FMO DATABASE

FMODB ID: LN1N9

Calculation Name: 2B8N-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2B8N

Chain ID: A

ChEMBL ID:

UniProt ID: Q9X1S1

Base Structure: X-ray

Registration Date: 2023-09-24

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	414
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6653166.146517
FMO2-HF: Nuclear repulsion	6499730.784959
FMO2-HF: Total energy	-153435.361558
FMO2-MP2: Total energy	-153890.51109

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:4:PRO)

Summations of interaction energy for fragment #1(A:4:PRO)

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.
-7.955	-3.381	1.24	-1.869	-3.945	0.004

Interaction energy analysis for fragmet #1(A:4:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / q_NPA : 0.001

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	6	SER	0	-0.028	-0.028	2.199	-0.702	2.401	1.196	-1.403	-2.897	0.000
4	A	7	LEU	0	0.048	0.031	3.317	-3.835	-2.536	0.045	-0.436	-0.907	0.004
5	A	8	LYS	1	1.042	1.023	4.701	-1.133	-0.961	-0.001	-0.030	-0.141	0.000
6	A	9	LYS	1	0.897	0.946	6.222	-1.111	-1.111	0.000	0.000	0.000	0.000
7	A	10	LEU	0	0.025	0.020	7.882	-0.272	-0.272	0.000	0.000	0.000	0.000
8	A	11	ALA	0	0.043	0.015	9.147	-0.223	-0.223	0.000	0.000	0.000	0.000
9	A	12	ILE	0	-0.011	-0.002	10.679	-0.136	-0.136	0.000	0.000	0.000	0.000
10	A	13	GLU	-1	-0.952	-0.972	12.624	0.462	0.462	0.000	0.000	0.000	0.000
11	A	14	ILE	0	0.017	0.016	12.620	-0.066	-0.066	0.000	0.000	0.000	0.000
12	A	15	VAL	0	0.018	0.041	14.851	-0.061	-0.061	0.000	0.000	0.000	0.000
13	A	16	LYS	1	0.916	0.947	16.062	-0.290	-0.290	0.000	0.000	0.000	0.000
14	A	17	LYS	1	0.944	0.966	18.386	-0.298	-0.298	0.000	0.000	0.000	0.000
15	A	18	SER	0	-0.005	-0.043	18.870	-0.022	-0.022	0.000	0.000	0.000	0.000
16	A	19	ILE	0	-0.003	-0.003	21.192	-0.022	-0.022	0.000	0.000	0.000	0.000
17	A	20	GLU	-1	-0.919	-0.959	22.471	0.196	0.196	0.000	0.000	0.000	0.000
18	A	21	ALA	0	-0.012	0.009	24.863	-0.013	-0.013	0.000	0.000	0.000	0.000
19	A	22	VAL	0	-0.037	-0.016	26.565	-0.012	-0.012	0.000	0.000	0.000	0.000
20	A	23	PHE	0	0.012	0.011	25.324	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	24	PRO	0	0.039	0.008	29.801	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	25	ASP	-1	-0.869	-0.935	32.419	0.090	0.090	0.000	0.000	0.000	0.000
23	A	26	ARG	1	0.902	0.942	25.198	-0.164	-0.164	0.000	0.000	0.000	0.000
24	A	27	ALA	0	0.001	0.005	32.162	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	28	VAL	0	0.014	0.006	33.439	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	29	LYS	1	0.833	0.916	35.165	-0.090	-0.090	0.000	0.000	0.000	0.000
27	A	30	GLU	-1	-0.867	-0.925	30.668	0.121	0.121	0.000	0.000	0.000	0.000
28	A	31	THR	0	-0.058	-0.032	35.396	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	32	LEU	0	-0.001	-0.012	38.347	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	33	PRO	0	-0.016	-0.006	39.545	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	34	LYS	1	0.931	0.965	36.296	-0.083	-0.083	0.000	0.000	0.000	0.000
32	A	35	LEU	0	-0.023	-0.003	42.548	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	36	ASN	0	-0.055	-0.012	45.385	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	37	LEU	0	0.008	0.013	46.398	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	38	ASP	-1	-0.872	-0.952	49.327	0.042	0.042	0.000	0.000	0.000	0.000
36	A	39	ARG	1	0.771	0.872	52.551	-0.032	-0.032	0.000	0.000	0.000	0.000
37	A	40	VAL	0	0.041	0.034	48.484	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	41	ILE	0	0.023	0.019	52.018	0.000	0.000	0.000	0.000	0.000	0.000
39	A	42	LEU	0	-0.020	-0.004	44.636	0.001	0.001	0.000	0.000	0.000	0.000
40	A	43	VAL	0	0.031	0.003	47.590	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	44	ALA	0	-0.013	0.006	42.504	0.002	0.002	0.000	0.000	0.000	0.000
42	A	45	VAL	0	0.012	0.003	43.271	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	46	GLY	0	0.054	0.023	39.823	0.002	0.002	0.000	0.000	0.000	0.000
