FMO DATABASE

FMODB ID: 98382

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6659081.475078
FMO2-HF: Nuclear repulsion	6505644.122973
FMO2-HF: Total energy	-153437.352105
FMO2-MP2: Total energy	-153892.53758

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.
-8.491	-3.827	0.613	-1.762	-3.515	0.008

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 : 0.010 / q_NPA : 0.002

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	6	SER	0	-0.019	-0.015	2.568	-1.493	1.726	0.564	-1.320	-2.463	0.005
4	A	7	LEU	0	0.043	0.030	3.314	-3.866	-2.607	0.050	-0.409	-0.900	0.003
5	A	8	LYS	1	0.986	0.981	4.624	-1.158	-0.972	-0.001	-0.033	-0.152	0.000
6	A	9	LYS	1	0.844	0.913	6.658	-1.263	-1.263	0.000	0.000	0.000	0.000
7	A	10	LEU	0	0.009	0.013	7.882	-0.266	-0.266	0.000	0.000	0.000	0.000
8	A	11	ALA	0	0.042	0.020	9.051	-0.205	-0.205	0.000	0.000	0.000	0.000
9	A	12	ILE	0	-0.006	-0.001	10.605	-0.119	-0.119	0.000	0.000	0.000	0.000
10	A	13	GLU	-1	-0.882	-0.919	12.608	0.425	0.425	0.000	0.000	0.000	0.000
11	A	14	ILE	0	0.066	0.034	12.652	-0.073	-0.073	0.000	0.000	0.000	0.000
12	A	15	VAL	0	0.013	0.029	15.041	-0.061	-0.061	0.000	0.000	0.000	0.000
13	A	16	LYS	1	0.885	0.932	16.445	-0.299	-0.299	0.000	0.000	0.000	0.000
14	A	17	LYS	1	0.839	0.894	18.335	-0.293	-0.293	0.000	0.000	0.000	0.000
15	A	18	SER	0	0.005	-0.018	18.880	-0.027	-0.027	0.000	0.000	0.000	0.000
16	A	19	ILE	0	-0.026	-0.019	20.805	-0.023	-0.023	0.000	0.000	0.000	0.000
17	A	20	GLU	-1	-0.809	-0.885	22.025	0.213	0.213	0.000	0.000	0.000	0.000
18	A	21	ALA	0	0.010	0.016	24.764	-0.012	-0.012	0.000	0.000	0.000	0.000
19	A	22	VAL	0	-0.052	-0.017	26.545	-0.013	-0.013	0.000	0.000	0.000	0.000
20	A	23	PHE	0	0.012	0.014	25.062	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	24	PRO	0	0.049	0.013	29.709	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	25	ASP	-1	-0.840	-0.907	32.628	0.089	0.089	0.000	0.000	0.000	0.000
23	A	26	ARG	1	0.823	0.884	25.266	-0.154	-0.154	0.000	0.000	0.000	0.000
24	A	27	ALA	0	0.002	0.006	32.052	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	28	VAL	0	0.018	0.009	33.339	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	29	LYS	1	0.806	0.884	35.139	-0.090	-0.090	0.000	0.000	0.000	0.000
27	A	30	GLU	-1	-0.823	-0.879	30.469	0.114	0.114	0.000	0.000	0.000	0.000
28	A	31	THR	0	-0.037	-0.022	35.396	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	32	LEU	0	0.018	-0.002	38.250	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	33	PRO	0	0.000	0.003	39.541	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	34	LYS	1	0.877	0.932	36.070	-0.078	-0.078	0.000	0.000	0.000	0.000
32	A	35	LEU	0	-0.021	-0.004	42.578	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	36	ASN	0	-0.077	-0.022	45.304	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	37	LEU	0	0.023	0.025	46.242	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	38	ASP	-1	-0.811	-0.917	49.287	0.041	0.041	0.000	0.000	0.000	0.000
36	A	39	ARG	1	0.755	0.876	52.551	-0.030	-0.030	0.000	0.000	0.000	0.000
37	A	40	VAL	0	0.033	0.028	48.438	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	41	ILE	0	0.014	0.016	51.919	0.000	0.000	0.000	0.000	0.000	0.000
39	A	42	LEU	0	-0.021	-0.003	44.431	0.001	0.001	0.000	0.000	0.000	0.000
40	A	43	VAL	0	0.027	0.004	47.576	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	44	ALA	0	-0.013	0.006	42.490	0.001	0.001	0.000	0.000	0.000	0.000
42	A	45	VAL	0	0.007	0.001	43.195	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	46	GLY	0	0.061	0.025	39.745	0.001	0.001	0.000	0.000	0.000	0.000
44	A	47	LYS	1	0.880	0.951	32.319	-0.057	-0.057	0.000	0.000	0.000	0.000
45	A	48	ALA	0	0.044	0.021	34.557	0.002	0.002	0.000	0.000	0.000	0.000
46	A	49	ALA	0	-0.024	0.004	36.442	0.002	0.002	0.000	0.000	0.000	0.000
47	A	50	TRP	0	0.049	0.005	37.803	0.002	0.002	0.000	0.000	0.000	0.000
48	A	51	ARG	1	0.801	0.847	33.570	-0.084	-0.084	0.000	0.000	0.000	0.000
49	A	52	MET	0	-0.024	-0.001	36.888	0.002	0.002	0.000	0.000	0.000	0.000
