FMO DATABASE

FMODB ID: NN7YQ

Calculation Name: 2DZD-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2DZD

Chain ID: A

ChEMBL ID:

UniProt ID: Q05FZ3

Base Structure: X-ray

Registration Date: 2023-09-23

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
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	459
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8600797.373172
FMO2-HF: Nuclear repulsion	8422564.845178
FMO2-HF: Total energy	-178232.527995
FMO2-MP2: Total energy	-178756.692955

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:3:THR)

Summations of interaction energy for fragment #1(A:3:THR)

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.
-3.802	-1.058	0.347	-1.333	-1.759	-0.011

Interaction energy analysis for fragmet #1(A:3:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.050 / q_NPA : -0.041

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	5	ARG	1	0.921	0.956	2.812	-0.681	1.966	0.348	-1.331	-1.665	-0.011
4	A	6	ILE	0	-0.054	-0.021	5.215	0.790	0.887	-0.001	-0.002	-0.094	0.000
5	A	7	ARG	1	0.857	0.921	8.398	0.933	0.933	0.000	0.000	0.000	0.000
6	A	8	LYS	1	0.744	0.857	9.997	0.728	0.728	0.000	0.000	0.000	0.000
7	A	9	VAL	0	0.015	0.010	13.196	-0.089	-0.089	0.000	0.000	0.000	0.000
8	A	10	LEU	0	-0.016	-0.004	15.436	0.069	0.069	0.000	0.000	0.000	0.000
9	A	11	VAL	0	-0.009	-0.013	18.961	-0.011	-0.011	0.000	0.000	0.000	0.000
10	A	12	ALA	0	-0.001	0.006	21.549	0.023	0.023	0.000	0.000	0.000	0.000
11	A	13	ASN	0	-0.074	-0.057	23.867	0.031	0.031	0.000	0.000	0.000	0.000
12	A	14	ARG	1	0.796	0.886	26.711	0.124	0.124	0.000	0.000	0.000	0.000
13	A	15	GLY	0	0.009	0.002	29.243	0.005	0.005	0.000	0.000	0.000	0.000
14	A	16	GLU	-1	-0.762	-0.865	28.970	-0.118	-0.118	0.000	0.000	0.000	0.000
15	A	17	ILE	0	0.018	0.027	24.411	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	18	ALA	0	0.044	0.025	24.512	-0.016	-0.016	0.000	0.000	0.000	0.000
17	A	19	ILE	0	-0.038	-0.014	24.033	-0.013	-0.013	0.000	0.000	0.000	0.000
18	A	20	ARG	1	0.721	0.832	22.144	0.099	0.099	0.000	0.000	0.000	0.000
19	A	21	VAL	0	0.048	0.022	19.082	0.000	0.000	0.000	0.000	0.000	0.000
20	A	22	PHE	0	0.024	0.006	19.657	-0.025	-0.025	0.000	0.000	0.000	0.000
21	A	23	ARG	1	0.778	0.889	20.229	0.103	0.103	0.000	0.000	0.000	0.000
22	A	24	ALA	0	0.054	0.037	18.381	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	25	CYS	0	-0.032	-0.016	15.552	-0.033	-0.033	0.000	0.000	0.000	0.000
24	A	26	THR	0	-0.023	-0.022	15.648	-0.025	-0.025	0.000	0.000	0.000	0.000
25	A	27	GLU	-1	-0.936	-0.979	17.629	-0.122	-0.122	0.000	0.000	0.000	0.000
26	A	28	LEU	0	-0.004	0.012	12.761	0.031	0.031	0.000	0.000	0.000	0.000
27	A	29	GLY	0	-0.042	-0.015	12.667	-0.061	-0.061	0.000	0.000	0.000	0.000
28	A	30	ILE	0	-0.087	-0.029	10.749	-0.052	-0.052	0.000	0.000	0.000	0.000
29	A	31	ARG	1	0.800	0.889	13.496	0.451	0.451	0.000	0.000	0.000	0.000
30	A	32	THR	0	0.012	-0.011	15.783	-0.034	-0.034	0.000	0.000	0.000	0.000
31	A	33	VAL	0	0.006	-0.003	18.523	0.015	0.015	0.000	0.000	0.000	0.000
