FMO DATABASE

FMODB ID: 1758Z

Calculation Name: 5WWT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5WWT

Chain ID: A

ChEMBL ID:

UniProt ID: Q8TEA1

Base Structure: X-ray

Registration Date: 2023-06-22

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	465
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8690455.846698
FMO2-HF: Nuclear repulsion	8509114.309426
FMO2-HF: Total energy	-181341.537273
FMO2-MP2: Total energy	-181864.981956

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:2:SER)

Summations of interaction energy for fragment #1(A:2:SER)

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.
-53.826	-48.4	17.373	-10.52	-12.277	-0.041

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.018 / q_NPA : -0.017

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	4	PHE	0	0.009	0.008	3.658	0.048	1.712	-0.014	-0.725	-0.925	0.001
4	A	5	PRO	0	0.026	0.016	4.318	2.890	2.939	-0.001	-0.024	-0.024	0.000
5	A	6	LYS	1	0.832	0.910	6.786	-1.351	-1.351	0.000	0.000	0.000	0.000
6	A	7	ILE	0	-0.002	0.018	8.565	-0.313	-0.313	0.000	0.000	0.000	0.000
7	A	8	SER	0	-0.061	-0.037	11.126	-0.060	-0.060	0.000	0.000	0.000	0.000
8	A	9	LEU	0	0.046	0.027	14.204	-0.135	-0.135	0.000	0.000	0.000	0.000
9	A	10	ARG	1	0.848	0.913	17.041	-0.250	-0.250	0.000	0.000	0.000	0.000
10	A	11	PRO	0	0.068	0.025	20.149	0.021	0.021	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.767	-0.858	21.431	0.291	0.291	0.000	0.000	0.000	0.000
12	A	13	VAL	0	0.037	0.005	19.336	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.850	-0.919	15.258	0.963	0.963	0.000	0.000	0.000	0.000
14	A	15	ASN	0	-0.024	-0.042	18.857	0.035	0.035	0.000	0.000	0.000	0.000
15	A	16	TYR	0	0.040	0.037	21.803	-0.017	-0.017	0.000	0.000	0.000	0.000
16	A	17	LEU	0	0.003	-0.009	17.187	-0.013	-0.013	0.000	0.000	0.000	0.000
17	A	18	LYS	1	0.870	0.934	18.794	-0.701	-0.701	0.000	0.000	0.000	0.000
18	A	19	GLU	-1	-0.941	-0.983	20.261	0.317	0.317	0.000	0.000	0.000	0.000
19	A	20	GLY	0	-0.052	-0.015	22.666	-0.027	-0.027	0.000	0.000	0.000	0.000
20	A	21	PHE	0	-0.010	-0.032	17.495	-0.018	-0.018	0.000	0.000	0.000	0.000
21	A	22	MET	0	-0.079	-0.010	20.127	0.030	0.030	0.000	0.000	0.000	0.000
22	A	23	ASN	0	0.008	0.012	22.774	-0.040	-0.040	0.000	0.000	0.000	0.000
23	A	24	LYS	1	1.016	0.977	26.161	-0.197	-0.197	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.826	-0.900	27.850	0.208	0.208	0.000	0.000	0.000	0.000
25	A	26	ILE	0	0.016	0.010	21.449	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	27	VAL	0	-0.032	-0.018	24.114	0.016	0.016	0.000	0.000	0.000	0.000
27	A	28	THR	0	-0.039	-0.033	25.438	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	29	ALA	0	-0.045	-0.018	25.785	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	30	LEU	0	-0.017	-0.002	20.044	0.000	0.000	0.000	0.000	0.000	0.000
30	A	31	GLY	0	0.029	0.030	22.987	0.018	0.018	0.000	0.000	0.000	0.000
31	A	32	LYS	1	0.960	0.958	21.971	-0.388	-0.388	0.000	0.000	0.000	0.000
32	A	33	GLN	0	0.018	-0.005	20.167	0.037	0.037	0.000	0.000	0.000	0.000
33	A	34	GLU	-1	-0.827	-0.876	16.638	0.809	0.809	0.000	0.000	0.000	0.000
34	A	35	ALA	0	0.039	0.015	16.934	0.087	0.087	0.000	0.000	0.000	0.000
35	A	36	GLU	-1	-0.871	-0.935	16.935	0.767	0.767	0.000	0.000	0.000	0.000
36	A	37	ARG	1	0.895	0.930	11.946	-0.883	-0.883	0.000	0.000	0.000	0.000
37	A	38	LYS	1	0.854	0.947	12.340	-0.419	-0.419	0.000	0.000	0.000	0.000
38	A	39	PHE	0	0.022	0.006	12.898	0.094	0.094	0.000	0.000	0.000	0.000
39	A	40	GLU	-1	-0.813	-0.904	11.390	1.529	1.529	0.000	0.000	0.000	0.000
40	A	41	THR	0	-0.051	-0.039	7.757	0.501	0.501	0.000	0.000	0.000	0.000
41	A	42	LEU	0	-0.017	-0.007	8.392	0.227	0.227	0.000	0.000	0.000	0.000
42	A	43	LEU	0	-0.014	-0.012	9.785	-0.027	-0.027	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.850	0.928	2.114	-25.044	-28.731	9.272	-2.901	-2.684	0.031
44	A	45	HIS	0	-0.013	-0.027	5.163	0.926	1.005	-0.001	-0.002	-0.075	0.000
45	A	46	LEU	0	0.007	0.013	6.648	-0.555	-0.555	0.000	0.000	0.000	0.000
46	A	47	SER	0	-0.023	-0.028	6.102	-0.376	-0.376	0.000	0.000	0.000	0.000
47	A	48	HIS	0	-0.042	-0.022	2.374	-6.312	-4.854	3.064	-1.830	-2.691	-0.025
48	A	49	PRO	0	0.002	-0.002	6.563	0.288	0.288	0.000	0.000	0.000	0.000
49	A	50	PRO	0	-0.013	-0.002	8.330	-0.196	-0.196	0.000	0.000	0.000	0.000
50	A	51	SER	0	-0.017	-0.026	8.242	-0.053	-0.053	0.000	0.000	0.000	0.000
51	A	52	PHE	0	0.030	-0.004	10.066	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	53	THR	0	-0.011	-0.002	13.828	0.091	0.091	0.000	0.000	0.000	0.000