50	A	53	ALA	0	0.023	0.010	38.465	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	54	LYS	1	0.854	0.921	36.721	-0.080	-0.080	0.000	0.000	0.000	0.000
52	A	55	ALA	0	-0.026	-0.011	37.141	0.000	0.000	0.000	0.000	0.000	0.000
53	A	56	ALA	0	0.035	0.008	39.116	0.000	0.000	0.000	0.000	0.000	0.000
54	A	57	TYR	0	-0.059	-0.052	42.264	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	58	GLU	-1	-0.835	-0.896	38.552	0.076	0.076	0.000	0.000	0.000	0.000
56	A	59	VAL	0	-0.047	-0.014	40.264	0.000	0.000	0.000	0.000	0.000	0.000
57	A	60	LEU	0	-0.032	-0.016	42.779	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	61	GLY	0	0.022	0.014	46.336	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	62	LYS	1	0.838	0.888	48.196	-0.042	-0.042	0.000	0.000	0.000	0.000
60	A	63	LYS	1	0.838	0.921	49.317	-0.046	-0.046	0.000	0.000	0.000	0.000
61	A	64	ILE	0	-0.063	-0.020	46.509	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	65	ARG	1	0.925	0.968	51.143	-0.032	-0.032	0.000	0.000	0.000	0.000
63	A	66	LYS	1	0.885	0.945	52.812	-0.036	-0.036	0.000	0.000	0.000	0.000
64	A	67	GLY	0	0.024	0.029	49.172	0.001	0.001	0.000	0.000	0.000	0.000
65	A	68	VAL	0	-0.025	0.008	48.805	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	69	VAL	0	0.010	0.001	43.213	0.002	0.002	0.000	0.000	0.000	0.000
67	A	70	VAL	0	0.023	0.028	45.145	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	71	THR	0	-0.030	-0.042	39.884	0.002	0.002	0.000	0.000	0.000	0.000
69	A	72	LYS	1	0.870	0.927	37.362	-0.043	-0.043	0.000	0.000	0.000	0.000
70	A	73	TYR	0	-0.022	-0.043	41.265	0.002	0.002	0.000	0.000	0.000	0.000
71	A	74	GLY	0	-0.031	-0.016	40.072	0.001	0.001	0.000	0.000	0.000	0.000
72	A	75	HIS	0	-0.079	-0.042	36.366	0.004	0.004	0.000	0.000	0.000	0.000
73	A	76	SER	0	-0.074	-0.050	38.425	0.003	0.003	0.000	0.000	0.000	0.000
74	A	77	GLU	-1	-0.772	-0.850	35.944	0.076	0.076	0.000	0.000	0.000	0.000
75	A	78	GLY	0	0.015	0.015	40.259	0.001	0.001	0.000	0.000	0.000	0.000
76	A	79	PRO	0	0.006	-0.010	43.786	0.000	0.000	0.000	0.000	0.000	0.000
77	A	80	ILE	0	0.015	0.011	42.356	0.003	0.003	0.000	0.000	0.000	0.000
78	A	81	ASP	-1	-0.828	-0.867	45.843	0.042	0.042	0.000	0.000	0.000	0.000
79	A	82	ASP	-1	-0.865	-0.933	48.818	0.037	0.037	0.000	0.000	0.000	0.000
80	A	83	PHE	0	-0.044	-0.035	45.301	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	84	GLU	-1	-0.766	-0.844	49.826	0.031	0.031	0.000	0.000	0.000	0.000
82	A	85	ILE	0	-0.025	-0.023	44.919	0.001	0.001	0.000	0.000	0.000	0.000
83	A	86	TYR	0	-0.039	-0.055	47.104	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	87	GLU	-1	-0.778	-0.860	42.678	0.045	0.045	0.000	0.000	0.000	0.000
85	A	88	ALA	0	-0.022	-0.014	45.110	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	89	GLY	0	0.021	0.032	44.750	0.001	0.001	0.000	0.000	0.000	0.000
87	A	90	HIS	0	0.053	0.044	37.928	0.001	0.001	0.000	0.000	0.000	0.000
88	A	91	PRO	0	-0.077	-0.039	40.097	0.001	0.001	0.000	0.000	0.000	0.000
89	A	92	VAL	0	-0.010	-0.009	42.016	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	93	PRO	0	0.001	0.019	45.846	0.001	0.001	0.000	0.000	0.000	0.000
91	A	94	ASP	-1	-0.743	-0.864	48.393	0.026	0.026	0.000	0.000	0.000	0.000
92	A	95	GLU	-1	-0.806	-0.931	50.859	0.021	0.021	0.000	0.000	0.000	0.000
93	A	96	ASN	0	-0.015	-0.019	49.990	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	97	THR	0	0.003	0.024	48.108	0.001	0.001	0.000	0.000	0.000	0.000
95	A	98	ILE	0	0.013	0.025	50.492	0.000	0.000	0.000	0.000	0.000	0.000
96	A	99	LYS	1	0.837	0.929	53.988	-0.023	-0.023	0.000	0.000	0.000	0.000
97	A	100	THR	0	-0.028	-0.032	49.837	0.000	0.000	0.000	0.000	0.000	0.000
98	A	101	THR	0	0.015	0.003	51.151	0.001	0.001	0.000	0.000	0.000	0.000
99	A	102	ARG	1	0.966	0.982	52.666	-0.021	-0.021	0.000	0.000	0.000	0.000
100	A	103	ARG	1	0.792	0.873	54.193	-0.029	-0.029	0.000	0.000	0.000	0.000
101	A	104	VAL	0	-0.010	-0.019	50.224	0.000	0.000	0.000	0.000	0.000	0.000