32	A	34	ALA	0	0.012	0.009	21.005	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	35	ILE	0	0.013	0.008	24.291	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	36	TYR	0	0.007	0.015	26.863	0.014	0.014	0.000	0.000	0.000	0.000
35	A	37	SER	0	0.094	0.024	30.686	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	38	LYS	1	0.845	0.891	33.861	0.134	0.134	0.000	0.000	0.000	0.000
37	A	39	GLU	-1	-0.854	-0.911	37.159	-0.116	-0.116	0.000	0.000	0.000	0.000
38	A	40	ASP	-1	-0.788	-0.860	32.978	-0.131	-0.131	0.000	0.000	0.000	0.000
39	A	41	VAL	0	-0.020	-0.012	33.790	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	42	GLY	0	-0.002	0.004	35.321	0.000	0.000	0.000	0.000	0.000	0.000
41	A	43	SER	0	-0.028	-0.006	32.502	0.010	0.010	0.000	0.000	0.000	0.000
42	A	44	TYR	0	0.047	0.004	31.115	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	45	HIS	0	0.036	0.019	27.612	0.008	0.008	0.000	0.000	0.000	0.000
44	A	46	ARG	1	0.869	0.954	27.662	0.148	0.148	0.000	0.000	0.000	0.000
45	A	47	TYR	0	-0.090	-0.063	28.415	-0.010	-0.010	0.000	0.000	0.000	0.000
46	A	48	LYS	1	0.846	0.920	26.836	0.136	0.136	0.000	0.000	0.000	0.000
47	A	49	ALA	0	0.052	0.042	22.354	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	50	ASP	-1	-0.805	-0.874	19.402	-0.293	-0.293	0.000	0.000	0.000	0.000
49	A	51	GLU	-1	-0.813	-0.878	20.209	-0.371	-0.371	0.000	0.000	0.000	0.000
50	A	52	ALA	0	0.012	-0.001	23.686	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	53	TYR	0	-0.075	-0.060	22.245	0.024	0.024	0.000	0.000	0.000	0.000
52	A	54	LEU	0	-0.058	-0.027	27.596	0.003	0.003	0.000	0.000	0.000	0.000
53	A	55	VAL	0	0.027	0.012	27.563	-0.013	-0.013	0.000	0.000	0.000	0.000
54	A	56	GLY	0	0.002	-0.009	30.155	0.013	0.013	0.000	0.000	0.000	0.000
55	A	57	GLU	-1	-0.805	-0.896	32.760	-0.126	-0.126	0.000	0.000	0.000	0.000
56	A	58	GLY	0	-0.037	-0.018	35.372	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	59	LYS	1	0.789	0.915	32.427	0.178	0.178	0.000	0.000	0.000	0.000
58	A	60	LYS	1	0.840	0.900	37.672	0.110	0.110	0.000	0.000	0.000	0.000
59	A	61	PRO	0	0.024	0.009	36.613	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	62	ILE	0	0.038	0.011	34.239	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	63	GLU	-1	-0.794	-0.886	33.278	-0.125	-0.125	0.000	0.000	0.000	0.000
62	A	64	ALA	0	-0.035	-0.011	32.671	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	65	TYR	0	-0.034	-0.053	28.497	-0.016	-0.016	0.000	0.000	0.000	0.000
64	A	66	LEU	0	0.012	0.001	28.355	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	67	ASP	-1	-0.799	-0.891	29.301	-0.200	-0.200	0.000	0.000	0.000	0.000
66	A	68	ILE	0	-0.035	-0.024	24.385	-0.016	-0.016	0.000	0.000	0.000	0.000
67	A	69	GLU	-1	-0.785	-0.874	24.714	-0.307	-0.307	0.000	0.000	0.000	0.000
68	A	70	GLY	0	0.048	0.043	25.653	-0.017	-0.017	0.000	0.000	0.000	0.000
69	A	71	ILE	0	-0.045	-0.040	22.625	-0.014	-0.014	0.000	0.000	0.000	0.000
70	A	72	ILE	0	0.021	0.009	20.315	-0.032	-0.032	0.000	0.000	0.000	0.000
71	A	73	GLU	-1	-0.981	-0.978	21.298	-0.288	-0.288	0.000	0.000	0.000	0.000