44	A	47	LYS	1	0.912	0.971	34.045	-0.050	-0.050	0.000	0.000	0.000	0.000
45	A	48	ALA	0	0.072	0.038	34.709	0.002	0.002	0.000	0.000	0.000	0.000
46	A	49	ALA	0	-0.023	0.002	36.518	0.002	0.002	0.000	0.000	0.000	0.000
47	A	50	TRP	0	0.041	0.010	37.737	0.004	0.004	0.000	0.000	0.000	0.000
48	A	51	ARG	1	0.949	0.964	32.927	-0.076	-0.076	0.000	0.000	0.000	0.000
49	A	52	MET	0	-0.013	0.007	36.975	0.002	0.002	0.000	0.000	0.000	0.000
50	A	53	ALA	0	0.024	0.011	38.555	0.000	0.000	0.000	0.000	0.000	0.000
51	A	54	LYS	1	0.911	0.959	36.475	-0.075	-0.075	0.000	0.000	0.000	0.000
52	A	55	ALA	0	0.012	0.004	37.034	0.000	0.000	0.000	0.000	0.000	0.000
53	A	56	ALA	0	0.027	0.007	39.012	0.000	0.000	0.000	0.000	0.000	0.000
54	A	57	TYR	0	-0.014	-0.004	42.264	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	58	GLU	-1	-0.868	-0.931	38.237	0.073	0.073	0.000	0.000	0.000	0.000
56	A	59	VAL	0	-0.038	-0.005	40.232	0.000	0.000	0.000	0.000	0.000	0.000
57	A	60	LEU	0	-0.031	-0.018	42.704	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	61	GLY	0	0.011	0.003	46.178	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	62	LYS	1	0.832	0.892	47.995	-0.042	-0.042	0.000	0.000	0.000	0.000
60	A	63	LYS	1	0.934	0.989	49.042	-0.049	-0.049	0.000	0.000	0.000	0.000
61	A	64	ILE	0	-0.048	-0.008	46.538	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	65	ARG	1	0.919	0.963	51.110	-0.033	-0.033	0.000	0.000	0.000	0.000
63	A	66	LYS	1	0.891	0.946	52.250	-0.036	-0.036	0.000	0.000	0.000	0.000
64	A	67	GLY	0	0.018	0.022	49.225	0.001	0.001	0.000	0.000	0.000	0.000
65	A	68	VAL	0	-0.009	0.012	48.896	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	69	VAL	0	0.011	0.004	43.377	0.002	0.002	0.000	0.000	0.000	0.000
67	A	70	VAL	0	0.028	0.029	45.215	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	71	THR	0	-0.037	-0.059	39.907	0.003	0.003	0.000	0.000	0.000	0.000
69	A	72	LYS	1	0.862	0.924	37.238	-0.041	-0.041	0.000	0.000	0.000	0.000
70	A	73	TYR	0	-0.024	-0.039	41.323	0.001	0.001	0.000	0.000	0.000	0.000
71	A	74	GLY	0	-0.039	-0.029	40.072	0.001	0.001	0.000	0.000	0.000	0.000
72	A	75	HIS	0	-0.074	-0.034	36.442	0.004	0.004	0.000	0.000	0.000	0.000
73	A	76	SER	0	-0.083	-0.058	38.425	0.003	0.003	0.000	0.000	0.000	0.000
74	A	77	GLU	-1	-0.922	-0.973	35.719	0.069	0.069	0.000	0.000	0.000	0.000
75	A	78	GLY	0	0.006	0.009	40.033	0.001	0.001	0.000	0.000	0.000	0.000
76	A	79	PRO	0	0.010	-0.007	43.464	0.000	0.000	0.000	0.000	0.000	0.000
77	A	80	ILE	0	0.003	0.000	42.194	0.003	0.003	0.000	0.000	0.000	0.000
78	A	81	ASP	-1	-0.856	-0.912	45.482	0.040	0.040	0.000	0.000	0.000	0.000
79	A	82	ASP	-1	-0.882	-0.935	48.436	0.036	0.036	0.000	0.000	0.000	0.000
80	A	83	PHE	0	-0.069	-0.046	45.310	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	84	GLU	-1	-0.785	-0.871	49.694	0.030	0.030	0.000	0.000	0.000	0.000
82	A	85	ILE	0	-0.027	-0.023	44.757	0.001	0.001	0.000	0.000	0.000	0.000
83	A	86	TYR	0	-0.048	-0.056	47.144	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	87	GLU	-1	-0.777	-0.850	42.968	0.042	0.042	0.000	0.000	0.000	0.000
85	A	88	ALA	0	-0.014	-0.019	45.170	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	89	GLY	0	0.013	0.032	44.803	0.001	0.001	0.000	0.000	0.000	0.000
87	A	90	HIS	0	0.066	0.040	37.762	0.001	0.001	0.000	0.000	0.000	0.000
88	A	91	PRO	0	-0.094	-0.048	40.203	0.000	0.000	0.000	0.000	0.000	0.000
89	A	92	VAL	0	0.002	-0.003	42.058	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	93	PRO	0	-0.020	0.007	45.887	0.001	0.001	0.000	0.000	0.000	0.000
91	A	94	ASP	-1	-0.727	-0.858	48.440	0.024	0.024	0.000	0.000	0.000	0.000
92	A	95	GLU	-1	-0.837	-0.943	50.905	0.021	0.021	0.000	0.000	0.000	0.000
93	A	96	ASN	0	-0.022	-0.022	49.620	0.000	0.000	0.000	0.000	0.000	0.000
94	A	97	THR	0	-0.010	0.015	48.156	0.001	0.001	0.000	0.000	0.000	0.000
95	A	98	ILE	0	0.033	0.032	50.550	0.001	0.001	0.000	0.000	0.000	0.000
96	A	99	LYS	1	0.886	0.949	54.216	-0.022	-0.022	0.000	0.000	0.000	0.000
97	A	100	THR	0	-0.027	-0.025	50.045	0.001	0.001	0.000	0.000	0.000	0.000