53	A	54	THR	0	-0.039	-0.022	16.613	0.011	0.011	0.000	0.000	0.000	0.000
54	A	55	VAL	0	-0.013	-0.010	19.530	0.025	0.025	0.000	0.000	0.000	0.000
55	A	56	ARG	1	0.884	0.948	23.036	0.135	0.135	0.000	0.000	0.000	0.000
56	A	57	VAL	0	-0.023	-0.021	26.367	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	58	ASN	0	-0.041	-0.043	29.374	0.017	0.017	0.000	0.000	0.000	0.000
58	A	59	THR	0	0.035	-0.007	32.526	0.002	0.002	0.000	0.000	0.000	0.000
59	A	60	HIS	0	-0.002	0.023	34.772	0.006	0.006	0.000	0.000	0.000	0.000
60	A	61	LEU	0	-0.077	-0.030	36.407	0.003	0.003	0.000	0.000	0.000	0.000
61	A	62	ALA	0	-0.042	-0.016	34.303	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	63	SER	0	0.046	0.025	34.483	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	64	VAL	0	0.058	0.010	28.571	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	65	GLN	0	-0.011	-0.002	30.057	-0.016	-0.016	0.000	0.000	0.000	0.000
65	A	66	HIS	0	0.038	0.023	31.508	-0.018	-0.018	0.000	0.000	0.000	0.000
66	A	67	VAL	0	0.062	0.020	28.399	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	68	LYS	1	0.907	0.961	25.207	0.289	0.289	0.000	0.000	0.000	0.000
68	A	69	ASN	0	0.000	-0.011	27.655	-0.033	-0.033	0.000	0.000	0.000	0.000
69	A	70	LEU	0	0.026	0.021	29.830	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	71	LEU	0	-0.001	-0.010	24.264	-0.011	-0.011	0.000	0.000	0.000	0.000
71	A	72	LEU	0	-0.027	-0.004	24.494	-0.033	-0.033	0.000	0.000	0.000	0.000
72	A	73	ASP	-1	-0.868	-0.930	26.576	-0.269	-0.269	0.000	0.000	0.000	0.000
73	A	74	GLU	-1	-0.910	-0.945	25.608	-0.302	-0.302	0.000	0.000	0.000	0.000
74	A	75	LEU	0	-0.011	-0.018	20.412	-0.020	-0.020	0.000	0.000	0.000	0.000
75	A	76	GLN	0	-0.020	0.003	23.627	-0.023	-0.023	0.000	0.000	0.000	0.000
76	A	77	LYS	1	0.868	0.923	25.983	0.264	0.264	0.000	0.000	0.000	0.000
77	A	78	GLN	0	-0.058	-0.032	22.424	-0.045	-0.045	0.000	0.000	0.000	0.000
78	A	79	PHE	0	-0.049	-0.041	17.474	-0.030	-0.030	0.000	0.000	0.000	0.000
79	A	80	ASN	0	-0.058	-0.035	21.997	0.001	0.001	0.000	0.000	0.000	0.000
80	A	81	GLY	0	0.061	0.051	24.915	0.008	0.008	0.000	0.000	0.000	0.000
81	A	82	LEU	0	-0.068	-0.018	16.951	-0.013	-0.013	0.000	0.000	0.000	0.000
82	A	83	SER	0	0.005	-0.007	20.138	0.057	0.057	0.000	0.000	0.000	0.000
83	A	84	VAL	0	-0.009	-0.001	16.583	-0.051	-0.051	0.000	0.000	0.000	0.000
84	A	85	PRO	0	0.002	0.010	17.396	0.061	0.061	0.000	0.000	0.000	0.000
85	A	86	ILE	0	0.044	0.009	19.560	-0.030	-0.030	0.000	0.000	0.000	0.000
86	A	87	LEU	0	-0.045	-0.019	18.454	0.055	0.055	0.000	0.000	0.000	0.000
87	A	88	GLN	0	-0.025	-0.021	21.991	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	89	HIS	0	-0.045	-0.027	21.048	0.001	0.001	0.000	0.000	0.000	0.000
89	A	90	PRO	0	-0.034	-0.010	23.449	0.009	0.009	0.000	0.000	0.000	0.000
90	A	91	ASP	-1	-0.860	-0.933	24.873	-0.114	-0.114	0.000	0.000	0.000	0.000
91	A	92	LEU	0	-0.039	-0.023	23.333	0.013	0.013	0.000	0.000	0.000	0.000
92	A	93	GLN	0	0.092	0.036	26.530	-0.023	-0.023	0.000	0.000	0.000	0.000
93	A	94	ASP	-1	-0.801	-0.881	28.959	-0.150	-0.150	0.000	0.000	0.000	0.000
94	A	95	VAL	0	-0.017	-0.007	22.463	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	96	LEU	0	-0.022	-0.008	23.386	-0.010	-0.010	0.000	0.000	0.000	0.000
96	A	97	LEU	0	-0.046	-0.029	18.167	-0.013	-0.013	0.000	0.000	0.000	0.000
97	A	98	ILE	0	0.009	0.004	17.152	0.004	0.004	0.000	0.000	0.000	0.000
98	A	99	PRO	0	0.002	0.016	13.262	-0.025	-0.025	0.000	0.000	0.000	0.000
99	A	100	VAL	0	-0.038	-0.013	10.267	0.026	0.026	0.000	0.000	0.000	0.000
100	A	101	ILE	0	0.016	0.006	10.139	-0.301	-0.301	0.000	0.000	0.000	0.000
101	A	102	GLY	0	-0.003	0.027	8.348	0.333	0.333	0.000	0.000	0.000	0.000
102	A	103	PRO	0	-0.016	-0.009	3.155	-0.644	-0.268	0.058	-0.095	-0.339	0.000
103	A	104	ARG	1	0.932	0.961	6.453	1.130	1.130	0.000	0.000	0.000	0.000
104	A	105	LYS	1	0.862	0.916	3.436	5.568	5.774	0.005	-0.050	-0.161	0.000
105	A	106	ASN	0	-0.003	0.004	8.831	0.078	0.078	0.000	0.000	0.000	0.000
106	A	107	ILE	0	-0.002	0.007	11.913	0.110	0.110	0.000	0.000	0.000	0.000
107	A	108	LYS	1	0.941	0.970	14.156	0.350	0.350	0.000	0.000	0.000	0.000
108	A	109	LYS	1	0.941	0.975	13.139	0.393	0.393	0.000	0.000	0.000	0.000
109	A	110	GLN	0	0.031	0.022	18.256	0.033	0.033	0.000	0.000	0.000	0.000
110	A	111	GLN	0	0.029	0.003	21.866	0.017	0.017	0.000	0.000	0.000	0.000
111	A	112	CYS	0	-0.060	-0.003	24.594	0.024	0.024	0.000	0.000	0.000	0.000
