.512	0.010	0.010	0.000	0.000	0.000	0.000
366	A	373	TRP	0	0.051	0.010	26.312	0.003	0.003	0.000	0.000	0.000	0.000
367	A	374	SER	0	-0.017	0.008	25.324	-0.002	-0.002	0.000	0.000	0.000	0.000
368	A	375	PHE	0	0.076	0.025	20.345	-0.002	-0.002	0.000	0.000	0.000	0.000
369	A	376	GLN	0	-0.026	-0.007	23.283	0.003	0.003	0.000	0.000	0.000	0.000
370	A	377	THR	0	0.002	0.004	25.066	-0.002	-0.002	0.000	0.000	0.000	0.000
371	A	378	LEU	0	0.038	0.026	26.308	0.000	0.000	0.000	0.000	0.000	0.000
372	A	379	THR	0	-0.010	0.002	24.094	0.000	0.000	0.000	0.000	0.000	0.000
373	A	380	TYR	0	-0.079	-0.044	25.040	-0.002	-0.002	0.000	0.000	0.000	0.000
374	A	381	ASN	0	-0.058	-0.033	29.248	0.001	0.001	0.000	0.000	0.000	0.000
375	A	382	GLY	0	0.002	0.015	30.113	0.002	0.002	0.000	0.000	0.000	0.000
376	A	383	LEU	0	-0.031	-0.022	29.997	0.002	0.002	0.000	0.000	0.000	0.000
377	A	384	PHE	0	0.001	-0.002	21.257	0.005	0.005	0.000	0.000	0.000	0.000
378	A	385	PRO	0	-0.054	-0.013	24.306	-0.005	-0.005	0.000	0.000	0.000	0.000
379	A	386	GLN	0	-0.002	0.003	21.184	-0.010	-0.010	0.000	0.000	0.000	0.000
380	A	387	PRO	0	0.051	0.008	22.222	0.001	0.001	0.000	0.000	0.000	0.000
381	A	388	VAL	0	0.027	0.012	18.177	0.006	0.006	0.000	0.000	0.000	0.000
382	A	389	THR	0	-0.018	-0.016	20.292	0.006	0.006	0.000	0.000	0.000	0.000
383	A	390	ASP	-1	-0.908	-0.934	22.816	-0.010	-0.010	0.000	0.000	0.000	0.000
384	A	391	ARG	1	0.780	0.868	22.687	-0.006	-0.006	0.000	0.000	0.000	0.000
385	A	392	GLN	0	-0.026	-0.020	28.922	0.001	0.001	0.000	0.000	0.000	0.000
386	A	393	PHE	0	-0.067	-0.042	31.345	0.001	0.001	0.000	0.000	0.000	0.000
387	A	394	PRO	0	0.024	0.004	30.323	0.003	0.003	0.000	0.000	0.000	0.000
388	A	395	ASN	0	-0.013	-0.007	29.770	0.004	0.004	0.000	0.000	0.000	0.000
389	A	396	GLN	0	0.017	-0.001	30.567	0.000	0.000	0.000	0.000	0.000	0.000
390	A	398	GLY	0	0.006	0.015	30.842	0.002	0.002	0.000	0.000	0.000	0.000
391	A	399	PHE	0	-0.018	-0.011	26.100	0.003	0.003	0.000	0.000	0.000	0.000
392	A	400	HIS	0	-0.009	0.020	25.995	-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:7:ALA)