98	A	101	THR	0	0.027	0.014	51.160	0.001	0.001	0.000	0.000	0.000	0.000
99	A	102	ARG	1	0.972	0.984	52.734	-0.021	-0.021	0.000	0.000	0.000	0.000
100	A	103	ARG	1	0.855	0.931	54.264	-0.028	-0.028	0.000	0.000	0.000	0.000
101	A	104	VAL	0	-0.006	-0.018	50.408	0.000	0.000	0.000	0.000	0.000	0.000
102	A	105	LEU	0	-0.017	-0.025	53.621	0.000	0.000	0.000	0.000	0.000	0.000
103	A	106	GLU	-1	-0.958	-0.963	56.499	0.023	0.023	0.000	0.000	0.000	0.000
104	A	107	LEU	0	-0.110	-0.055	53.090	0.000	0.000	0.000	0.000	0.000	0.000
105	A	108	VAL	0	-0.044	-0.021	53.332	0.001	0.001	0.000	0.000	0.000	0.000
106	A	109	ASP	-1	-0.795	-0.871	56.651	0.024	0.024	0.000	0.000	0.000	0.000
107	A	110	GLN	0	-0.063	-0.048	60.204	0.000	0.000	0.000	0.000	0.000	0.000
108	A	111	LEU	0	-0.003	0.023	56.024	0.001	0.001	0.000	0.000	0.000	0.000
109	A	112	ASN	0	-0.017	-0.024	60.475	0.000	0.000	0.000	0.000	0.000	0.000
110	A	113	GLU	-1	-0.873	-0.957	59.511	0.026	0.026	0.000	0.000	0.000	0.000
111	A	114	ASN	0	-0.066	-0.024	58.648	0.001	0.001	0.000	0.000	0.000	0.000
112	A	115	ASP	-1	-0.861	-0.910	56.586	0.032	0.032	0.000	0.000	0.000	0.000
113	A	116	THR	0	0.002	-0.006	50.353	0.000	0.000	0.000	0.000	0.000	0.000
114	A	117	VAL	0	0.015	0.013	49.609	0.001	0.001	0.000	0.000	0.000	0.000
115	A	118	LEU	0	-0.039	-0.015	43.876	0.001	0.001	0.000	0.000	0.000	0.000
116	A	119	PHE	0	-0.008	-0.016	45.942	0.000	0.000	0.000	0.000	0.000	0.000
117	A	120	LEU	0	-0.002	-0.002	40.890	0.002	0.002	0.000	0.000	0.000	0.000
118	A	121	LEU	0	0.027	0.012	41.022	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	122	SER	0	0.042	0.020	36.401	0.004	0.004	0.000	0.000	0.000	0.000
120	A	123	GLY	0	0.077	0.039	36.365	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	124	GLY	0	-0.025	-0.034	37.512	0.000	0.000	0.000	0.000	0.000	0.000
122	A	125	GLY	0	0.086	0.031	40.209	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	126	SER	0	0.021	0.000	42.994	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	127	SER	0	-0.056	-0.039	43.595	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	128	LEU	0	-0.023	-0.016	41.314	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	129	PHE	0	0.000	0.016	45.632	0.000	0.000	0.000	0.000	0.000	0.000
127	A	130	GLU	-1	-0.768	-0.871	48.118	0.024	0.024	0.000	0.000	0.000	0.000
128	A	131	LEU	0	0.006	-0.004	51.189	0.000	0.000	0.000	0.000	0.000	0.000
129	A	132	PRO	0	0.009	0.013	54.854	0.000	0.000	0.000	0.000	0.000	0.000
130	A	133	LEU	0	-0.009	0.021	57.039	0.000	0.000	0.000	0.000	0.000	0.000
131	A	134	GLU	-1	-0.910	-0.966	60.122	0.016	0.016	0.000	0.000	0.000	0.000
132	A	135	GLY	0	-0.015	0.008	63.407	0.000	0.000	0.000	0.000	0.000	0.000
133	A	136	VAL	0	0.004	0.017	58.320	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	137	SER	0	0.007	0.000	59.167	0.001	0.001	0.000	0.000	0.000	0.000
135	A	138	LEU	0	0.068	0.020	52.174	0.000	0.000	0.000	0.000	0.000	0.000
136	A	139	GLU	-1	-0.902	-0.950	54.426	0.017	0.017	0.000	0.000	0.000	0.000
137	A	140	GLU	-1	-0.826	-0.892	55.411	0.014	0.014	0.000	0.000	0.000	0.000
138	A	141	ILE	0	0.033	0.023	51.864	0.000	0.000	0.000	0.000	0.000	0.000
139	A	142	GLN	0	-0.033	-0.026	50.440	0.000	0.000	0.000	0.000	0.000	0.000
140	A	143	LYS	1	0.923	0.939	51.242	-0.012	-0.012	0.000	0.000	0.000	0.000
141	A	144	LEU	0	0.036	0.021	53.330	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	145	THR	0	0.008	0.007	47.476	0.000	0.000	0.000	0.000	0.000	0.000
143	A	146	SER	0	-0.026	-0.016	48.366	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	147	ALA	0	-0.001	0.005	49.444	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	148	LEU	0	0.042	0.022	50.010	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	149	LEU	0	-0.010	-0.009	43.730	0.000	0.000	0.000	0.000	0.000	0.000
147	A	150	LYS	1	0.874	0.946	46.860	-0.012	-0.012	0.000	0.000	0.000	0.000
148	A	151	SER	0	-0.034	-0.015	48.430	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	152	GLY	0	-0.034	-0.005	46.513	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	153	ALA	0	-0.047	-0.008	47.531	0.000	0.000	0.000	0.000	0.000	0.000