102	A	105	LEU	0	-0.014	-0.019	53.544	0.000	0.000	0.000	0.000	0.000	0.000
103	A	106	GLU	-1	-0.902	-0.928	56.422	0.024	0.024	0.000	0.000	0.000	0.000
104	A	107	LEU	0	-0.096	-0.048	53.335	0.000	0.000	0.000	0.000	0.000	0.000
105	A	108	VAL	0	-0.036	-0.020	53.229	0.001	0.001	0.000	0.000	0.000	0.000
106	A	109	ASP	-1	-0.792	-0.866	56.566	0.023	0.023	0.000	0.000	0.000	0.000
107	A	110	GLN	0	-0.077	-0.047	60.121	0.000	0.000	0.000	0.000	0.000	0.000
108	A	111	LEU	0	0.003	0.029	56.202	0.001	0.001	0.000	0.000	0.000	0.000
109	A	112	ASN	0	-0.031	-0.034	60.384	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	113	GLU	-1	-0.860	-0.950	59.415	0.025	0.025	0.000	0.000	0.000	0.000
111	A	114	ASN	0	-0.084	-0.038	58.548	0.002	0.002	0.000	0.000	0.000	0.000
112	A	115	ASP	-1	-0.806	-0.878	56.461	0.031	0.031	0.000	0.000	0.000	0.000
113	A	116	THR	0	0.018	-0.001	50.259	0.000	0.000	0.000	0.000	0.000	0.000
114	A	117	VAL	0	0.015	0.015	49.534	0.001	0.001	0.000	0.000	0.000	0.000
115	A	118	LEU	0	-0.036	-0.015	43.808	0.001	0.001	0.000	0.000	0.000	0.000
116	A	119	PHE	0	-0.003	-0.015	45.712	0.001	0.001	0.000	0.000	0.000	0.000
117	A	120	LEU	0	-0.005	-0.004	40.970	0.002	0.002	0.000	0.000	0.000	0.000
118	A	121	LEU	0	0.022	0.010	40.827	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	122	SER	0	0.038	0.015	36.186	0.004	0.004	0.000	0.000	0.000	0.000
120	A	123	GLY	0	0.084	0.050	36.294	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	124	GLY	0	-0.035	-0.041	37.446	0.000	0.000	0.000	0.000	0.000	0.000
122	A	125	GLY	0	0.094	0.030	40.150	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	126	SER	0	0.006	-0.003	42.935	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	127	SER	0	-0.046	-0.039	43.504	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	128	LEU	0	-0.015	-0.009	41.297	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	129	PHE	0	0.014	0.020	45.572	0.000	0.000	0.000	0.000	0.000	0.000
127	A	130	GLU	-1	-0.787	-0.871	48.053	0.023	0.023	0.000	0.000	0.000	0.000
128	A	131	LEU	0	0.025	0.009	51.129	0.000	0.000	0.000	0.000	0.000	0.000
129	A	132	PRO	0	0.000	0.008	54.935	0.000	0.000	0.000	0.000	0.000	0.000
130	A	133	LEU	0	-0.008	0.017	56.983	0.000	0.000	0.000	0.000	0.000	0.000
131	A	134	GLU	-1	-0.917	-0.968	60.064	0.016	0.016	0.000	0.000	0.000	0.000
132	A	135	GLY	0	-0.008	0.007	63.350	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	136	VAL	0	0.001	0.018	58.269	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	137	SER	0	-0.026	-0.033	59.305	0.001	0.001	0.000	0.000	0.000	0.000
135	A	138	LEU	0	0.040	0.006	52.116	0.000	0.000	0.000	0.000	0.000	0.000
136	A	139	GLU	-1	-0.882	-0.941	54.385	0.017	0.017	0.000	0.000	0.000	0.000
137	A	140	GLU	-1	-0.803	-0.867	55.377	0.013	0.013	0.000	0.000	0.000	0.000
138	A	141	ILE	0	0.036	0.027	51.855	0.000	0.000	0.000	0.000	0.000	0.000
139	A	142	GLN	0	-0.032	-0.021	50.431	0.000	0.000	0.000	0.000	0.000	0.000
140	A	143	LYS	1	0.928	0.943	51.210	-0.012	-0.012	0.000	0.000	0.000	0.000
141	A	144	LEU	0	0.031	0.018	53.303	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	145	THR	0	0.018	0.008	47.452	0.000	0.000	0.000	0.000	0.000	0.000
143	A	146	SER	0	-0.011	0.007	48.336	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	147	ALA	0	0.007	0.008	49.419	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	148	LEU	0	0.044	0.037	49.902	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	149	LEU	0	-0.015	-0.015	43.706	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	150	LYS	1	0.856	0.930	46.843	-0.011	-0.011	0.000	0.000	0.000	0.000
148	A	151	SER	0	-0.035	-0.026	48.416	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	152	GLY	0	-0.034	-0.005	46.495	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	153	ALA	0	-0.047	-0.008	47.514	0.000	0.000	0.000	0.000	0.000	0.000
151	A	154	SER	0	0.005	-0.022	44.973	0.001	0.001	0.000	0.000	0.000	0.000
152	A	155	ILE	0	0.046	0.004	41.277	0.000	0.000	0.000	0.000	0.000	0.000
153	A	156	GLU	-1	-0.778	-0.893	43.496	0.021	0.021	0.000	0.000	0.000	0.000