72	A	74	ILE	0	-0.024	-0.020	22.851	-0.019	-0.019	0.000	0.000	0.000	0.000
73	A	75	ALA	0	0.000	-0.007	18.330	-0.016	-0.016	0.000	0.000	0.000	0.000
74	A	76	LYS	1	0.858	0.914	17.535	0.502	0.502	0.000	0.000	0.000	0.000
75	A	77	ALA	0	-0.033	-0.005	19.114	-0.014	-0.014	0.000	0.000	0.000	0.000
76	A	78	HIS	1	0.810	0.904	19.724	0.375	0.375	0.000	0.000	0.000	0.000
77	A	79	ASP	-1	-0.805	-0.879	13.978	-0.773	-0.773	0.000	0.000	0.000	0.000
78	A	80	VAL	0	-0.017	0.005	14.453	-0.038	-0.038	0.000	0.000	0.000	0.000
79	A	81	ASP	-1	-0.770	-0.868	9.762	-1.491	-1.491	0.000	0.000	0.000	0.000
80	A	82	ALA	0	-0.011	-0.009	12.029	-0.033	-0.033	0.000	0.000	0.000	0.000
81	A	83	ILE	0	0.006	-0.006	13.909	0.083	0.083	0.000	0.000	0.000	0.000
82	A	84	HIS	0	0.034	0.027	17.209	0.006	0.006	0.000	0.000	0.000	0.000
83	A	85	PRO	0	0.029	0.018	18.927	0.019	0.019	0.000	0.000	0.000	0.000
84	A	86	GLY	0	-0.024	-0.008	22.031	0.027	0.027	0.000	0.000	0.000	0.000
85	A	87	TYR	0	-0.025	-0.064	23.936	0.006	0.006	0.000	0.000	0.000	0.000
86	A	88	GLY	0	0.007	0.011	26.745	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	89	PHE	0	-0.019	-0.007	27.738	0.006	0.006	0.000	0.000	0.000	0.000
88	A	90	LEU	0	-0.001	-0.004	24.682	0.006	0.006	0.000	0.000	0.000	0.000
89	A	91	SER	0	-0.047	-0.048	22.909	-0.015	-0.015	0.000	0.000	0.000	0.000
90	A	92	GLU	-1	-0.714	-0.825	23.312	-0.134	-0.134	0.000	0.000	0.000	0.000
91	A	93	ASN	0	-0.036	-0.014	24.709	0.001	0.001	0.000	0.000	0.000	0.000
92	A	94	ILE	0	0.074	0.027	23.353	-0.025	-0.025	0.000	0.000	0.000	0.000
93	A	95	GLN	0	0.060	0.033	22.741	-0.021	-0.021	0.000	0.000	0.000	0.000
94	A	96	PHE	0	0.022	0.005	21.455	-0.025	-0.025	0.000	0.000	0.000	0.000
95	A	97	ALA	0	0.068	0.044	18.883	-0.038	-0.038	0.000	0.000	0.000	0.000
96	A	98	LYS	1	0.821	0.908	18.038	0.212	0.212	0.000	0.000	0.000	0.000
97	A	99	ARG	1	0.710	0.804	18.902	0.294	0.294	0.000	0.000	0.000	0.000
98	A	100	CYS	0	-0.050	-0.025	16.275	-0.029	-0.029	0.000	0.000	0.000	0.000
99	A	101	ARG	1	0.865	0.901	13.445	0.325	0.325	0.000	0.000	0.000	0.000
100	A	102	GLU	-1	-0.884	-0.931	15.081	-0.370	-0.370	0.000	0.000	0.000	0.000
101	A	103	GLU	-1	-0.820	-0.873	17.492	-0.442	-0.442	0.000	0.000	0.000	0.000
102	A	104	GLY	0	-0.026	-0.013	13.099	-0.027	-0.027	0.000	0.000	0.000	0.000
103	A	105	ILE	0	-0.071	-0.026	11.787	-0.218	-0.218	0.000	0.000	0.000	0.000
104	A	106	ILE	0	0.000	-0.013	7.953	0.058	0.058	0.000	0.000	0.000	0.000
105	A	107	PHE	0	0.027	0.012	12.315	0.062	0.062	0.000	0.000	0.000	0.000
106	A	108	ILE	0	-0.047	-0.031	13.629	0.011	0.011	0.000	0.000	0.000	0.000
107	A	109	GLY	0	-0.009	-0.011	15.499	0.052	0.052	0.000	0.000	0.000	0.000
108	A	110	PRO	0	-0.028	0.013	15.806	-0.015	-0.015	0.000	0.000	0.000	0.000
109	A	111	ASN	0	0.023	-0.001	15.240	-0.082	-0.082	0.000	0.000	0.000	0.000
110	A	112	GLU	-1	-0.746	-0.858	18.013	-0.261	-0.261	0.000	0.000	0.000	0.000
111	A	113	ASN	0	0.013	0.001	20.374	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	114	HIS	0	0.002	-0.004	18.320	-0.007	-0.007	0.000	0.000	0.000	0.000