151	A	154	SER	0	0.016	-0.003	45.003	0.001	0.001	0.000	0.000	0.000	0.000
152	A	155	ILE	0	0.043	0.007	41.465	0.000	0.000	0.000	0.000	0.000	0.000
153	A	156	GLU	-1	-0.867	-0.954	43.172	0.026	0.026	0.000	0.000	0.000	0.000
154	A	157	GLU	-1	-0.785	-0.863	46.710	0.015	0.015	0.000	0.000	0.000	0.000
155	A	158	ILE	0	-0.005	-0.005	45.531	0.000	0.000	0.000	0.000	0.000	0.000
156	A	159	ASN	0	-0.036	-0.029	46.349	0.000	0.000	0.000	0.000	0.000	0.000
157	A	160	THR	0	-0.009	0.002	48.527	0.000	0.000	0.000	0.000	0.000	0.000
158	A	161	VAL	0	0.010	0.010	51.875	0.000	0.000	0.000	0.000	0.000	0.000
159	A	162	ARG	1	0.836	0.904	48.306	-0.023	-0.023	0.000	0.000	0.000	0.000
160	A	163	LYS	1	0.863	0.942	49.308	-0.025	-0.025	0.000	0.000	0.000	0.000
161	A	164	HIS	1	0.776	0.888	52.731	-0.020	-0.020	0.000	0.000	0.000	0.000
162	A	165	LEU	0	-0.012	-0.003	54.704	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	166	SER	0	-0.040	-0.046	52.938	0.000	0.000	0.000	0.000	0.000	0.000
164	A	167	GLN	0	0.006	-0.023	55.275	0.000	0.000	0.000	0.000	0.000	0.000
165	A	168	VAL	0	-0.012	-0.003	50.796	0.000	0.000	0.000	0.000	0.000	0.000
166	A	169	LYS	1	0.842	0.938	47.572	-0.026	-0.026	0.000	0.000	0.000	0.000
167	A	170	GLY	0	0.031	0.001	50.214	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	171	GLY	0	-0.006	-0.003	50.986	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	172	ARG	1	0.880	0.938	52.473	-0.021	-0.021	0.000	0.000	0.000	0.000
170	A	173	PHE	0	0.008	0.011	49.333	0.000	0.000	0.000	0.000	0.000	0.000
171	A	174	ALA	0	0.011	0.003	51.677	0.000	0.000	0.000	0.000	0.000	0.000
172	A	175	GLU	-1	-0.934	-0.971	53.456	0.023	0.023	0.000	0.000	0.000	0.000
173	A	176	ARG	1	0.792	0.894	56.364	-0.024	-0.024	0.000	0.000	0.000	0.000
174	A	177	VAL	0	-0.003	0.014	52.911	0.000	0.000	0.000	0.000	0.000	0.000
175	A	178	PHE	0	-0.039	0.033	56.279	0.000	0.000	0.000	0.000	0.000	0.000
176	A	179	PRO	0	-0.028	-0.039	58.585	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	180	ALA	0	0.003	0.022	56.011	0.001	0.001	0.000	0.000	0.000	0.000
178	A	181	LYS	1	0.898	0.945	49.259	-0.041	-0.041	0.000	0.000	0.000	0.000
179	A	182	VAL	0	0.019	0.009	48.403	0.001	0.001	0.000	0.000	0.000	0.000
180	A	183	VAL	0	-0.014	-0.013	45.261	0.000	0.000	0.000	0.000	0.000	0.000
181	A	184	ALA	0	-0.002	-0.006	44.040	0.001	0.001	0.000	0.000	0.000	0.000
182	A	185	LEU	0	-0.038	-0.012	39.486	0.002	0.002	0.000	0.000	0.000	0.000
183	A	186	VAL	0	0.001	0.003	37.810	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	187	LEU	0	-0.050	-0.015	31.793	0.004	0.004	0.000	0.000	0.000	0.000
185	A	188	SER	0	-0.048	-0.051	34.471	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	189	ASP	-1	-0.867	-0.949	32.434	0.057	0.057	0.000	0.000	0.000	0.000
187	A	190	VAL	0	0.005	0.017	33.463	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	191	LEU	0	0.032	0.021	30.044	0.004	0.004	0.000	0.000	0.000	0.000
189	A	192	GLY	0	-0.009	-0.009	33.426	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	193	ASP	-1	-0.878	-0.934	34.079	0.065	0.065	0.000	0.000	0.000	0.000
191	A	194	ARG	1	0.963	0.992	36.767	-0.034	-0.034	0.000	0.000	0.000	0.000
192	A	195	LEU	0	0.041	0.003	40.178	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	196	ASP	-1	-0.870	-0.929	42.605	0.032	0.032	0.000	0.000	0.000	0.000
194	A	197	VAL	0	-0.033	-0.014	40.839	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	198	ILE	0	0.031	0.019	37.924	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	199	ALA	0	-0.057	-0.024	41.432	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	200	SER	0	-0.034	-0.030	43.799	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	201	GLY	0	0.032	0.020	45.268	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	202	PRO	0	0.022	0.006	45.869	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	203	ALA	0	-0.012	-0.005	47.641	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	204	TRP	0	0.026	-0.010	45.812	0.002	0.002	0.000	0.000	0.000	0.000