112	A	113	GLU	-1	-0.771	-0.867	21.069	-0.162	-0.162	0.000	0.000	0.000	0.000
113	A	114	ALA	0	0.038	0.005	21.858	0.023	0.023	0.000	0.000	0.000	0.000
114	A	115	ILE	0	-0.023	-0.009	20.370	-0.021	-0.021	0.000	0.000	0.000	0.000
115	A	116	VAL	0	0.036	0.022	18.981	0.013	0.013	0.000	0.000	0.000	0.000
116	A	117	GLY	0	0.037	0.012	20.697	0.024	0.024	0.000	0.000	0.000	0.000
117	A	118	ALA	0	0.027	0.014	17.403	-0.034	-0.034	0.000	0.000	0.000	0.000
118	A	119	GLN	0	0.036	0.019	17.246	-0.017	-0.017	0.000	0.000	0.000	0.000
119	A	120	CYS	0	0.000	-0.005	18.698	-0.032	-0.032	0.000	0.000	0.000	0.000
120	A	121	GLY	0	0.031	0.013	16.320	-0.046	-0.046	0.000	0.000	0.000	0.000
121	A	122	ASN	0	0.005	-0.009	13.999	-0.098	-0.098	0.000	0.000	0.000	0.000
122	A	123	ALA	0	-0.006	-0.002	14.765	-0.072	-0.072	0.000	0.000	0.000	0.000
123	A	124	VAL	0	-0.001	0.000	14.976	-0.048	-0.048	0.000	0.000	0.000	0.000
124	A	125	LEU	0	-0.059	-0.028	9.559	-0.101	-0.101	0.000	0.000	0.000	0.000
125	A	126	ARG	1	0.855	0.934	12.036	0.376	0.376	0.000	0.000	0.000	0.000
126	A	127	GLY	0	0.030	0.019	14.391	0.019	0.019	0.000	0.000	0.000	0.000
127	A	128	ALA	0	-0.044	-0.008	16.400	0.051	0.051	0.000	0.000	0.000	0.000
128	A	129	HIS	0	0.054	0.023	18.619	-0.029	-0.029	0.000	0.000	0.000	0.000
129	A	130	VAL	0	0.001	-0.005	20.292	0.022	0.022	0.000	0.000	0.000	0.000
130	A	131	TYR	0	-0.025	-0.037	22.580	0.006	0.006	0.000	0.000	0.000	0.000
131	A	132	ALA	0	0.045	0.021	26.035	0.009	0.009	0.000	0.000	0.000	0.000
132	A	133	PRO	0	-0.042	-0.028	28.194	0.009	0.009	0.000	0.000	0.000	0.000
133	A	134	GLY	0	-0.023	0.000	24.287	0.014	0.014	0.000	0.000	0.000	0.000
134	A	135	ILE	0	0.008	0.007	24.217	0.007	0.007	0.000	0.000	0.000	0.000
135	A	136	VAL	0	-0.020	-0.017	23.941	0.015	0.015	0.000	0.000	0.000	0.000
136	A	137	SER	0	-0.030	-0.034	25.236	0.015	0.015	0.000	0.000	0.000	0.000
137	A	138	ALA	0	0.040	0.027	25.424	-0.021	-0.021	0.000	0.000	0.000	0.000
138	A	139	SER	0	0.029	0.025	26.180	0.018	0.018	0.000	0.000	0.000	0.000
139	A	140	GLN	0	0.022	-0.004	28.582	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	141	PHE	0	-0.022	-0.014	28.262	0.006	0.006	0.000	0.000	0.000	0.000
141	A	142	MET	0	-0.022	0.008	26.072	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	143	LYS	1	0.917	0.944	30.799	0.119	0.119	0.000	0.000	0.000	0.000
143	A	144	ALA	0	0.008	0.009	30.792	-0.012	-0.012	0.000	0.000	0.000	0.000
144	A	145	GLY	0	0.039	0.012	29.923	0.006	0.006	0.000	0.000	0.000	0.000
145	A	146	ASP	-1	-0.869	-0.919	28.020	-0.177	-0.177	0.000	0.000	0.000	0.000
146	A	147	VAL	0	-0.009	-0.015	22.726	-0.011	-0.011	0.000	0.000	0.000	0.000
147	A	148	ILE	0	-0.020	-0.016	22.777	0.013	0.013	0.000	0.000	0.000	0.000
148	A	149	SER	0	-0.005	-0.018	18.498	-0.034	-0.034	0.000	0.000	0.000	0.000
149	A	150	VAL	0	0.004	0.001	17.658	0.056	0.056	0.000	0.000	0.000	0.000
150	A	151	TYR	0	-0.029	-0.033	16.249	-0.068	-0.068	0.000	0.000	0.000	0.000
151	A	152	SER	0	0.026	0.000	14.842	0.032	0.032	0.000	0.000	0.000	0.000
152	A	153	ASP	-1	-0.747	-0.883	16.591	0.101	0.101	0.000	0.000	0.000	0.000
153	A	154	ILE	0	-0.006	-0.016	13.022	0.016	0.016	0.000	0.000	0.000	0.000
154	A	155	LYS	1	0.937	0.975	16.545	-0.367	-0.367	0.000	0.000	0.000	0.000
155	A	156	GLY	0	0.011	0.028	19.245	0.005	0.005	0.000	0.000	0.000	0.000
156	A	157	LYS	1	0.790	0.865	22.027	-0.130	-0.130	0.000	0.000	0.000	0.000
157	A	158	CYS	0	-0.015	0.017	23.609	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	159	LYS	1	0.956	0.980	25.425	-0.050	-0.050	0.000	0.000	0.000	0.000
159	A	160	LYS	1	0.961	0.962	29.012	0.060	0.060	0.000	0.000	0.000	0.000
160	A	161	GLY	0	0.001	0.015	29.825	0.005	0.005	0.000	0.000	0.000	0.000
161	A	162	ALA	0	-0.032	-0.007	28.396	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	163	LYS	1	0.886	0.935	29.290	0.027	0.027	0.000	0.000	0.000	0.000
163	A	164	GLU	-1	-0.938	-0.960	27.434	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	165	PHE	0	-0.032	-0.040	20.494	0.007	0.007	0.000	0.000	0.000	0.000
165	A	166	ASP	-1	-0.888	-0.929	23.602	0.077	0.077	0.000	0.000	0.000	0.000
166	A	167	GLY	0	-0.003	0.016	21.873	0.027	0.027	0.000	0.000	0.000	0.000
167	A	168	THR	0	-0.060	-0.041	15.346	0.009	0.009	0.000	0.000	0.000	0.000
168	A	169	LYS	1	0.873	0.938	16.885	0.058	0.058	0.000	0.000	0.000	0.000
169	A	170	VAL	0	-0.012	-0.012	10.662	0.042	0.042	0.000	0.000	0.000	0.000
170	A	171	PHE	0	-0.017	0.002	11.927	-0.018	-0.018	0.000	0.000	0.000	0.000
171	A	172	LEU	0	0.012	0.014	11.509	-0.110	-0.110	0.000	0.000	0.000	0.000