113	A	115	LEU	0	-0.022	0.000	21.180	0.009	0.009	0.000	0.000	0.000	0.000
114	A	116	ASP	-1	-0.855	-0.935	24.171	-0.089	-0.089	0.000	0.000	0.000	0.000
115	A	117	MET	0	-0.054	-0.030	23.810	0.012	0.012	0.000	0.000	0.000	0.000
116	A	118	PHE	0	0.002	-0.013	24.269	0.012	0.012	0.000	0.000	0.000	0.000
117	A	119	GLY	0	0.012	0.028	28.305	0.001	0.001	0.000	0.000	0.000	0.000
118	A	120	ASP	-1	-0.842	-0.907	30.006	-0.062	-0.062	0.000	0.000	0.000	0.000
119	A	121	LYS	1	0.880	0.896	32.339	0.061	0.061	0.000	0.000	0.000	0.000
120	A	122	VAL	0	-0.015	0.006	34.581	0.007	0.007	0.000	0.000	0.000	0.000
121	A	123	LYS	1	0.746	0.860	29.802	0.088	0.088	0.000	0.000	0.000	0.000
122	A	124	ALA	0	0.038	0.028	30.830	0.006	0.006	0.000	0.000	0.000	0.000
123	A	125	ARG	1	0.809	0.907	31.819	0.029	0.029	0.000	0.000	0.000	0.000
124	A	126	HIS	0	0.016	-0.001	33.882	0.008	0.008	0.000	0.000	0.000	0.000
125	A	127	ALA	0	0.003	0.006	29.103	0.006	0.006	0.000	0.000	0.000	0.000
126	A	128	ALA	0	0.006	0.002	31.159	0.008	0.008	0.000	0.000	0.000	0.000
127	A	129	VAL	0	0.019	0.007	32.852	0.006	0.006	0.000	0.000	0.000	0.000
128	A	130	ASN	0	-0.084	-0.039	30.468	0.006	0.006	0.000	0.000	0.000	0.000
129	A	131	ALA	0	0.005	0.013	29.881	0.006	0.006	0.000	0.000	0.000	0.000
130	A	132	GLY	0	-0.006	0.004	31.536	0.007	0.007	0.000	0.000	0.000	0.000
131	A	133	ILE	0	-0.052	-0.021	31.384	0.003	0.003	0.000	0.000	0.000	0.000
132	A	134	PRO	0	-0.002	0.016	35.098	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	135	VAL	0	0.024	-0.001	36.520	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	136	ILE	0	0.029	0.018	39.080	0.002	0.002	0.000	0.000	0.000	0.000
135	A	137	PRO	0	0.018	0.023	42.098	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	138	GLY	0	0.060	0.002	44.863	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	139	SER	0	-0.043	-0.007	45.018	0.001	0.001	0.000	0.000	0.000	0.000
138	A	140	ASP	-1	-0.882	-0.940	43.367	-0.024	-0.024	0.000	0.000	0.000	0.000
139	A	141	GLY	0	0.024	0.018	44.637	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	142	PRO	0	-0.055	-0.032	47.461	0.001	0.001	0.000	0.000	0.000	0.000
141	A	143	VAL	0	-0.015	-0.016	50.549	0.001	0.001	0.000	0.000	0.000	0.000
142	A	144	ASP	-1	-0.911	-0.943	53.208	-0.020	-0.020	0.000	0.000	0.000	0.000
143	A	145	GLY	0	-0.046	-0.035	56.284	0.000	0.000	0.000	0.000	0.000	0.000
144	A	146	LEU	0	-0.045	-0.018	57.787	0.000	0.000	0.000	0.000	0.000	0.000
145	A	147	GLU	-1	-0.882	-0.960	59.226	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	148	ASP	-1	-0.832	-0.906	54.619	-0.013	-0.013	0.000	0.000	0.000	0.000
147	A	149	VAL	0	-0.036	-0.022	54.968	0.000	0.000	0.000	0.000	0.000	0.000
148	A	150	VAL	0	-0.058	-0.025	55.999	0.001	0.001	0.000	0.000	0.000	0.000
149	A	151	ALA	0	0.055	0.027	56.086	0.001	0.001	0.000	0.000	0.000	0.000
150	A	152	PHE	0	-0.022	-0.006	48.072	0.001	0.001	0.000	0.000	0.000	0.000
151	A	153	ALA	0	-0.001	-0.005	52.611	0.001	0.001	0.000	0.000	0.000	0.000
152	A	154	GLU	-1	-0.878	-0.934	54.894	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	155	ALA	0	-0.042	-0.006	51.518	0.001	0.001	0.000	0.000	0.000	0.000