202	A	205	PRO	0	0.018	0.030	49.021	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	206	ASP	-1	-0.730	-0.812	50.595	0.024	0.024	0.000	0.000	0.000	0.000
204	A	207	SER	0	-0.025	-0.023	51.552	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	208	SER	0	-0.049	-0.023	52.762	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	209	THR	0	0.017	-0.021	54.582	0.000	0.000	0.000	0.000	0.000	0.000
207	A	210	SER	0	-0.024	-0.067	57.733	0.000	0.000	0.000	0.000	0.000	0.000
208	A	211	GLU	-1	-0.946	-0.967	60.138	0.013	0.013	0.000	0.000	0.000	0.000
209	A	212	ASP	-1	-0.813	-0.905	55.442	0.017	0.017	0.000	0.000	0.000	0.000
210	A	213	ALA	0	-0.030	-0.020	55.886	0.000	0.000	0.000	0.000	0.000	0.000
211	A	214	LEU	0	-0.012	-0.021	56.931	0.000	0.000	0.000	0.000	0.000	0.000
212	A	215	LYS	1	0.980	0.994	58.325	-0.012	-0.012	0.000	0.000	0.000	0.000
213	A	216	VAL	0	-0.022	0.008	52.781	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	217	LEU	0	-0.019	-0.019	55.695	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	218	GLU	-1	-0.939	-0.959	57.419	0.009	0.009	0.000	0.000	0.000	0.000
216	A	219	LYS	1	0.851	0.954	51.808	-0.013	-0.013	0.000	0.000	0.000	0.000
217	A	220	TYR	0	-0.112	-0.096	50.239	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	221	GLY	0	0.003	0.014	55.695	0.000	0.000	0.000	0.000	0.000	0.000
219	A	222	ILE	0	-0.080	-0.042	53.741	0.000	0.000	0.000	0.000	0.000	0.000
220	A	223	GLU	-1	-0.832	-0.904	58.265	0.010	0.010	0.000	0.000	0.000	0.000
221	A	224	THR	0	-0.069	-0.052	59.326	0.001	0.001	0.000	0.000	0.000	0.000
222	A	225	SER	0	-0.012	-0.035	61.960	0.000	0.000	0.000	0.000	0.000	0.000
223	A	226	GLU	-1	-0.855	-0.937	64.724	0.012	0.012	0.000	0.000	0.000	0.000
224	A	227	SER	0	-0.029	-0.042	64.171	0.000	0.000	0.000	0.000	0.000	0.000
225	A	228	VAL	0	-0.015	0.003	59.671	0.001	0.001	0.000	0.000	0.000	0.000
226	A	229	LYS	1	0.878	0.941	62.145	-0.010	-0.010	0.000	0.000	0.000	0.000
227	A	230	ARG	1	0.927	0.962	63.780	-0.013	-0.013	0.000	0.000	0.000	0.000
228	A	231	ALA	0	0.009	0.013	61.343	0.000	0.000	0.000	0.000	0.000	0.000
229	A	232	ILE	0	-0.003	-0.004	58.550	0.001	0.001	0.000	0.000	0.000	0.000
230	A	233	LEU	0	-0.033	0.005	60.953	0.000	0.000	0.000	0.000	0.000	0.000
231	A	234	GLN	0	-0.051	0.002	61.858	0.000	0.000	0.000	0.000	0.000	0.000
232	A	235	GLU	-1	-0.724	-0.830	58.778	0.019	0.019	0.000	0.000	0.000	0.000
233	A	236	THR	0	-0.070	-0.078	55.369	0.000	0.000	0.000	0.000	0.000	0.000
234	A	237	PRO	0	0.055	0.030	55.018	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	238	LYS	1	0.787	0.892	55.370	-0.020	-0.020	0.000	0.000	0.000	0.000
236	A	239	HIS	0	-0.055	-0.026	55.053	0.001	0.001	0.000	0.000	0.000	0.000
237	A	240	LEU	0	0.027	0.015	51.324	0.000	0.000	0.000	0.000	0.000	0.000
238	A	241	SER	0	0.000	0.000	54.084	0.001	0.001	0.000	0.000	0.000	0.000
239	A	242	ASN	0	-0.048	-0.024	54.429	0.001	0.001	0.000	0.000	0.000	0.000
240	A	243	VAL	0	0.024	0.011	48.172	0.001	0.001	0.000	0.000	0.000	0.000
241	A	244	GLU	-1	-0.860	-0.913	45.956	0.045	0.045	0.000	0.000	0.000	0.000
242	A	245	ILE	0	-0.031	-0.019	41.817	0.001	0.001	0.000	0.000	0.000	0.000
243	A	246	HIS	0	-0.030	-0.023	40.014	0.003	0.003	0.000	0.000	0.000	0.000
244	A	247	LEU	0	-0.011	-0.002	35.819	0.000	0.000	0.000	0.000	0.000	0.000
245	A	248	ILE	0	-0.018	-0.007	35.179	0.003	0.003	0.000	0.000	0.000	0.000
246	A	249	GLY	0	-0.016	-0.025	31.775	0.008	0.008	0.000	0.000	0.000	0.000
247	A	250	ASN	0	0.033	0.014	30.566	0.001	0.001	0.000	0.000	0.000	0.000
248	A	251	VAL	0	0.082	0.036	25.937	0.008	0.008	0.000	0.000	0.000	0.000
249	A	252	GLN	0	-0.005	-0.006	26.467	0.012	0.012	0.000	0.000	0.000	0.000
250	A	253	LYS	1	0.892	0.957	27.108	-0.107	-0.107	0.000	0.000	0.000	0.000
251	A	254	VAL	0	-0.008	-0.002	22.888	0.013	0.013	0.000	0.000	0.000	0.000
252	A	255	CYS	0	-0.021	-0.011	22.483	0.019	0.019	0.000	0.000	0.000	0.000
253	A	256	ASP	-1	-0.899	-0.950	22.596	0.135	0.135	0.000	0.000	0.000	0.000
254	A	257	GLU	-1	-0.888	-0.937	22.442	0.199	0.199	0.000	0.000	0.000	0.000