154	A	157	GLU	-1	-0.749	-0.810	46.665	0.011	0.011	0.000	0.000	0.000	0.000
155	A	158	ILE	0	0.004	-0.004	45.590	0.000	0.000	0.000	0.000	0.000	0.000
156	A	159	ASN	0	-0.019	-0.011	46.403	0.001	0.001	0.000	0.000	0.000	0.000
157	A	160	THR	0	-0.015	-0.007	48.478	0.000	0.000	0.000	0.000	0.000	0.000
158	A	161	VAL	0	0.008	0.006	51.825	0.000	0.000	0.000	0.000	0.000	0.000
159	A	162	ARG	1	0.833	0.892	48.507	-0.021	-0.021	0.000	0.000	0.000	0.000
160	A	163	LYS	1	0.856	0.936	49.135	-0.021	-0.021	0.000	0.000	0.000	0.000
161	A	164	HIS	1	0.780	0.892	52.674	-0.017	-0.017	0.000	0.000	0.000	0.000
162	A	165	LEU	0	-0.011	-0.002	54.495	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	166	SER	0	-0.021	-0.040	52.724	0.000	0.000	0.000	0.000	0.000	0.000
164	A	167	GLN	0	0.008	-0.009	55.216	0.000	0.000	0.000	0.000	0.000	0.000
165	A	168	VAL	0	-0.030	-0.012	50.924	0.001	0.001	0.000	0.000	0.000	0.000
166	A	169	LYS	1	0.796	0.904	47.307	-0.026	-0.026	0.000	0.000	0.000	0.000
167	A	170	GLY	0	0.042	0.006	50.151	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	171	GLY	0	-0.016	-0.005	50.927	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	172	ARG	1	0.856	0.912	52.400	-0.019	-0.019	0.000	0.000	0.000	0.000
170	A	173	PHE	0	0.011	0.009	49.144	0.000	0.000	0.000	0.000	0.000	0.000
171	A	174	ALA	0	0.018	0.005	51.552	0.000	0.000	0.000	0.000	0.000	0.000
172	A	175	GLU	-1	-0.904	-0.961	53.374	0.021	0.021	0.000	0.000	0.000	0.000
173	A	176	ARG	1	0.773	0.875	56.251	-0.023	-0.023	0.000	0.000	0.000	0.000
174	A	177	VAL	0	-0.004	0.009	52.746	0.000	0.000	0.000	0.000	0.000	0.000
175	A	178	PHE	0	-0.036	0.028	56.193	0.000	0.000	0.000	0.000	0.000	0.000
176	A	179	PRO	0	-0.032	-0.034	58.498	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	180	ALA	0	-0.003	0.016	56.030	0.001	0.001	0.000	0.000	0.000	0.000
178	A	181	LYS	1	0.871	0.916	49.543	-0.038	-0.038	0.000	0.000	0.000	0.000
179	A	182	VAL	0	0.009	0.005	48.299	0.001	0.001	0.000	0.000	0.000	0.000
180	A	183	VAL	0	-0.008	-0.013	45.232	0.000	0.000	0.000	0.000	0.000	0.000
181	A	184	ALA	0	0.000	-0.004	43.967	0.001	0.001	0.000	0.000	0.000	0.000
182	A	185	LEU	0	-0.030	-0.011	39.412	0.002	0.002	0.000	0.000	0.000	0.000
183	A	186	VAL	0	0.000	0.001	37.799	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	187	LEU	0	-0.060	-0.025	31.668	0.003	0.003	0.000	0.000	0.000	0.000
185	A	188	SER	0	-0.031	-0.056	34.188	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	189	ASP	-1	-0.846	-0.936	32.365	0.053	0.053	0.000	0.000	0.000	0.000
187	A	190	VAL	0	-0.030	-0.001	33.404	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	191	LEU	0	0.044	0.025	30.169	0.003	0.003	0.000	0.000	0.000	0.000
189	A	192	GLY	0	-0.011	-0.009	33.356	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	193	ASP	-1	-0.857	-0.902	34.063	0.055	0.055	0.000	0.000	0.000	0.000
191	A	194	ARG	1	0.803	0.861	36.695	-0.026	-0.026	0.000	0.000	0.000	0.000
192	A	195	LEU	0	0.040	0.005	40.111	0.000	0.000	0.000	0.000	0.000	0.000
193	A	196	ASP	-1	-0.811	-0.863	42.532	0.026	0.026	0.000	0.000	0.000	0.000
194	A	197	VAL	0	-0.020	-0.006	40.997	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	198	ILE	0	0.028	0.020	37.858	0.000	0.000	0.000	0.000	0.000	0.000
196	A	199	ALA	0	-0.056	-0.023	41.366	0.000	0.000	0.000	0.000	0.000	0.000
197	A	200	SER	0	-0.025	-0.041	43.734	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	201	GLY	0	0.024	0.022	45.204	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	202	PRO	0	0.018	0.004	45.817	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	203	ALA	0	-0.021	-0.011	47.614	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	204	TRP	0	0.037	-0.006	45.399	0.002	0.002	0.000	0.000	0.000	0.000
202	A	205	PRO	0	0.019	0.028	48.945	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	206	ASP	-1	-0.732	-0.822	50.526	0.020	0.020	0.000	0.000	0.000	0.000