154	A	156	HIS	0	-0.050	-0.036	48.148	0.002	0.002	0.000	0.000	0.000	0.000
155	A	157	GLY	0	0.031	0.032	51.245	0.000	0.000	0.000	0.000	0.000	0.000
156	A	158	TYR	0	0.013	0.017	52.923	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	159	PRO	0	-0.040	-0.022	52.149	0.001	0.001	0.000	0.000	0.000	0.000
158	A	160	ILE	0	-0.023	-0.011	51.678	0.000	0.000	0.000	0.000	0.000	0.000
159	A	161	ILE	0	-0.022	-0.012	48.562	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	162	ILE	0	0.023	0.020	50.960	0.000	0.000	0.000	0.000	0.000	0.000
161	A	163	LYS	1	0.811	0.875	45.030	0.029	0.029	0.000	0.000	0.000	0.000
162	A	164	ALA	0	0.040	0.023	50.761	0.000	0.000	0.000	0.000	0.000	0.000
163	A	165	ALA	0	0.038	0.019	48.328	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	166	LEU	0	0.003	-0.001	47.787	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	167	GLY	0	0.009	0.008	49.814	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	168	GLY	0	-0.007	0.012	45.639	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	169	GLY	0	0.034	0.005	44.566	0.001	0.001	0.000	0.000	0.000	0.000
168	A	170	GLY	0	-0.019	-0.008	45.629	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	171	ARG	1	0.822	0.906	47.526	0.046	0.046	0.000	0.000	0.000	0.000
170	A	172	GLY	0	0.029	0.008	50.493	0.000	0.000	0.000	0.000	0.000	0.000
171	A	173	MET	0	-0.025	-0.001	47.995	0.000	0.000	0.000	0.000	0.000	0.000
172	A	174	ARG	1	0.768	0.865	52.522	0.022	0.022	0.000	0.000	0.000	0.000
173	A	175	ILE	0	0.019	0.018	52.140	0.000	0.000	0.000	0.000	0.000	0.000
174	A	176	VAL	0	-0.031	-0.010	54.703	0.000	0.000	0.000	0.000	0.000	0.000
175	A	177	ARG	1	0.796	0.831	54.743	0.014	0.014	0.000	0.000	0.000	0.000
176	A	178	SER	0	0.019	0.003	58.255	0.002	0.002	0.000	0.000	0.000	0.000
177	A	179	LYS	1	0.898	0.934	60.922	0.005	0.005	0.000	0.000	0.000	0.000
178	A	180	SER	0	-0.041	-0.028	62.353	0.000	0.000	0.000	0.000	0.000	0.000
179	A	181	GLU	-1	-0.838	-0.898	60.124	-0.012	-0.012	0.000	0.000	0.000	0.000
180	A	182	VAL	0	0.026	0.000	58.310	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	183	LYS	1	0.857	0.924	60.914	0.012	0.012	0.000	0.000	0.000	0.000
182	A	184	GLU	-1	-0.847	-0.920	63.132	-0.016	-0.016	0.000	0.000	0.000	0.000
183	A	185	ALA	0	0.023	0.014	59.076	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	186	PHE	0	0.069	0.032	56.772	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	187	GLU	-1	-0.813	-0.899	59.630	-0.016	-0.016	0.000	0.000	0.000	0.000
186	A	188	ARG	1	0.828	0.904	62.045	0.018	0.018	0.000	0.000	0.000	0.000
187	A	189	ALA	0	-0.060	-0.008	56.310	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	190	LYS	1	0.854	0.925	56.931	0.022	0.022	0.000	0.000	0.000	0.000
189	A	191	SER	0	0.041	0.003	59.193	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	192	GLU	-1	-0.829	-0.900	59.427	-0.024	-0.024	0.000	0.000	0.000	0.000
191	A	193	ALA	0	0.013	0.016	55.097	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	194	LYS	1	0.889	0.939	56.683	0.027	0.027	0.000	0.000	0.000	0.000