255	A	258	ALA	0	0.003	-0.001	18.438	0.026	0.026	0.000	0.000	0.000	0.000
256	A	259	LYS	1	0.818	0.900	18.780	-0.102	-0.102	0.000	0.000	0.000	0.000
257	A	260	SER	0	-0.049	-0.030	20.221	0.021	0.021	0.000	0.000	0.000	0.000
258	A	261	LEU	0	0.082	0.040	17.818	0.027	0.027	0.000	0.000	0.000	0.000
259	A	262	ALA	0	-0.040	-0.027	15.645	0.053	0.053	0.000	0.000	0.000	0.000
260	A	263	LYS	1	0.929	0.956	16.046	-0.140	-0.140	0.000	0.000	0.000	0.000
261	A	264	GLU	-1	-0.963	-0.960	18.166	0.274	0.274	0.000	0.000	0.000	0.000
262	A	265	LYS	1	0.873	0.940	13.073	-0.521	-0.521	0.000	0.000	0.000	0.000
263	A	266	GLY	0	-0.012	0.003	13.351	0.076	0.076	0.000	0.000	0.000	0.000
264	A	267	PHE	0	-0.061	-0.029	9.389	0.003	0.003	0.000	0.000	0.000	0.000
265	A	268	ASN	0	-0.060	-0.049	15.078	-0.045	-0.045	0.000	0.000	0.000	0.000
266	A	269	ALA	0	0.014	-0.004	17.036	0.007	0.007	0.000	0.000	0.000	0.000
267	A	270	GLU	-1	-0.851	-0.921	18.805	0.100	0.100	0.000	0.000	0.000	0.000
268	A	271	ILE	0	0.011	0.011	20.436	0.011	0.011	0.000	0.000	0.000	0.000
269	A	272	ILE	0	-0.062	-0.021	21.102	-0.012	-0.012	0.000	0.000	0.000	0.000
270	A	273	THR	0	0.000	-0.014	23.828	-0.009	-0.009	0.000	0.000	0.000	0.000
271	A	274	THR	0	0.023	0.005	24.881	0.006	0.006	0.000	0.000	0.000	0.000
272	A	275	SER	0	-0.004	0.002	27.306	0.000	0.000	0.000	0.000	0.000	0.000
273	A	276	LEU	0	-0.029	-0.011	23.378	-0.006	-0.006	0.000	0.000	0.000	0.000
274	A	277	ASP	-1	-0.856	-0.924	27.655	0.035	0.035	0.000	0.000	0.000	0.000
275	A	278	CYS	0	-0.017	0.004	27.031	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	279	GLU	-1	-0.858	-0.945	27.836	0.005	0.005	0.000	0.000	0.000	0.000
277	A	280	ALA	0	0.052	0.021	24.281	0.000	0.000	0.000	0.000	0.000	0.000
278	A	281	ARG	1	0.911	0.939	23.032	0.018	0.018	0.000	0.000	0.000	0.000
279	A	282	GLU	-1	-0.919	-0.941	23.102	-0.023	-0.023	0.000	0.000	0.000	0.000
280	A	283	ALA	0	0.042	0.012	23.496	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	284	GLY	0	0.015	0.016	19.571	0.006	0.006	0.000	0.000	0.000	0.000
282	A	285	ARG	1	0.950	0.971	18.927	0.049	0.049	0.000	0.000	0.000	0.000
283	A	286	PHE	0	0.015	0.024	20.734	-0.005	-0.005	0.000	0.000	0.000	0.000
284	A	287	ILE	0	0.039	0.017	16.700	0.000	0.000	0.000	0.000	0.000	0.000
285	A	288	ALA	0	0.022	0.005	16.111	0.003	0.003	0.000	0.000	0.000	0.000
286	A	289	SER	0	-0.081	-0.049	17.005	-0.012	-0.012	0.000	0.000	0.000	0.000
287	A	290	ILE	0	0.008	0.012	18.794	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	291	MET	0	-0.027	-0.005	11.204	0.000	0.000	0.000	0.000	0.000	0.000
289	A	292	LYS	1	0.923	0.960	14.725	0.067	0.067	0.000	0.000	0.000	0.000
290	A	293	GLU	-1	-0.794	-0.863	16.450	-0.025	-0.025	0.000	0.000	0.000	0.000
291	A	294	VAL	0	-0.001	0.007	14.319	-0.004	-0.004	0.000	0.000	0.000	0.000
292	A	295	LYS	1	0.848	0.921	9.191	0.244	0.244	0.000	0.000	0.000	0.000
293	A	296	PHE	0	-0.037	-0.041	14.366	-0.014	-0.014	0.000	0.000	0.000	0.000
294	A	297	LYS	1	0.893	0.941	17.401	0.041	0.041	0.000	0.000	0.000	0.000
295	A	298	ASP	-1	-0.841	-0.872	17.085	0.052	0.052	0.000	0.000	0.000	0.000
296	A	299	ARG	1	0.810	0.894	18.876	0.012	0.012	0.000	0.000	0.000	0.000
297	A	300	PRO	0	0.022	-0.002	19.905	-0.009	-0.009	0.000	0.000	0.000	0.000
298	A	301	LEU	0	-0.008	-0.007	17.766	0.006	0.006	0.000	0.000	0.000	0.000
299	A	302	LYS	1	0.975	0.992	18.141	-0.104	-0.104	0.000	0.000	0.000	0.000
300	A	303	LYS	1	0.813	0.929	12.290	0.033	0.033	0.000	0.000	0.000	0.000
301	A	304	PRO	0	-0.011	0.007	10.961	-0.029	-0.029	0.000	0.000	0.000	0.000
302	A	305	ALA	0	0.003	-0.005	12.603	-0.005	-0.005	0.000	0.000	0.000	0.000
303	A	306	ALA	0	0.019	-0.007	12.725	0.055	0.055	0.000	0.000	0.000	0.000
304	A	307	LEU	0	-0.019	-0.006	14.865	-0.030	-0.030	0.000	0.000	0.000	0.000
305	A	308	ILE	0	0.000	0.001	16.761	0.014	0.014	0.000	0.000	0.000	0.000
306	A	309	PHE	0	-0.004	-0.026	17.763	-0.023	-0.023	0.000	0.000	0.000	0.000
307	A	310	GLY	0	0.078	0.035	21.441	0.013	0.013	0.000	0.000	0.000	0.000
308	A	311	GLY	0	-0.035	-0.020	24.221	-0.008	-0.008	0.000	0.000	0.000	0.000