204	A	207	SER	0	-0.016	-0.014	51.124	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	208	SER	0	-0.061	-0.037	52.702	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	209	THR	0	0.006	-0.047	54.525	0.000	0.000	0.000	0.000	0.000	0.000
207	A	210	SER	0	-0.032	-0.060	57.681	0.000	0.000	0.000	0.000	0.000	0.000
208	A	211	GLU	-1	-0.940	-0.964	60.089	0.009	0.009	0.000	0.000	0.000	0.000
209	A	212	ASP	-1	-0.811	-0.885	55.387	0.013	0.013	0.000	0.000	0.000	0.000
210	A	213	ALA	0	-0.041	-0.021	55.844	0.000	0.000	0.000	0.000	0.000	0.000
211	A	214	LEU	0	-0.010	-0.021	56.886	0.000	0.000	0.000	0.000	0.000	0.000
212	A	215	LYS	1	0.924	0.954	58.526	-0.009	-0.009	0.000	0.000	0.000	0.000
213	A	216	VAL	0	-0.030	0.001	52.727	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	217	LEU	0	-0.014	-0.015	55.706	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	218	GLU	-1	-0.882	-0.918	57.387	0.007	0.007	0.000	0.000	0.000	0.000
216	A	219	LYS	1	0.839	0.923	51.605	-0.009	-0.009	0.000	0.000	0.000	0.000
217	A	220	TYR	0	-0.105	-0.087	50.079	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	221	GLY	0	-0.004	0.009	55.674	0.000	0.000	0.000	0.000	0.000	0.000
219	A	222	ILE	0	-0.078	-0.041	53.621	0.000	0.000	0.000	0.000	0.000	0.000
220	A	223	GLU	-1	-0.821	-0.893	58.240	0.008	0.008	0.000	0.000	0.000	0.000
221	A	224	THR	0	-0.050	-0.044	59.419	0.001	0.001	0.000	0.000	0.000	0.000
222	A	225	SER	0	-0.015	-0.018	61.927	0.000	0.000	0.000	0.000	0.000	0.000
223	A	226	GLU	-1	-0.812	-0.904	64.688	0.010	0.010	0.000	0.000	0.000	0.000
224	A	227	SER	0	-0.037	-0.046	64.169	0.000	0.000	0.000	0.000	0.000	0.000
225	A	228	VAL	0	-0.011	0.003	59.647	0.000	0.000	0.000	0.000	0.000	0.000
226	A	229	LYS	1	0.859	0.917	62.098	-0.009	-0.009	0.000	0.000	0.000	0.000
227	A	230	ARG	1	0.888	0.928	63.736	-0.011	-0.011	0.000	0.000	0.000	0.000
228	A	231	ALA	0	0.003	0.010	61.238	0.000	0.000	0.000	0.000	0.000	0.000
229	A	232	ILE	0	-0.007	-0.001	58.561	0.001	0.001	0.000	0.000	0.000	0.000
230	A	233	LEU	0	-0.033	0.000	60.902	0.000	0.000	0.000	0.000	0.000	0.000
231	A	234	GLN	0	-0.025	0.015	61.814	0.000	0.000	0.000	0.000	0.000	0.000
232	A	235	GLU	-1	-0.717	-0.822	58.756	0.016	0.016	0.000	0.000	0.000	0.000
233	A	236	THR	0	-0.048	-0.045	55.221	0.000	0.000	0.000	0.000	0.000	0.000
234	A	237	PRO	0	0.035	0.030	55.011	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	238	LYS	1	0.789	0.887	55.299	-0.017	-0.017	0.000	0.000	0.000	0.000
236	A	239	HIS	0	-0.052	-0.025	54.960	0.001	0.001	0.000	0.000	0.000	0.000
237	A	240	LEU	0	0.027	0.016	51.474	0.000	0.000	0.000	0.000	0.000	0.000
238	A	241	SER	0	-0.006	-0.004	53.999	0.001	0.001	0.000	0.000	0.000	0.000
239	A	242	ASN	0	-0.049	-0.023	54.339	0.000	0.000	0.000	0.000	0.000	0.000
240	A	243	VAL	0	0.007	-0.003	48.006	0.001	0.001	0.000	0.000	0.000	0.000
241	A	244	GLU	-1	-0.813	-0.869	45.894	0.041	0.041	0.000	0.000	0.000	0.000
242	A	245	ILE	0	-0.027	-0.017	41.762	0.001	0.001	0.000	0.000	0.000	0.000
243	A	246	HIS	0	-0.035	-0.022	39.846	0.002	0.002	0.000	0.000	0.000	0.000
244	A	247	LEU	0	-0.001	-0.002	35.742	0.001	0.001	0.000	0.000	0.000	0.000
245	A	248	ILE	0	-0.022	-0.010	35.286	0.003	0.003	0.000	0.000	0.000	0.000
246	A	249	GLY	0	-0.017	-0.022	31.661	0.008	0.008	0.000	0.000	0.000	0.000
247	A	250	ASN	0	0.011	-0.012	30.481	0.000	0.000	0.000	0.000	0.000	0.000
248	A	251	VAL	0	0.077	0.036	25.951	0.008	0.008	0.000	0.000	0.000	0.000
249	A	252	GLN	0	-0.010	-0.002	26.386	0.008	0.008	0.000	0.000	0.000	0.000
250	A	253	LYS	1	0.904	0.948	27.017	-0.099	-0.099	0.000	0.000	0.000	0.000
251	A	254	VAL	0	-0.013	0.000	22.725	0.011	0.011	0.000	0.000	0.000	0.000
252	A	255	CYS	0	-0.042	-0.027	22.398	0.015	0.015	0.000	0.000	0.000	0.000
253	A	256	ASP	-1	-0.894	-0.956	22.503	0.109	0.109	0.000	0.000	0.000	0.000
254	A	257	GLU	-1	-0.846	-0.897	22.453	0.176	0.176	0.000	0.000	0.000	0.000
255	A	258	ALA	0	0.009	0.011	18.441	0.023	0.023	0.000	0.000	0.000	0.000
256	A	259	LYS	1	0.813	0.887	18.676	-0.070	-0.070	0.000	0.000	0.000	0.000