193	A	195	ALA	0	-0.045	-0.025	58.779	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	196	ALA	0	-0.030	-0.002	56.017	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	197	PHE	0	-0.018	-0.019	52.750	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	198	GLY	0	0.028	0.037	54.613	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	199	SER	0	-0.083	-0.091	53.808	0.002	0.002	0.000	0.000	0.000	0.000
198	A	200	ASP	-1	-0.854	-0.927	55.836	-0.025	-0.025	0.000	0.000	0.000	0.000
199	A	201	GLU	-1	-0.838	-0.870	51.330	-0.032	-0.032	0.000	0.000	0.000	0.000
200	A	202	VAL	0	-0.034	-0.020	52.192	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	203	TYR	0	0.022	0.021	45.133	0.000	0.000	0.000	0.000	0.000	0.000
202	A	204	VAL	0	-0.018	-0.015	49.238	0.000	0.000	0.000	0.000	0.000	0.000
203	A	205	GLU	-1	-0.778	-0.878	45.006	-0.028	-0.028	0.000	0.000	0.000	0.000
204	A	206	LYS	1	0.837	0.916	46.872	0.008	0.008	0.000	0.000	0.000	0.000
205	A	207	LEU	0	-0.035	-0.018	46.995	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	208	ILE	0	0.017	0.010	43.240	0.002	0.002	0.000	0.000	0.000	0.000
207	A	209	GLU	-1	-0.795	-0.866	46.745	-0.015	-0.015	0.000	0.000	0.000	0.000
208	A	210	ASN	0	-0.029	-0.019	48.007	0.000	0.000	0.000	0.000	0.000	0.000
209	A	211	PRO	0	0.050	0.051	43.055	0.002	0.002	0.000	0.000	0.000	0.000
210	A	212	LYS	1	0.847	0.913	41.816	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	213	HIS	0	-0.012	-0.020	35.887	0.003	0.003	0.000	0.000	0.000	0.000
212	A	214	ILE	0	-0.019	-0.012	35.307	0.000	0.000	0.000	0.000	0.000	0.000
213	A	215	GLU	-1	-0.738	-0.852	31.675	-0.039	-0.039	0.000	0.000	0.000	0.000
214	A	216	VAL	0	0.007	0.012	27.871	0.002	0.002	0.000	0.000	0.000	0.000
215	A	217	GLN	0	-0.012	0.020	23.428	-0.016	-0.016	0.000	0.000	0.000	0.000
216	A	218	ILE	0	0.011	-0.007	21.938	0.017	0.017	0.000	0.000	0.000	0.000
217	A	219	LEU	0	0.004	-0.004	17.750	-0.025	-0.025	0.000	0.000	0.000	0.000
218	A	220	GLY	0	0.055	0.025	17.421	0.024	0.024	0.000	0.000	0.000	0.000
219	A	221	ASP	-1	-0.759	-0.869	12.014	0.397	0.397	0.000	0.000	0.000	0.000
220	A	222	TYR	0	0.025	-0.006	9.776	-0.058	-0.058	0.000	0.000	0.000	0.000
221	A	223	GLU	-1	-0.906	-0.932	10.648	0.954	0.954	0.000	0.000	0.000	0.000
222	A	224	GLY	0	-0.007	0.006	13.131	-0.044	-0.044	0.000	0.000	0.000	0.000
223	A	225	ASN	0	-0.116	-0.063	14.375	-0.076	-0.076	0.000	0.000	0.000	0.000
224	A	226	ILE	0	-0.019	-0.016	17.503	-0.027	-0.027	0.000	0.000	0.000	0.000
225	A	227	VAL	0	-0.039	-0.016	20.346	0.014	0.014	0.000	0.000	0.000	0.000
226	A	228	HIS	0	0.070	0.030	22.528	-0.022	-0.022	0.000	0.000	0.000	0.000
227	A	229	LEU	0	-0.051	-0.030	22.057	0.012	0.012	0.000	0.000	0.000	0.000
228	A	230	TYR	0	0.002	-0.024	26.184	-0.011	-0.011	0.000	0.000	0.000	0.000
229	A	231	GLU	-1	-0.739	-0.858	29.453	0.012	0.012	0.000	0.000	0.000	0.000
230	A	232	ARG	1	0.769	0.869	27.350	0.031	0.031	0.000	0.000	0.000	0.000
231	A	233	ASP	-1	-0.776	-0.849	33.749	-0.009	-0.009	0.000	0.000	0.000	0.000