172	A	173	GLY	0	0.032	0.005	13.044	-0.147	-0.147	0.000	0.000	0.000	0.000
173	A	174	ASN	0	-0.035	-0.013	14.821	0.119	0.119	0.000	0.000	0.000	0.000
174	A	175	GLY	0	0.052	0.019	18.439	-0.046	-0.046	0.000	0.000	0.000	0.000
175	A	176	ILE	0	-0.014	0.018	21.373	0.027	0.027	0.000	0.000	0.000	0.000
176	A	177	SER	0	0.016	0.000	25.153	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	178	GLU	-1	-0.825	-0.909	27.154	-0.220	-0.220	0.000	0.000	0.000	0.000
178	A	179	LEU	0	-0.010	0.001	29.837	0.015	0.015	0.000	0.000	0.000	0.000
179	A	180	SER	0	-0.045	-0.054	30.597	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	181	ARG	1	0.936	0.955	30.152	0.070	0.070	0.000	0.000	0.000	0.000
181	A	182	LYS	1	0.885	0.936	32.285	0.074	0.074	0.000	0.000	0.000	0.000
182	A	183	GLU	-1	-0.807	-0.876	34.465	-0.110	-0.110	0.000	0.000	0.000	0.000
183	A	184	ILE	0	-0.021	0.014	29.044	0.003	0.003	0.000	0.000	0.000	0.000
184	A	185	PHE	0	-0.034	-0.034	28.466	0.009	0.009	0.000	0.000	0.000	0.000
185	A	186	SER	0	-0.035	0.004	34.591	0.009	0.009	0.000	0.000	0.000	0.000
186	A	187	GLY	0	-0.030	-0.011	38.273	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	188	LEU	0	0.015	-0.009	37.092	0.002	0.002	0.000	0.000	0.000	0.000
188	A	189	PRO	0	0.040	0.042	36.665	0.002	0.002	0.000	0.000	0.000	0.000
189	A	190	GLU	-1	-0.905	-0.940	35.412	-0.055	-0.055	0.000	0.000	0.000	0.000
190	A	191	LEU	0	-0.047	-0.035	32.969	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	192	LYS	1	0.903	0.937	31.992	0.082	0.082	0.000	0.000	0.000	0.000
192	A	193	GLY	0	0.053	0.032	30.981	0.002	0.002	0.000	0.000	0.000	0.000
193	A	194	MET	0	-0.025	-0.005	25.348	-0.009	-0.009	0.000	0.000	0.000	0.000
194	A	195	GLY	0	0.018	0.008	26.692	0.014	0.014	0.000	0.000	0.000	0.000
195	A	196	ILE	0	-0.034	-0.034	22.282	0.003	0.003	0.000	0.000	0.000	0.000
196	A	197	ARG	1	0.940	0.959	22.922	0.241	0.241	0.000	0.000	0.000	0.000
197	A	198	MET	0	-0.049	-0.015	16.194	0.015	0.015	0.000	0.000	0.000	0.000
198	A	199	THR	0	0.012	-0.007	19.909	0.005	0.005	0.000	0.000	0.000	0.000
199	A	200	GLU	-1	-0.947	-0.971	16.247	-0.620	-0.620	0.000	0.000	0.000	0.000
200	A	201	PRO	0	0.004	0.020	13.491	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	202	VAL	0	-0.007	-0.012	7.663	-0.112	-0.112	0.000	0.000	0.000	0.000
202	A	203	TYR	0	0.033	-0.009	3.957	-0.327	-0.157	0.000	-0.027	-0.143	0.000
203	A	204	LEU	0	-0.034	-0.010	10.264	0.231	0.231	0.000	0.000	0.000	0.000
204	A	205	SER	0	0.038	0.008	13.576	-0.102	-0.102	0.000	0.000	0.000	0.000
205	A	206	PRO	0	-0.008	0.001	15.601	0.038	0.038	0.000	0.000	0.000	0.000
206	A	207	SER	0	-0.006	0.012	19.303	0.024	0.024	0.000	0.000	0.000	0.000
207	A	208	PHE	0	-0.008	-0.041	19.776	0.021	0.021	0.000	0.000	0.000	0.000
208	A	209	ASP	-1	-0.881	-0.900	23.707	-0.197	-0.197	0.000	0.000	0.000	0.000
209	A	210	SER	0	0.030	0.001	26.223	0.022	0.022	0.000	0.000	0.000	0.000
210	A	211	VAL	0	-0.014	0.016	25.505	0.010	0.010	0.000	0.000	0.000	0.000
211	A	212	LEU	0	0.013	-0.005	28.682	0.001	0.001	0.000	0.000	0.000	0.000
212	A	213	PRO	0	0.053	0.022	30.670	0.001	0.001	0.000	0.000	0.000	0.000
213	A	214	ARG	1	0.989	1.003	31.698	0.124	0.124	0.000	0.000	0.000	0.000
214	A	215	TYR	0	-0.007	-0.007	31.794	0.006	0.006	0.000	0.000	0.000	0.000
215	A	216	LEU	0	0.003	0.018	25.957	-0.006	-0.006	0.000	0.000	0.000	0.000
216	A	217	PHE	0	0.043	0.017	26.517	0.017	0.017	0.000	0.000	0.000	0.000
217	A	218	LEU	0	-0.020	0.009	19.570	-0.006	-0.006	0.000	0.000	0.000	0.000
218	A	219	GLN	0	0.023	0.014	22.248	0.023	0.023	0.000	0.000	0.000	0.000
219	A	220	ASN	0	0.013	0.006	17.824	-0.064	-0.064	0.000	0.000	0.000	0.000
220	A	221	LEU	0	0.080	0.040	18.661	0.029	0.029	0.000	0.000	0.000	0.000
221	A	222	PRO	0	0.052	0.032	19.159	0.011	0.011	0.000	0.000	0.000	0.000
222	A	223	SER	0	-0.018	-0.018	22.094	0.020	0.020	0.000	0.000	0.000	0.000
223	A	224	ALA	0	0.005	-0.002	23.909	0.010	0.010	0.000	0.000	0.000	0.000
224	A	225	LEU	0	0.001	0.010	23.941	0.004	0.004	0.000	0.000	0.000	0.000
225	A	226	VAL	0	-0.008	-0.002	25.834	0.010	0.010	0.000	0.000	0.000	0.000
226	A	227	SER	0	0.012	-0.010	28.161	0.013	0.013	0.000	0.000	0.000	0.000
227	A	228	HIS	0	-0.048	-0.036	28.642	0.012	0.012	0.000	0.000	0.000	0.000
228	A	229	VAL	0	-0.044	-0.008	28.448	0.007	0.007	0.000	0.000	0.000	0.000
229	A	230	LEU	0	-0.042	-0.032	31.468	0.008	0.008	0.000	0.000	0.000	0.000
230	A	231	ASN	0	-0.018	0.007	34.111	0.000	0.000	0.000	0.000	0.000	0.000