309	A	312	GLU	-1	-0.931	-0.978	26.916	0.050	0.050	0.000	0.000	0.000	0.000
310	A	313	THR	0	-0.027	0.011	24.745	-0.007	-0.007	0.000	0.000	0.000	0.000
311	A	314	VAL	0	0.056	0.026	27.721	0.000	0.000	0.000	0.000	0.000	0.000
312	A	315	VAL	0	-0.015	-0.016	27.266	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	316	HIS	0	0.023	0.025	29.959	0.000	0.000	0.000	0.000	0.000	0.000
314	A	317	VAL	0	-0.025	-0.020	31.435	-0.003	-0.003	0.000	0.000	0.000	0.000
315	A	318	LYS	1	0.853	0.922	31.004	0.010	0.010	0.000	0.000	0.000	0.000
316	A	319	GLY	0	-0.005	0.001	32.112	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	320	ASN	0	-0.042	-0.032	32.633	0.001	0.001	0.000	0.000	0.000	0.000
318	A	321	GLY	0	-0.025	-0.002	28.739	0.000	0.000	0.000	0.000	0.000	0.000
319	A	322	ILE	0	0.003	0.004	26.068	0.005	0.005	0.000	0.000	0.000	0.000
320	A	323	GLY	0	0.025	-0.008	24.860	-0.006	-0.006	0.000	0.000	0.000	0.000
321	A	324	GLY	0	0.039	0.022	24.829	0.005	0.005	0.000	0.000	0.000	0.000
322	A	325	ARG	1	0.867	0.917	24.438	-0.057	-0.057	0.000	0.000	0.000	0.000
323	A	326	ASN	0	-0.032	-0.018	20.583	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	327	GLN	0	-0.023	-0.024	19.686	-0.011	-0.011	0.000	0.000	0.000	0.000
325	A	328	GLU	-1	-0.826	-0.916	19.980	-0.021	-0.021	0.000	0.000	0.000	0.000
326	A	329	LEU	0	-0.013	0.017	18.581	-0.011	-0.011	0.000	0.000	0.000	0.000
327	A	330	ALA	0	0.002	-0.001	15.654	-0.008	-0.008	0.000	0.000	0.000	0.000
328	A	331	LEU	0	0.012	0.004	16.253	-0.022	-0.022	0.000	0.000	0.000	0.000
329	A	332	SER	0	-0.080	-0.066	18.258	-0.020	-0.020	0.000	0.000	0.000	0.000
330	A	333	ALA	0	0.014	0.006	15.588	-0.012	-0.012	0.000	0.000	0.000	0.000
331	A	334	ALA	0	0.016	-0.005	13.670	-0.018	-0.018	0.000	0.000	0.000	0.000
332	A	335	ILE	0	-0.057	-0.011	14.638	-0.028	-0.028	0.000	0.000	0.000	0.000
333	A	336	ALA	0	-0.075	-0.038	17.418	-0.010	-0.010	0.000	0.000	0.000	0.000
334	A	337	LEU	0	-0.021	-0.012	11.640	0.004	0.004	0.000	0.000	0.000	0.000
335	A	338	GLU	-1	-0.806	-0.874	12.489	-0.241	-0.241	0.000	0.000	0.000	0.000
336	A	339	GLY	0	-0.075	-0.055	12.029	0.018	0.018	0.000	0.000	0.000	0.000
337	A	340	ILE	0	-0.030	-0.005	10.562	-0.006	-0.006	0.000	0.000	0.000	0.000
338	A	341	GLU	-1	-0.892	-0.948	7.209	-0.663	-0.663	0.000	0.000	0.000	0.000
339	A	342	GLY	0	-0.020	-0.014	5.463	0.122	0.122	0.000	0.000	0.000	0.000
340	A	343	VAL	0	-0.015	-0.004	6.417	0.219	0.219	0.000	0.000	0.000	0.000
341	A	344	ILE	0	0.006	0.005	5.576	-0.089	-0.089	0.000	0.000	0.000	0.000
342	A	345	LEU	0	0.008	0.013	8.344	0.062	0.062	0.000	0.000	0.000	0.000
343	A	346	CYS	0	-0.054	-0.017	11.972	-0.036	-0.036	0.000	0.000	0.000	0.000
344	A	347	SER	0	-0.017	-0.018	13.735	0.013	0.013	0.000	0.000	0.000	0.000
345	A	348	ALA	0	0.003	-0.018	17.481	0.000	0.000	0.000	0.000	0.000	0.000
346	A	349	GLY	0	0.094	0.045	19.992	0.000	0.000	0.000	0.000	0.000	0.000
347	A	350	THR	0	-0.039	-0.043	23.480	0.005	0.005	0.000	0.000	0.000	0.000
348	A	351	ASP	-1	-0.860	-0.879	24.858	0.070	0.070	0.000	0.000	0.000	0.000
349	A	352	GLY	0	-0.057	-0.033	23.555	0.004	0.004	0.000	0.000	0.000	0.000
350	A	353	THR	0	-0.061	-0.037	24.620	-0.004	-0.004	0.000	0.000	0.000	0.000
351	A	354	ASP	-1	-0.769	-0.857	23.280	0.039	0.039	0.000	0.000	0.000	0.000
352	A	355	GLY	0	0.008	0.009	25.284	-0.006	-0.006	0.000	0.000	0.000	0.000
353	A	356	PRO	0	-0.056	-0.016	28.285	0.005	0.005	0.000	0.000	0.000	0.000
354	A	357	THR	0	-0.044	-0.055	25.187	-0.004	-0.004	0.000	0.000	0.000	0.000
355	A	358	ASP	-1	-0.833	-0.916	24.171	0.041	0.041	0.000	0.000	0.000	0.000
356	A	359	ALA	0	-0.020	0.001	20.546	0.010	0.010	0.000	0.000	0.000	0.000
357	A	360	ALA	0	0.030	0.030	20.099	-0.003	-0.003	0.000	0.000	0.000	0.000
358	A	361	GLY	0	0.029	0.003	19.246	0.000	0.000	0.000	0.000	0.000	0.000
359	A	362	GLY	0	-0.013	0.009	16.194	-0.012	-0.012	0.000	0.000	0.000	0.000
360	A	363	ILE	0	-0.078	-0.043	9.712	0.042	0.042	0.000	0.000	0.000	0.000
361	A	364	VAL	0	-0.009	-0.002	10.843	-0.053	-0.053	0.000	0.000	0.000	0.000