257	A	260	SER	0	-0.012	-0.012	20.115	0.015	0.015	0.000	0.000	0.000	0.000
258	A	261	LEU	0	0.049	0.024	17.818	0.021	0.021	0.000	0.000	0.000	0.000
259	A	262	ALA	0	-0.029	-0.022	15.524	0.045	0.045	0.000	0.000	0.000	0.000
260	A	263	LYS	1	0.884	0.946	15.925	-0.106	-0.106	0.000	0.000	0.000	0.000
261	A	264	GLU	-1	-0.969	-0.963	18.049	0.267	0.267	0.000	0.000	0.000	0.000
262	A	265	LYS	1	0.812	0.891	13.032	-0.456	-0.456	0.000	0.000	0.000	0.000
263	A	266	GLY	0	-0.021	0.002	13.238	0.060	0.060	0.000	0.000	0.000	0.000
264	A	267	PHE	0	-0.042	-0.021	9.355	-0.020	-0.020	0.000	0.000	0.000	0.000
265	A	268	ASN	0	-0.058	-0.037	14.964	-0.039	-0.039	0.000	0.000	0.000	0.000
266	A	269	ALA	0	0.023	0.000	16.952	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	270	GLU	-1	-0.837	-0.907	18.715	0.075	0.075	0.000	0.000	0.000	0.000
268	A	271	ILE	0	0.025	0.007	20.360	0.006	0.006	0.000	0.000	0.000	0.000
269	A	272	ILE	0	-0.075	-0.027	20.944	-0.010	-0.010	0.000	0.000	0.000	0.000
270	A	273	THR	0	0.013	-0.007	23.768	-0.006	-0.006	0.000	0.000	0.000	0.000
271	A	274	THR	0	0.057	0.021	24.819	0.007	0.007	0.000	0.000	0.000	0.000
272	A	275	SER	0	-0.035	-0.016	27.240	0.001	0.001	0.000	0.000	0.000	0.000
273	A	276	LEU	0	-0.037	-0.009	23.453	-0.006	-0.006	0.000	0.000	0.000	0.000
274	A	277	ASP	-1	-0.850	-0.925	27.612	0.022	0.022	0.000	0.000	0.000	0.000
275	A	278	CYS	0	-0.014	0.006	27.052	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	279	GLU	-1	-0.831	-0.932	27.914	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	280	ALA	0	0.036	0.016	24.319	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	281	ARG	1	0.848	0.882	23.038	0.022	0.022	0.000	0.000	0.000	0.000
279	A	282	GLU	-1	-0.885	-0.939	23.115	-0.042	-0.042	0.000	0.000	0.000	0.000
280	A	283	ALA	0	0.035	0.011	23.439	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	284	GLY	0	0.009	0.013	19.565	0.002	0.002	0.000	0.000	0.000	0.000
282	A	285	ARG	1	0.940	0.969	18.931	0.064	0.064	0.000	0.000	0.000	0.000
283	A	286	PHE	0	0.015	0.029	20.744	-0.008	-0.008	0.000	0.000	0.000	0.000
284	A	287	ILE	0	0.035	0.018	16.707	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	288	ALA	0	0.016	0.003	16.119	-0.005	-0.005	0.000	0.000	0.000	0.000
286	A	289	SER	0	-0.073	-0.051	17.012	-0.018	-0.018	0.000	0.000	0.000	0.000
287	A	290	ILE	0	0.009	0.010	18.786	-0.005	-0.005	0.000	0.000	0.000	0.000
288	A	291	MET	0	-0.025	-0.005	11.178	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	292	LYS	1	0.886	0.946	14.737	0.115	0.115	0.000	0.000	0.000	0.000
290	A	293	GLU	-1	-0.791	-0.866	16.460	-0.074	-0.074	0.000	0.000	0.000	0.000
291	A	294	VAL	0	-0.009	0.003	14.420	-0.005	-0.005	0.000	0.000	0.000	0.000
292	A	295	LYS	1	0.841	0.911	9.260	0.445	0.445	0.000	0.000	0.000	0.000
293	A	296	PHE	0	-0.043	-0.048	14.364	-0.017	-0.017	0.000	0.000	0.000	0.000
294	A	297	LYS	1	0.898	0.950	17.413	0.096	0.096	0.000	0.000	0.000	0.000
295	A	298	ASP	-1	-0.852	-0.873	17.077	-0.030	-0.030	0.000	0.000	0.000	0.000
296	A	299	ARG	1	0.839	0.907	18.850	0.059	0.059	0.000	0.000	0.000	0.000
297	A	300	PRO	0	0.016	-0.008	19.978	-0.010	-0.010	0.000	0.000	0.000	0.000
298	A	301	LEU	0	-0.017	-0.009	17.902	0.009	0.009	0.000	0.000	0.000	0.000
299	A	302	LYS	1	0.959	0.987	18.115	-0.052	-0.052	0.000	0.000	0.000	0.000
300	A	303	LYS	1	0.786	0.892	12.582	0.132	0.132	0.000	0.000	0.000	0.000
301	A	304	PRO	0	-0.031	0.000	11.004	-0.025	-0.025	0.000	0.000	0.000	0.000
302	A	305	ALA	0	0.018	0.001	12.535	0.016	0.016	0.000	0.000	0.000	0.000
303	A	306	ALA	0	0.020	-0.004	12.650	0.032	0.032	0.000	0.000	0.000	0.000
304	A	307	LEU	0	-0.015	-0.002	14.784	-0.018	-0.018	0.000	0.000	0.000	0.000
305	A	308	ILE	0	0.003	-0.004	16.694	0.013	0.013	0.000	0.000	0.000	0.000
306	A	309	PHE	0	-0.001	-0.026	17.569	-0.021	-0.021	0.000	0.000	0.000	0.000
307	A	310	GLY	0	0.078	0.038	21.378	0.013	0.013	0.000	0.000	0.000	0.000
308	A	311	GLY	0	-0.041	-0.021	24.159	-0.008	-0.008	0.000	0.000	0.000	0.000
309	A	312	GLU	-1	-0.877	-0.935	26.864	0.044	0.044	0.000	0.000	0.000	0.000