231	A	232	PRO	0	0.001	0.005	35.549	0.005	0.005	0.000	0.000	0.000	0.000
232	A	233	GLN	0	-0.033	-0.022	38.606	-0.008	-0.008	0.000	0.000	0.000	0.000
233	A	234	PRO	0	-0.008	-0.021	41.440	0.002	0.002	0.000	0.000	0.000	0.000
234	A	235	GLY	0	-0.028	-0.010	43.636	0.002	0.002	0.000	0.000	0.000	0.000
235	A	236	GLU	-1	-0.848	-0.908	41.940	-0.021	-0.021	0.000	0.000	0.000	0.000
236	A	237	LYS	1	0.844	0.908	44.283	0.012	0.012	0.000	0.000	0.000	0.000
237	A	238	ILE	0	-0.019	-0.019	37.673	0.004	0.004	0.000	0.000	0.000	0.000
238	A	239	LEU	0	0.013	0.014	39.436	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	240	ASP	-1	-0.796	-0.885	34.057	-0.027	-0.027	0.000	0.000	0.000	0.000
240	A	241	LEU	0	-0.026	-0.017	35.712	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	242	CYS	0	-0.087	-0.046	31.760	0.005	0.005	0.000	0.000	0.000	0.000
242	A	243	ALA	0	0.092	0.065	31.943	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	244	ALA	0	-0.035	0.012	31.588	-0.011	-0.011	0.000	0.000	0.000	0.000
244	A	245	PRO	0	-0.053	-0.052	27.959	0.005	0.005	0.000	0.000	0.000	0.000
245	A	246	GLY	0	0.085	0.038	30.981	-0.007	-0.007	0.000	0.000	0.000	0.000
246	A	247	GLY	0	-0.017	-0.006	28.382	-0.008	-0.008	0.000	0.000	0.000	0.000
247	A	248	LYS	1	0.815	0.888	25.078	0.031	0.031	0.000	0.000	0.000	0.000
248	A	249	THR	0	0.016	0.000	30.397	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	250	THR	0	0.003	-0.012	32.132	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	251	HIS	0	-0.092	-0.037	28.413	0.001	0.001	0.000	0.000	0.000	0.000
251	A	252	ILE	0	0.045	0.010	32.470	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	253	ALA	0	0.046	0.019	35.179	0.001	0.001	0.000	0.000	0.000	0.000
253	A	254	ALA	0	-0.021	-0.014	34.369	0.000	0.000	0.000	0.000	0.000	0.000
254	A	255	LEU	0	-0.034	-0.013	32.336	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	256	MET	0	-0.046	0.006	36.452	0.003	0.003	0.000	0.000	0.000	0.000
256	A	257	HIS	0	-0.057	-0.033	38.976	0.000	0.000	0.000	0.000	0.000	0.000
257	A	258	ASP	-1	-0.738	-0.823	40.472	-0.065	-0.065	0.000	0.000	0.000	0.000
258	A	259	GLN	0	-0.048	-0.015	42.023	0.007	0.007	0.000	0.000	0.000	0.000
259	A	260	GLY	0	0.075	0.022	44.588	0.002	0.002	0.000	0.000	0.000	0.000
260	A	261	GLU	-1	-0.827	-0.872	44.456	-0.022	-0.022	0.000	0.000	0.000	0.000
261	A	262	VAL	0	0.004	0.001	37.894	0.003	0.003	0.000	0.000	0.000	0.000
262	A	263	ILE	0	-0.032	-0.007	41.215	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	264	ALA	0	0.024	0.013	36.826	0.002	0.002	0.000	0.000	0.000	0.000
264	A	265	LEU	0	0.025	0.011	37.636	0.000	0.000	0.000	0.000	0.000	0.000
265	A	266	ASP	-1	-0.804	-0.920	33.357	-0.006	-0.006	0.000	0.000	0.000	0.000
266	A	267	LYS	1	0.880	0.939	35.886	-0.034	-0.034	0.000	0.000	0.000	0.000
267	A	268	ILE	0	-0.041	-0.020	32.909	0.000	0.000	0.000	0.000	0.000	0.000
268	A	269	PHE	0	0.119	0.043	36.759	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	270	ASN	0	0.021	-0.002	35.470	-0.005	-0.005	0.000	0.000	0.000	0.000
270	A	271	LYS	1	0.855	0.923	30.128	0.003	0.003	0.000	0.000	0.000	0.000
271	A	272	VAL	0	0.069	0.034	34.417	-0.007	-0.007	0.000	0.000	0.000	0.000
272	A	273	GLU	-1	-0.826	-0.895	37.349	-0.045	-0.045	0.000	0.000	0.000	0.000
273	A	274	LYS	1	0.847	0.933	30.949	0.100	0.100	0.000	0.000	0.000	0.000
274	A	275	ILE	0	0.027	0.014	34.127	-0.008	-0.008	0.000	0.000	0.000	0.000
275	A	276	LYS	1	0.874	0.920	35.513	0.031	0.031	0.000	0.000	0.000	0.000
276	A	277	GLN	0	-0.032	-0.019	35.509	-0.011	-0.011	0.000	0.000	0.000	0.000
277	A	278	ASN	0	-0.030	-0.024	30.943	-0.015	-0.015	0.000	0.000	0.000	0.000
278	A	279	ALA	0	0.048	0.028	34.707	-0.007	-0.007	0.000	0.000	0.000	0.000
279	A	280	LEU	0	0.011	0.014	37.447	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	281	LEU	0	-0.068	-0.027	33.062	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	282	LEU	0	-0.060	-0.044	31.782	-0.006	-0.006	0.000	0.000	0.000	0.000
282	A	283	GLY	0	0.004	0.008	36.092	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	284	LEU	0	-0.065	-0.022	36.237	0.002	0.002	0.000	0.000	0.000	0.000
284	A	285	ASN	0	-0.051	-0.054	40.013	0.002	0.002	0.000	0.000	0.000	0.000
285	A	286	SER	0	-0.054	-0.036	41.663	0.005	0.005	0.000	0.000	0.000	0.000
286	A	287	ILE	0	-0.041	-0.018	36.887	0.003	0.003	0.000	0.000	0.000	0.000
287	A	288	ARG	1	0.897	0.944	41.129	0.024	0.024	0.000	0.000	0.000	0.000
288	A	289	ALA	0	-0.034	-0.013	39.083	0.003	0.003	0.000	0.000	0.000	0.000