232	A	234	CYS	0	-0.024	-0.028	34.612	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	235	SER	0	0.024	-0.011	38.114	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	236	VAL	0	-0.044	-0.004	41.510	0.000	0.000	0.000	0.000	0.000	0.000
235	A	237	GLN	0	-0.014	-0.021	39.891	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	238	ARG	1	0.841	0.917	43.522	0.048	0.048	0.000	0.000	0.000	0.000
237	A	239	ARG	1	0.915	0.931	44.893	0.033	0.033	0.000	0.000	0.000	0.000
238	A	240	HIS	0	0.007	0.006	42.388	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	241	GLN	0	-0.025	0.013	39.748	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	242	LYS	1	0.810	0.886	33.263	0.051	0.051	0.000	0.000	0.000	0.000
241	A	243	VAL	0	-0.065	-0.007	39.311	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	244	VAL	0	-0.029	-0.024	39.539	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	245	GLU	-1	-0.783	-0.857	35.062	-0.043	-0.043	0.000	0.000	0.000	0.000
244	A	246	VAL	0	-0.037	-0.036	36.985	0.000	0.000	0.000	0.000	0.000	0.000
245	A	247	ALA	0	0.020	0.037	32.579	0.001	0.001	0.000	0.000	0.000	0.000
246	A	248	PRO	0	0.040	0.012	34.663	0.000	0.000	0.000	0.000	0.000	0.000
247	A	249	SER	0	-0.025	-0.062	35.613	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	250	VAL	0	-0.075	-0.027	38.644	0.004	0.004	0.000	0.000	0.000	0.000
249	A	251	SER	0	-0.009	-0.007	41.625	0.004	0.004	0.000	0.000	0.000	0.000
250	A	252	LEU	0	-0.013	0.007	37.749	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	253	SER	0	0.024	0.010	41.006	0.004	0.004	0.000	0.000	0.000	0.000
252	A	254	ASP	-1	-0.821	-0.910	37.567	0.038	0.038	0.000	0.000	0.000	0.000
253	A	255	GLU	-1	-0.839	-0.906	37.843	0.033	0.033	0.000	0.000	0.000	0.000
254	A	256	LEU	0	0.028	0.021	38.450	0.002	0.002	0.000	0.000	0.000	0.000
255	A	257	ARG	1	0.756	0.845	34.456	-0.024	-0.024	0.000	0.000	0.000	0.000
256	A	258	GLN	0	-0.041	-0.019	32.531	0.003	0.003	0.000	0.000	0.000	0.000
257	A	259	ARG	1	0.863	0.914	33.626	-0.024	-0.024	0.000	0.000	0.000	0.000
258	A	260	ILE	0	-0.006	0.007	33.543	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	261	CYS	0	-0.034	-0.028	30.077	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	262	GLU	-1	-0.913	-0.960	29.409	0.068	0.068	0.000	0.000	0.000	0.000
261	A	263	ALA	0	0.018	0.011	30.040	0.003	0.003	0.000	0.000	0.000	0.000
262	A	264	ALA	0	0.009	0.003	28.471	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	265	VAL	0	-0.024	-0.021	24.921	0.000	0.000	0.000	0.000	0.000	0.000
264	A	266	GLN	0	-0.084	-0.032	25.659	0.012	0.012	0.000	0.000	0.000	0.000
265	A	267	LEU	0	0.029	0.019	27.330	0.001	0.001	0.000	0.000	0.000	0.000
266	A	268	MET	0	-0.006	0.006	23.063	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	269	ARG	1	0.907	0.961	21.947	-0.118	-0.118	0.000	0.000	0.000	0.000
268	A	270	SER	0	-0.072	-0.040	23.043	0.002	0.002	0.000	0.000	0.000	0.000
269	A	271	VAL	0	0.012	0.003	22.699	-0.006	-0.006	0.000	0.000	0.000	0.000
270	A	272	GLY	0	-0.007	0.006	19.846	-0.013	-0.013	0.000	0.000	0.000	0.000