362	A	365	ASP	-1	-0.775	-0.884	5.890	-0.803	-0.803	0.000	0.000	0.000	0.000
363	A	366	GLY	0	0.015	0.018	8.123	0.038	0.038	0.000	0.000	0.000	0.000
364	A	367	SER	0	-0.094	-0.070	7.445	0.034	0.034	0.000	0.000	0.000	0.000
365	A	368	THR	0	0.069	0.033	9.483	0.060	0.060	0.000	0.000	0.000	0.000
366	A	369	ALA	0	0.036	0.014	11.529	0.029	0.029	0.000	0.000	0.000	0.000
367	A	370	LYS	1	0.912	0.956	11.206	0.318	0.318	0.000	0.000	0.000	0.000
368	A	371	THR	0	-0.002	0.010	10.841	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	372	LEU	0	-0.002	-0.008	13.314	0.022	0.022	0.000	0.000	0.000	0.000
370	A	373	LYS	1	0.867	0.917	16.738	0.165	0.165	0.000	0.000	0.000	0.000
371	A	374	ALA	0	-0.044	-0.008	15.521	0.013	0.013	0.000	0.000	0.000	0.000
372	A	375	MET	0	-0.066	-0.023	16.732	0.005	0.005	0.000	0.000	0.000	0.000
373	A	376	GLY	0	-0.020	0.000	19.174	0.014	0.014	0.000	0.000	0.000	0.000
374	A	377	GLU	-1	-0.872	-0.917	20.023	-0.063	-0.063	0.000	0.000	0.000	0.000
375	A	378	ASP	-1	-0.829	-0.947	20.953	-0.091	-0.091	0.000	0.000	0.000	0.000
376	A	379	PRO	0	-0.026	-0.021	18.500	0.010	0.010	0.000	0.000	0.000	0.000
377	A	380	TYR	0	0.004	-0.004	20.977	0.007	0.007	0.000	0.000	0.000	0.000
378	A	381	GLN	0	-0.006	0.003	24.211	0.014	0.014	0.000	0.000	0.000	0.000
379	A	382	TYR	0	-0.036	-0.030	22.296	0.008	0.008	0.000	0.000	0.000	0.000
380	A	383	LEU	0	0.010	0.013	22.172	0.008	0.008	0.000	0.000	0.000	0.000
381	A	384	LYS	1	0.873	0.937	25.109	0.044	0.044	0.000	0.000	0.000	0.000
382	A	385	ASN	0	0.014	0.005	28.018	0.005	0.005	0.000	0.000	0.000	0.000
383	A	386	ASN	0	-0.002	-0.005	27.439	0.002	0.002	0.000	0.000	0.000	0.000
384	A	387	ASP	-1	-0.815	-0.900	25.885	-0.022	-0.022	0.000	0.000	0.000	0.000
385	A	388	SER	0	-0.008	-0.015	21.793	-0.005	-0.005	0.000	0.000	0.000	0.000
386	A	389	TYR	0	0.002	0.000	20.972	-0.014	-0.014	0.000	0.000	0.000	0.000
387	A	390	ASN	0	-0.006	-0.022	20.726	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	391	ALA	0	0.010	0.017	19.456	-0.009	-0.009	0.000	0.000	0.000	0.000
389	A	392	LEU	0	0.017	0.008	15.945	-0.020	-0.020	0.000	0.000	0.000	0.000
390	A	393	LYS	1	0.903	0.965	15.985	0.008	0.008	0.000	0.000	0.000	0.000
391	A	394	LYS	1	0.866	0.939	17.003	0.059	0.059	0.000	0.000	0.000	0.000
392	A	395	SER	0	0.002	-0.011	13.160	-0.014	-0.014	0.000	0.000	0.000	0.000
393	A	396	GLY	0	-0.047	-0.004	12.075	-0.038	-0.038	0.000	0.000	0.000	0.000
394	A	397	ALA	0	0.003	-0.007	11.805	0.000	0.000	0.000	0.000	0.000	0.000
395	A	398	LEU	0	0.005	0.010	13.356	0.024	0.024	0.000	0.000	0.000	0.000
396	A	399	LEU	0	-0.035	-0.012	15.047	0.023	0.023	0.000	0.000	0.000	0.000
397	A	400	ILE	0	0.033	0.006	16.661	-0.008	-0.008	0.000	0.000	0.000	0.000
398	A	401	THR	0	-0.066	-0.046	18.977	0.023	0.023	0.000	0.000	0.000	0.000
399	A	402	GLY	0	0.039	0.033	20.923	0.004	0.004	0.000	0.000	0.000	0.000
400	A	403	PRO	0	0.026	0.013	24.538	0.005	0.005	0.000	0.000	0.000	0.000
401	A	404	THR	0	-0.021	-0.065	24.561	0.002	0.002	0.000	0.000	0.000	0.000
402	A	405	GLY	0	-0.024	-0.002	27.204	0.002	0.002	0.000	0.000	0.000	0.000
403	A	406	THR	0	-0.068	-0.050	27.895	-0.005	-0.005	0.000	0.000	0.000	0.000
404	A	407	ASN	0	0.004	-0.002	29.035	0.002	0.002	0.000	0.000	0.000	0.000
405	A	408	VAL	0	-0.019	0.000	27.132	-0.004	-0.004	0.000	0.000	0.000	0.000
406	A	409	ASN	0	-0.023	-0.003	27.910	0.000	0.000	0.000	0.000	0.000	0.000
407	A	410	ASP	-1	-0.756	-0.839	23.220	0.072	0.072	0.000	0.000	0.000	0.000
408	A	411	LEU	0	0.000	0.000	19.028	0.003	0.003	0.000	0.000	0.000	0.000
409	A	412	ILE	0	-0.058	-0.040	17.042	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	413	ILE	0	0.016	0.014	13.324	0.007	0.007	0.000	0.000	0.000	0.000
411	A	414	GLY	0	0.019	0.003	12.680	-0.010	-0.010	0.000	0.000	0.000	0.000
412	A	415	LEU	0	-0.049	-0.011	8.824	0.021	0.021	0.000	0.000	0.000	0.000
413	A	416	ILE	0	-0.001	-0.001	9.565	-0.073	-0.073	0.000	0.000	0.000	0.000
414	A	417	VAL	0	0.013	0.002	6.108	-0.036	-0.036	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:PRO)