310	A	313	THR	0	-0.034	0.006	24.710	-0.006	-0.006	0.000	0.000	0.000	0.000
311	A	314	VAL	0	0.041	0.017	27.694	0.002	0.002	0.000	0.000	0.000	0.000
312	A	315	VAL	0	0.003	-0.009	27.204	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	316	HIS	0	0.040	0.036	29.958	0.000	0.000	0.000	0.000	0.000	0.000
314	A	317	VAL	0	-0.011	-0.004	31.454	-0.004	-0.004	0.000	0.000	0.000	0.000
315	A	318	LYS	1	0.798	0.882	31.300	0.015	0.015	0.000	0.000	0.000	0.000
316	A	319	GLY	0	0.007	0.011	32.121	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	320	ASN	0	-0.054	-0.033	32.584	0.001	0.001	0.000	0.000	0.000	0.000
318	A	321	GLY	0	-0.015	0.002	28.754	0.001	0.001	0.000	0.000	0.000	0.000
319	A	322	ILE	0	0.008	0.007	26.365	0.004	0.004	0.000	0.000	0.000	0.000
320	A	323	GLY	0	0.014	-0.016	24.872	-0.005	-0.005	0.000	0.000	0.000	0.000
321	A	324	GLY	0	0.032	0.018	24.840	0.005	0.005	0.000	0.000	0.000	0.000
322	A	325	ARG	1	0.799	0.879	24.434	-0.050	-0.050	0.000	0.000	0.000	0.000
323	A	326	ASN	0	-0.030	-0.039	20.555	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	327	GLN	0	-0.008	-0.017	19.686	-0.009	-0.009	0.000	0.000	0.000	0.000
325	A	328	GLU	-1	-0.810	-0.889	19.988	-0.030	-0.030	0.000	0.000	0.000	0.000
326	A	329	LEU	0	-0.009	0.017	18.429	-0.012	-0.012	0.000	0.000	0.000	0.000
327	A	330	ALA	0	0.002	-0.001	15.694	-0.012	-0.012	0.000	0.000	0.000	0.000
328	A	331	LEU	0	0.013	0.004	16.269	-0.024	-0.024	0.000	0.000	0.000	0.000
329	A	332	SER	0	-0.064	-0.047	18.284	-0.021	-0.021	0.000	0.000	0.000	0.000
330	A	333	ALA	0	0.009	0.004	15.617	-0.014	-0.014	0.000	0.000	0.000	0.000
331	A	334	ALA	0	0.011	-0.002	13.689	-0.023	-0.023	0.000	0.000	0.000	0.000
332	A	335	ILE	0	-0.051	-0.015	14.678	-0.030	-0.030	0.000	0.000	0.000	0.000
333	A	336	ALA	0	-0.055	-0.019	17.479	-0.012	-0.012	0.000	0.000	0.000	0.000
334	A	337	LEU	0	-0.006	-0.012	11.966	-0.003	-0.003	0.000	0.000	0.000	0.000
335	A	338	GLU	-1	-0.776	-0.839	12.550	-0.267	-0.267	0.000	0.000	0.000	0.000
336	A	339	GLY	0	-0.065	-0.050	11.659	0.017	0.017	0.000	0.000	0.000	0.000
337	A	340	ILE	0	-0.040	-0.005	10.687	-0.010	-0.010	0.000	0.000	0.000	0.000
338	A	341	GLU	-1	-0.872	-0.937	6.889	-0.798	-0.798	0.000	0.000	0.000	0.000
339	A	342	GLY	0	-0.017	-0.004	5.470	0.135	0.135	0.000	0.000	0.000	0.000
340	A	343	VAL	0	-0.013	-0.005	6.429	0.212	0.212	0.000	0.000	0.000	0.000
341	A	344	ILE	0	0.001	0.001	5.502	-0.096	-0.096	0.000	0.000	0.000	0.000
342	A	345	LEU	0	-0.001	0.002	8.314	0.058	0.058	0.000	0.000	0.000	0.000
343	A	346	CYS	0	-0.017	-0.006	11.941	-0.004	-0.004	0.000	0.000	0.000	0.000
344	A	347	SER	0	-0.019	-0.010	13.689	0.009	0.009	0.000	0.000	0.000	0.000
345	A	348	ALA	0	-0.008	-0.019	17.440	0.005	0.005	0.000	0.000	0.000	0.000
346	A	349	GLY	0	0.088	0.043	19.941	-0.003	-0.003	0.000	0.000	0.000	0.000
347	A	350	THR	0	-0.028	-0.037	23.441	0.007	0.007	0.000	0.000	0.000	0.000
348	A	351	ASP	-1	-0.807	-0.888	24.791	0.069	0.069	0.000	0.000	0.000	0.000
349	A	352	GLY	0	-0.047	-0.012	23.500	0.005	0.005	0.000	0.000	0.000	0.000
350	A	353	THR	0	-0.074	-0.041	24.574	-0.002	-0.002	0.000	0.000	0.000	0.000
351	A	354	ASP	-1	-0.749	-0.850	23.298	0.033	0.033	0.000	0.000	0.000	0.000
352	A	355	GLY	0	0.005	0.002	25.256	-0.005	-0.005	0.000	0.000	0.000	0.000
353	A	356	PRO	0	-0.055	-0.017	28.268	0.005	0.005	0.000	0.000	0.000	0.000
354	A	357	THR	0	-0.046	-0.044	25.071	-0.003	-0.003	0.000	0.000	0.000	0.000
355	A	358	ASP	-1	-0.812	-0.886	24.420	0.056	0.056	0.000	0.000	0.000	0.000
356	A	359	ALA	0	-0.014	0.000	20.592	0.012	0.012	0.000	0.000	0.000	0.000
357	A	360	ALA	0	0.017	0.022	20.056	-0.006	-0.006	0.000	0.000	0.000	0.000
358	A	361	GLY	0	0.027	0.002	19.218	-0.004	-0.004	0.000	0.000	0.000	0.000
359	A	362	GLY	0	-0.014	0.008	16.180	-0.006	-0.006	0.000	0.000	0.000	0.000
360	A	363	ILE	0	-0.067	-0.039	9.202	0.038	0.038	0.000	0.000	0.000	0.000
361	A	364	VAL	0	-0.005	0.002	10.868	-0.038	-0.038	0.000	0.000	0.000	0.000