289	A	290	PHE	0	0.037	0.013	40.626	0.000	0.000	0.000	0.000	0.000	0.000
290	A	291	CYS	0	-0.069	-0.030	40.214	0.001	0.001	0.000	0.000	0.000	0.000
291	A	292	PHE	0	0.044	0.002	40.200	0.002	0.002	0.000	0.000	0.000	0.000
292	A	293	ASP	-1	-0.837	-0.890	39.635	0.035	0.035	0.000	0.000	0.000	0.000
293	A	294	GLY	0	0.094	0.041	38.378	0.000	0.000	0.000	0.000	0.000	0.000
294	A	295	THR	0	-0.119	-0.094	38.114	0.003	0.003	0.000	0.000	0.000	0.000
295	A	296	LYS	1	0.875	0.938	40.545	-0.029	-0.029	0.000	0.000	0.000	0.000
296	A	297	ALA	0	0.067	0.047	42.230	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	298	VAL	0	-0.033	-0.005	44.214	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	299	LYN	0	0.014	0.032	46.763	0.001	0.001	0.000	0.000	0.000	0.000
299	A	300	LEU	0	-0.058	-0.037	49.401	0.003	0.003	0.000	0.000	0.000	0.000
300	A	301	ASP	-1	-0.924	-0.956	52.712	0.013	0.013	0.000	0.000	0.000	0.000
301	A	302	MET	0	-0.041	-0.034	55.513	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	303	VAL	0	-0.024	-0.010	55.811	0.000	0.000	0.000	0.000	0.000	0.000
303	A	304	GLU	-1	-0.736	-0.871	53.160	-0.007	-0.007	0.000	0.000	0.000	0.000
304	A	305	ASP	-1	-1.009	-1.005	55.271	0.001	0.001	0.000	0.000	0.000	0.000
305	A	306	THR	0	-0.087	-0.049	55.808	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	307	GLU	-1	-0.956	-0.975	54.438	-0.015	-0.015	0.000	0.000	0.000	0.000
307	A	308	GLY	0	-0.057	-0.027	51.163	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	309	GLU	-1	-0.981	-1.005	48.055	-0.016	-0.016	0.000	0.000	0.000	0.000
309	A	310	PRO	0	-0.067	-0.012	44.365	0.002	0.002	0.000	0.000	0.000	0.000
310	A	311	PRO	0	-0.036	-0.031	46.545	0.000	0.000	0.000	0.000	0.000	0.000
311	A	312	PHE	0	0.022	0.008	43.275	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	313	LEU	0	0.074	0.042	48.195	0.004	0.004	0.000	0.000	0.000	0.000
313	A	314	PRO	0	-0.018	-0.002	47.789	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	315	GLU	-1	-0.894	-0.945	47.068	0.017	0.017	0.000	0.000	0.000	0.000
315	A	316	SER	0	-0.010	-0.017	47.105	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	317	PHE	0	-0.005	-0.018	42.839	-0.004	-0.004	0.000	0.000	0.000	0.000
317	A	318	ASP	-1	-0.807	-0.877	43.865	-0.009	-0.009	0.000	0.000	0.000	0.000
318	A	319	ARG	1	0.829	0.902	38.230	0.023	0.023	0.000	0.000	0.000	0.000
319	A	320	ILE	0	-0.013	0.001	37.196	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	321	LEU	0	-0.016	-0.005	30.416	0.003	0.003	0.000	0.000	0.000	0.000
321	A	322	LEU	0	-0.033	-0.009	32.342	0.000	0.000	0.000	0.000	0.000	0.000
322	A	323	ASP	-1	-0.757	-0.847	27.407	0.000	0.000	0.000	0.000	0.000	0.000
323	A	324	ALA	0	-0.006	-0.002	29.291	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	325	PRO	0	0.003	0.007	27.682	0.002	0.002	0.000	0.000	0.000	0.000
325	A	326	CYS	0	-0.004	0.005	23.973	0.010	0.010	0.000	0.000	0.000	0.000
326	A	327	SER	0	-0.028	-0.020	22.052	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	328	GLY	0	0.023	0.022	20.408	0.001	0.001	0.000	0.000	0.000	0.000
328	A	329	MET	0	-0.040	-0.033	16.133	-0.012	-0.012	0.000	0.000	0.000	0.000
329	A	330	GLY	0	0.014	0.021	15.465	0.062	0.062	0.000	0.000	0.000	0.000
330	A	331	GLN	0	-0.017	0.009	15.088	-0.078	-0.078	0.000	0.000	0.000	0.000
331	A	332	ARG	1	0.757	0.895	8.039	0.308	0.308	0.000	0.000	0.000	0.000
332	A	333	PRO	0	-0.059	-0.030	9.833	-0.079	-0.079	0.000	0.000	0.000	0.000
333	A	334	ASN	0	0.044	-0.010	11.066	-0.020	-0.020	0.000	0.000	0.000	0.000
334	A	335	MET	0	0.035	0.017	8.704	0.162	0.162	0.000	0.000	0.000	0.000
335	A	336	ALA	0	-0.037	-0.022	11.564	0.153	0.153	0.000	0.000	0.000	0.000
336	A	337	CYS	0	0.008	0.023	14.837	-0.082	-0.082	0.000	0.000	0.000	0.000
337	A	338	THR	0	-0.052	-0.028	17.929	0.027	0.027	0.000	0.000	0.000	0.000
338	A	339	TRP	0	0.010	0.009	21.118	-0.024	-0.024	0.000	0.000	0.000	0.000
339	A	340	SER	0	-0.041	-0.031	23.211	0.025	0.025	0.000	0.000	0.000	0.000
340	A	341	VAL	0	0.055	0.014	24.375	-0.003	-0.003	0.000	0.000	0.000	0.000
341	A	342	LYS	1	0.935	0.966	26.014	-0.153	-0.153	0.000	0.000	0.000	0.000
342	A	343	GLU	-1	-0.828	-0.913	26.278	0.152	0.152	0.000	0.000	0.000	0.000
343	A	344	VAL	0	0.009	0.025	22.268	-0.013	-0.013	0.000	0.000	0.000	0.000
344	A	345	ALA	0	0.005	0.004	25.066	-0.008	-0.008	0.000	0.000	0.000	0.000
345	A	346	SER	0	-0.085	-0.049	27.734	-0.017	-0.017	0.000	0.000	0.000	0.000
346	A	347	TYR	0	0.009	0.002	26.194	-0.021	-0.021	0.000	0.000	0.000	0.000
347	A	348	GLN	0	-0.036	-0.025	29.932	-0.018	-0.018	0.000	0.000	0.000	0.000
348	A	349	PRO	0	0.035	0.003	31.366	-0.010	-0.010	0.000	0.000	0.000	0.000
349	A	350	LEU	0	-0.009	-0.001	32.092	-0.008	-0.008	0.000	0.000	0.000	0.000
350	A	351	GLN	0	0.032	-0.009	27.186	-0.003	-0.003	0.000	0.000	0.000	0.000
351	A	352	ARG	1	0.880	0.958	32.905	-0.131	-0.131	0.000	0.000	0.000	0.000
352	A	353	LYS	1	0.920	0.964	35.810	-0.073	-0.073	0.000	0.000	0.000	0.000
353	A	354	LEU	0	0.018	0.003	33.580	-0.005	-0.005	0.000	0.000	0.000	0.000
354	A	355	PHE	0	0.030	0.018	33.920	-0.006	-0.006	0.000	0.000	0.000	0.000
355	A	356	THR	0	-0.036	-0.033	36.921	-0.003	-0.003	0.000	0.000	0.000	0.000
356	A	357	ALA	0	0.003	0.002	40.140	-0.003	-0.003	0.000	0.000	0.000	0.000
357	A	358	ALA	0	0.021	0.010	37.899	-0.004	-0.004	0.000	0.000	0.000	0.000
358	A	359	VAL	0	-0.001	-0.003	39.409	-0.004	-0.004	0.000	0.000	0.000	0.000
359	A	360	GLN	0	-0.022	-0.022	41.714	-0.004	-0.004	0.000	0.000	0.000	0.000
360	A	361	LEU	0	0.018	0.024	42.290	-0.002	-0.002	0.000	0.000	0.000	0.000
361	A	362	LEU	0	-0.048	-0.007	40.498	-0.004	-0.004	0.000	0.000	0.000	0.000
362	A	363	LYS	1	0.899	0.943	43.871	0.010	0.010	0.000	0.000	0.000	0.000
363	A	364	PRO	0	0.004	-0.014	45.227	0.002	0.002	0.000	0.000	0.000	0.000
364	A	365	GLU	-1	-0.950	-0.970	45.099	0.003	0.003	0.000	0.000	0.000	0.000
365	A	366	GLY	0	0.030	0.042	43.067	-0.004	-0.004	0.000	0.000	0.000	0.000
366	A	367	VAL	0	-0.046	-0.041	36.590	0.005	0.005	0.000	0.000	0.000	0.000
367	A	368	LEU	0	-0.002	0.000	35.693	-0.003	-0.003	0.000	0.000	0.000	0.000
368	A	369	VAL	0	-0.002	-0.009	30.649	0.006	0.006	0.000	0.000	0.000	0.000
369	A	370	TYR	0	-0.053	-0.033	28.491	-0.006	-0.006	0.000	0.000	0.000	0.000
370	A	371	SER	0	0.000	-0.033	26.314	0.003	0.003	0.000	0.000	0.000	0.000
371	A	372	THR	0	-0.028	-0.017	23.928	0.001	0.001	0.000	0.000	0.000	0.000
372	A	373	CYS	0	-0.016	-0.027	20.080	-0.006	-0.006	0.000	0.000	0.000	0.000
373	A	374	THR	0	-0.012	-0.032	19.559	0.035	0.035	0.000	0.000	0.000	0.000
374	A	375	ILE	0	0.048	0.021	15.488	-0.009	-0.009	0.000	0.000	0.000	0.000
375	A	376	THR	0	-0.032	-0.032	19.468	0.022	0.022	0.000	0.000	0.000	0.000
376	A	377	LEU	0	0.052	0.019	22.185	-0.023	-0.023	0.000	0.000	0.000	0.000
377	A	378	ALA	0	0.012	0.013	24.990	-0.022	-0.022	0.000	0.000	0.000	0.000
378	A	379	GLU	-1	-0.720	-0.825	24.364	0.168	0.168	0.000	0.000	0.000	0.000
379	A	380	ASN	0	0.004	0.019	22.270	-0.038	-0.038	0.000	0.000	0.000	0.000
380	A	381	GLU	-1	-0.643	-0.795	24.550	0.195	0.195	0.000	0.000	0.000	0.000
381	A	382	GLU	-1	-0.847	-0.922	28.263	0.163	0.163	0.000	0.000	0.000	0.000
382	A	383	GLN	0	-0.040	-0.010	29.827	-0.012	-0.012	0.000	0.000	0.000	0.000
383	A	384	VAL	0	-0.002	0.003	30.028	-0.012	-0.012	0.000	0.000	0.000	0.000
384	A	385	ALA	0	0.047	0.026	32.510	-0.009	-0.009	0.000	0.000	0.000	0.000
385	A	386	TRP	0	-0.014	-0.005	34.304	-0.009	-0.009	0.000	0.000	0.000	0.000
386	A	387	ALA	0	-0.014	-0.007	35.414	-0.007	-0.007	0.000	0.000	0.000	0.000
387	A	388	LEU	0	-0.014	-0.013	35.381	-0.006	-0.006	0.000	0.000	0.000	0.000
388	A	389	THR	0	-0.063	-0.022	38.326	-0.002	-0.002	0.000	0.000	0.000	0.000
389	A	390	LYS	1	0.874	0.946	40.099	-0.069	-0.069	0.000	0.000	0.000	0.000
390	A	391	PHE	0	-0.016	-0.027	39.241	-0.005	-0.005	0.000	0.000	0.000	0.000
391	A	392	PRO	0	0.046	0.023	41.808	0.000	0.000	0.000	0.000	0.000	0.000
392	A	393	CYS	0	-0.011	0.005	43.625	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	394	LEU	0	-0.029	-0.004	38.174	-0.003	-0.003	0.000	0.000	0.000	0.000
394	A	395	GLN	0	0.016	0.008	39.881	0.001	0.001	0.000	0.000	0.000	0.000
395	A	396	LEU	0	-0.038	-0.015	32.320	-0.003	-0.003	0.000	0.000	0.000	0.000
396	A	397	GLN	0	0.031	0.013	35.418	-0.002	-0.002	0.000	0.000	0.000	0.000
397	A	398	PRO	0	0.022	0.016	33.012	0.005	0.005	0.000	0.000	0.000	0.000
398	A	399	GLN	0	-0.066	-0.051	28.480	-0.016	-0.016	0.000	0.000	0.000	0.000
399	A	400	GLU	-1	-0.934	-0.931	30.649	-0.031	-0.031	0.000	0.000	0.000	0.000
400	A	401	PRO	0	0.038	-0.004	26.991	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	402	GLN	0	0.012	0.006	25.575	0.000	0.000	0.000	0.000	0.000	0.000
402	A	403	ILE	0	-0.035	-0.025	20.758	-0.014	-0.014	0.000	0.000	0.000	0.000
403	A	404	GLY	0	-0.022	-0.011	20.461	-0.003	-0.003	0.000	0.000	0.000	0.000
404	A	405	GLY	0	-0.053	-0.027	20.318	0.001	0.001	0.000	0.000	0.000	0.000
405	A	406	GLU	-1	-0.802	-0.882	21.406	0.124	0.124	0.000	0.000	0.000	0.000
406	A	407	GLY	0	-0.011	-0.012	22.962	0.022	0.022	0.000	0.000	0.000	0.000