362	A	365	ASP	-1	-0.784	-0.868	6.643	-0.618	-0.618	0.000	0.000	0.000	0.000
363	A	366	GLY	0	0.022	0.023	8.167	0.049	0.049	0.000	0.000	0.000	0.000
364	A	367	SER	0	-0.067	-0.060	7.096	0.059	0.059	0.000	0.000	0.000	0.000
365	A	368	THR	0	0.057	0.010	9.488	0.078	0.078	0.000	0.000	0.000	0.000
366	A	369	ALA	0	0.016	0.010	11.538	0.031	0.031	0.000	0.000	0.000	0.000
367	A	370	LYS	1	0.864	0.915	11.122	0.330	0.330	0.000	0.000	0.000	0.000
368	A	371	THR	0	0.003	0.011	10.860	0.005	0.005	0.000	0.000	0.000	0.000
369	A	372	LEU	0	0.008	-0.002	13.329	0.022	0.022	0.000	0.000	0.000	0.000
370	A	373	LYS	1	0.858	0.906	16.752	0.178	0.178	0.000	0.000	0.000	0.000
371	A	374	ALA	0	-0.049	-0.010	15.493	0.013	0.013	0.000	0.000	0.000	0.000
372	A	375	MET	0	-0.055	-0.017	16.777	0.006	0.006	0.000	0.000	0.000	0.000
373	A	376	GLY	0	-0.020	0.000	19.200	0.013	0.013	0.000	0.000	0.000	0.000
374	A	377	GLU	-1	-0.801	-0.851	19.960	-0.053	-0.053	0.000	0.000	0.000	0.000
375	A	378	ASP	-1	-0.797	-0.920	20.966	-0.092	-0.092	0.000	0.000	0.000	0.000
376	A	379	PRO	0	-0.017	-0.018	18.402	0.010	0.010	0.000	0.000	0.000	0.000
377	A	380	TYR	0	0.008	-0.004	20.985	0.011	0.011	0.000	0.000	0.000	0.000
378	A	381	GLN	0	0.021	0.014	24.217	0.015	0.015	0.000	0.000	0.000	0.000
379	A	382	TYR	0	-0.066	-0.049	22.563	0.008	0.008	0.000	0.000	0.000	0.000
380	A	383	LEU	0	0.000	0.014	22.446	0.007	0.007	0.000	0.000	0.000	0.000
381	A	384	LYS	1	0.823	0.907	25.115	0.050	0.050	0.000	0.000	0.000	0.000
382	A	385	ASN	0	0.016	0.001	28.008	0.005	0.005	0.000	0.000	0.000	0.000
383	A	386	ASN	0	0.008	0.004	27.445	0.003	0.003	0.000	0.000	0.000	0.000
384	A	387	ASP	-1	-0.802	-0.878	25.949	-0.014	-0.014	0.000	0.000	0.000	0.000
385	A	388	SER	0	-0.009	-0.020	21.609	-0.004	-0.004	0.000	0.000	0.000	0.000
386	A	389	TYR	0	-0.013	-0.022	20.983	-0.012	-0.012	0.000	0.000	0.000	0.000
387	A	390	ASN	0	-0.008	-0.037	20.740	0.003	0.003	0.000	0.000	0.000	0.000
388	A	391	ALA	0	0.007	0.017	19.524	-0.006	-0.006	0.000	0.000	0.000	0.000
389	A	392	LEU	0	0.021	0.008	15.821	-0.018	-0.018	0.000	0.000	0.000	0.000
390	A	393	LYS	1	0.887	0.954	16.001	-0.003	-0.003	0.000	0.000	0.000	0.000
391	A	394	LYS	1	0.802	0.889	17.023	0.050	0.050	0.000	0.000	0.000	0.000
392	A	395	SER	0	-0.003	-0.012	13.182	-0.013	-0.013	0.000	0.000	0.000	0.000
393	A	396	GLY	0	-0.053	-0.008	12.092	-0.031	-0.031	0.000	0.000	0.000	0.000
394	A	397	ALA	0	0.005	-0.002	11.822	0.012	0.012	0.000	0.000	0.000	0.000
395	A	398	LEU	0	0.007	0.012	13.369	0.015	0.015	0.000	0.000	0.000	0.000
396	A	399	LEU	0	-0.036	-0.013	14.653	0.031	0.031	0.000	0.000	0.000	0.000
397	A	400	ILE	0	0.039	0.013	16.629	-0.013	-0.013	0.000	0.000	0.000	0.000
398	A	401	THR	0	-0.054	-0.041	18.977	0.028	0.028	0.000	0.000	0.000	0.000
399	A	402	GLY	0	0.042	0.037	20.923	0.005	0.005	0.000	0.000	0.000	0.000
400	A	403	PRO	0	0.020	0.006	24.538	0.003	0.003	0.000	0.000	0.000	0.000
401	A	404	THR	0	-0.019	-0.052	24.454	0.003	0.003	0.000	0.000	0.000	0.000
402	A	405	GLY	0	-0.014	0.004	27.157	0.002	0.002	0.000	0.000	0.000	0.000
403	A	406	THR	0	-0.056	-0.051	27.823	-0.006	-0.006	0.000	0.000	0.000	0.000
404	A	407	ASN	0	-0.015	-0.007	28.960	0.003	0.003	0.000	0.000	0.000	0.000
405	A	408	VAL	0	-0.020	0.000	27.122	-0.004	-0.004	0.000	0.000	0.000	0.000
406	A	409	ASN	0	0.015	0.009	27.851	0.000	0.000	0.000	0.000	0.000	0.000
407	A	410	ASP	-1	-0.774	-0.851	23.114	0.061	0.061	0.000	0.000	0.000	0.000
408	A	411	LEU	0	0.008	0.006	18.942	0.001	0.001	0.000	0.000	0.000	0.000
409	A	412	ILE	0	-0.064	-0.052	16.999	0.000	0.000	0.000	0.000	0.000	0.000
410	A	413	ILE	0	0.033	0.028	13.468	0.003	0.003	0.000	0.000	0.000	0.000
411	A	414	GLY	0	0.017	0.003	12.630	-0.009	-0.009	0.000	0.000	0.000	0.000
412	A	415	LEU	0	-0.047	-0.011	8.770	0.020	0.020	0.000	0.000	0.000	0.000
413	A	416	ILE	0	-0.006	-0.006	9.520	-0.088	-0.088	0.000	0.000	0.000	0.000
414	A	417	VAL	0	0.021	0.008	5.971	-0.009	-0.009	0.000	0.000	0.000	0.000

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