407	A	408	MET	0	-0.072	-0.041	20.667	0.026	0.026	0.000	0.000	0.000	0.000
408	A	409	ARG	1	0.939	0.971	23.827	-0.235	-0.235	0.000	0.000	0.000	0.000
409	A	410	GLY	0	0.035	-0.004	25.531	0.029	0.029	0.000	0.000	0.000	0.000
410	A	411	ALA	0	-0.053	-0.012	28.042	-0.006	-0.006	0.000	0.000	0.000	0.000
411	A	412	GLY	0	0.000	0.007	30.512	-0.012	-0.012	0.000	0.000	0.000	0.000
412	A	413	LEU	0	-0.020	-0.001	30.031	-0.011	-0.011	0.000	0.000	0.000	0.000
413	A	414	SER	0	0.002	-0.025	32.218	0.009	0.009	0.000	0.000	0.000	0.000
414	A	415	CYS	0	0.022	-0.005	30.514	0.009	0.009	0.000	0.000	0.000	0.000
415	A	416	GLU	-1	-0.839	-0.903	30.954	0.096	0.096	0.000	0.000	0.000	0.000
416	A	417	GLN	0	0.035	0.022	32.992	0.001	0.001	0.000	0.000	0.000	0.000
417	A	418	LEU	0	-0.028	-0.017	27.211	-0.003	-0.003	0.000	0.000	0.000	0.000
418	A	419	LYS	1	0.836	0.897	27.756	-0.117	-0.117	0.000	0.000	0.000	0.000
419	A	420	GLN	0	-0.002	0.018	29.083	-0.007	-0.007	0.000	0.000	0.000	0.000
420	A	421	LEU	0	-0.034	-0.001	27.091	-0.007	-0.007	0.000	0.000	0.000	0.000
421	A	422	GLN	0	0.038	0.016	24.282	-0.007	-0.007	0.000	0.000	0.000	0.000
422	A	423	ARG	1	0.727	0.827	19.501	-0.269	-0.269	0.000	0.000	0.000	0.000
423	A	424	PHE	0	-0.015	-0.007	17.390	0.008	0.008	0.000	0.000	0.000	0.000
424	A	425	ASP	-1	-0.760	-0.871	14.305	0.602	0.602	0.000	0.000	0.000	0.000
425	A	426	PRO	0	0.000	-0.003	10.855	-0.011	-0.011	0.000	0.000	0.000	0.000
426	A	427	SER	0	-0.057	-0.038	9.912	0.058	0.058	0.000	0.000	0.000	0.000
427	A	428	ALA	0	-0.039	-0.011	10.996	0.050	0.050	0.000	0.000	0.000	0.000
428	A	429	VAL	0	-0.023	-0.015	9.967	-0.021	-0.021	0.000	0.000	0.000	0.000
429	A	430	PRO	0	0.014	-0.005	7.044	0.188	0.188	0.000	0.000	0.000	0.000
430	A	431	LEU	0	-0.015	-0.007	2.318	-1.727	-0.682	1.719	-0.923	-1.841	0.001
431	A	432	PRO	0	-0.020	0.009	3.545	-2.159	-1.760	0.005	-0.168	-0.236	-0.001
432	A	433	ASP	-1	-0.808	-0.918	2.032	-28.533	-24.879	3.267	-3.771	-3.150	-0.048
433	A	434	THR	0	-0.042	-0.008	4.913	1.141	1.154	-0.001	-0.004	-0.008	0.000
434	A	435	ASP	-1	-0.796	-0.914	8.591	-1.482	-1.482	0.000	0.000	0.000	0.000
435	A	436	MET	0	0.013	0.008	10.947	0.140	0.140	0.000	0.000	0.000	0.000
436	A	437	ASP	-1	-0.810	-0.889	13.861	-0.683	-0.683	0.000	0.000	0.000	0.000
437	A	438	SER	0	-0.034	-0.022	10.642	0.000	0.000	0.000	0.000	0.000	0.000
438	A	439	LEU	0	-0.091	-0.056	12.658	0.097	0.097	0.000	0.000	0.000	0.000
439	A	440	ARG	1	0.749	0.854	14.856	0.729	0.729	0.000	0.000	0.000	0.000
440	A	441	GLU	-1	-0.892	-0.925	15.949	-0.515	-0.515	0.000	0.000	0.000	0.000
441	A	442	ALA	0	-0.023	-0.002	14.259	0.012	0.012	0.000	0.000	0.000	0.000
442	A	443	ARG	1	0.955	0.987	16.215	0.449	0.449	0.000	0.000	0.000	0.000
443	A	444	ARG	1	0.994	0.990	17.504	0.253	0.253	0.000	0.000	0.000	0.000
444	A	445	GLU	-1	-0.844	-0.939	18.928	-0.314	-0.314	0.000	0.000	0.000	0.000
445	A	446	ASP	-1	-0.835	-0.907	14.534	-0.358	-0.358	0.000	0.000	0.000	0.000
446	A	447	MET	0	-0.025	-0.006	14.442	-0.035	-0.035	0.000	0.000	0.000	0.000
447	A	448	LEU	0	0.001	0.004	15.520	-0.005	-0.005	0.000	0.000	0.000	0.000
448	A	449	ARG	1	0.852	0.919	13.172	0.306	0.306	0.000	0.000	0.000	0.000
449	A	450	LEU	0	0.011	-0.007	9.614	0.061	0.061	0.000	0.000	0.000	0.000
450	A	451	ALA	0	-0.009	0.006	13.261	0.020	0.020	0.000	0.000	0.000	0.000
451	A	452	ASN	0	0.037	0.017	15.351	0.037	0.037	0.000	0.000	0.000	0.000
452	A	453	LYS	1	0.881	0.949	14.150	0.070	0.070	0.000	0.000	0.000	0.000
453	A	454	ASP	-1	-0.749	-0.816	9.262	-0.622	-0.622	0.000	0.000	0.000	0.000
454	A	455	SER	0	-0.028	-0.009	11.895	-0.114	-0.114	0.000	0.000	0.000	0.000
455	A	456	ILE	0	-0.044	-0.026	13.253	0.077	0.077	0.000	0.000	0.000	0.000
456	A	457	GLY	0	-0.003	-0.011	14.919	0.024	0.024	0.000	0.000	0.000	0.000
457	A	458	PHE	0	-0.031	-0.041	16.610	-0.039	-0.039	0.000	0.000	0.000	0.000
458	A	459	PHE	0	0.004	0.017	20.248	0.023	0.023	0.000	0.000	0.000	0.000
459	A	460	ILE	0	0.042	0.022	23.475	-0.014	-0.014	0.000	0.000	0.000	0.000
460	A	461	ALA	0	0.019	0.022	26.694	0.008	0.008	0.000	0.000	0.000	0.000
461	A	462	LYS	1	0.904	0.960	30.044	-0.012	-0.012	0.000	0.000	0.000	0.000
462	A	463	PHE	0	-0.006	-0.008	33.058	0.009	0.009	0.000	0.000	0.000	0.000
463	A	464	VAL	0	0.018	0.016	36.835	-0.007	-0.007	0.000	0.000	0.000	0.000
464	A	465	LYS	1	0.762	0.883	40.424	-0.017	-0.017	0.000	0.000	0.000	0.000
465	A	466	CYS	0	0.018	0.014	43.582	-0.004	-0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)