271	A	273	TYR	0	-0.050	-0.058	18.594	-0.020	-0.020	0.000	0.000	0.000	0.000
272	A	274	VAL	0	-0.019	0.004	13.376	0.033	0.033	0.000	0.000	0.000	0.000
273	A	275	ASN	0	0.015	0.009	14.008	-0.029	-0.029	0.000	0.000	0.000	0.000
274	A	276	ALA	0	0.004	-0.007	16.454	0.035	0.035	0.000	0.000	0.000	0.000
275	A	277	GLY	0	0.006	0.021	19.935	-0.024	-0.024	0.000	0.000	0.000	0.000
276	A	278	THR	0	-0.088	-0.042	23.233	0.015	0.015	0.000	0.000	0.000	0.000
277	A	279	VAL	0	0.005	0.012	26.956	-0.008	-0.008	0.000	0.000	0.000	0.000
278	A	280	GLU	-1	-0.781	-0.878	29.459	-0.041	-0.041	0.000	0.000	0.000	0.000
279	A	281	PHE	0	0.011	-0.012	31.720	0.001	0.001	0.000	0.000	0.000	0.000
280	A	282	LEU	0	-0.005	0.014	36.286	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	283	VAL	0	0.013	-0.011	39.279	0.003	0.003	0.000	0.000	0.000	0.000
282	A	284	SER	0	-0.001	-0.012	41.889	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	285	GLY	0	-0.013	0.010	45.643	0.001	0.001	0.000	0.000	0.000	0.000
284	A	286	ASP	-1	-0.874	-0.947	44.546	0.016	0.016	0.000	0.000	0.000	0.000
285	A	287	GLU	-1	-0.945	-0.959	43.088	0.012	0.012	0.000	0.000	0.000	0.000
286	A	288	PHE	0	-0.039	-0.032	35.946	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	289	TYR	0	-0.019	-0.014	39.112	0.001	0.001	0.000	0.000	0.000	0.000
288	A	290	PHE	0	0.014	-0.004	31.070	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	291	ILE	0	-0.071	-0.034	35.081	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	292	GLU	-1	-0.798	-0.862	31.589	-0.062	-0.062	0.000	0.000	0.000	0.000
291	A	293	VAL	0	0.015	0.003	26.017	0.007	0.007	0.000	0.000	0.000	0.000
292	A	294	ASN	0	-0.033	-0.010	27.134	-0.017	-0.017	0.000	0.000	0.000	0.000
293	A	295	PRO	0	-0.003	0.003	23.345	0.005	0.005	0.000	0.000	0.000	0.000
294	A	296	ARG	1	0.770	0.847	21.775	0.085	0.085	0.000	0.000	0.000	0.000
295	A	297	ILE	0	0.025	0.027	21.910	0.022	0.022	0.000	0.000	0.000	0.000
296	A	298	GLN	0	0.052	0.037	23.854	0.002	0.002	0.000	0.000	0.000	0.000
297	A	299	VAL	0	0.011	0.019	27.537	-0.006	-0.006	0.000	0.000	0.000	0.000
298	A	300	GLU	-1	-0.760	-0.904	29.986	-0.064	-0.064	0.000	0.000	0.000	0.000
299	A	301	HIS	0	-0.025	-0.021	25.125	0.006	0.006	0.000	0.000	0.000	0.000
300	A	302	THR	0	-0.015	-0.013	27.376	0.010	0.010	0.000	0.000	0.000	0.000
301	A	303	ILE	0	-0.014	-0.011	28.374	0.007	0.007	0.000	0.000	0.000	0.000
302	A	304	THR	0	0.087	0.052	26.499	0.003	0.003	0.000	0.000	0.000	0.000
303	A	305	GLU	-1	-0.783	-0.855	23.360	-0.056	-0.056	0.000	0.000	0.000	0.000
304	A	306	MET	0	-0.118	-0.056	26.418	0.008	0.008	0.000	0.000	0.000	0.000
305	A	307	ILE	0	-0.005	0.015	29.594	0.005	0.005	0.000	0.000	0.000	0.000
306	A	308	THR	0	0.007	-0.021	25.701	0.008	0.008	0.000	0.000	0.000	0.000
307	A	309	GLY	0	-0.040	-0.008	25.569	0.013	0.013	0.000	0.000	0.000	0.000
308	A	310	ILE	0	0.003	0.005	19.917	0.007	0.007	0.000	0.000	0.000	0.000
309	A	311	ASP	-1	-0.784	-0.870	19.552	-0.113	-0.113	0.000	0.000	0.000	0.000
310	A	312	ILE	0	0.031	0.011	19.034	0.003	0.003	0.000	0.000	0.000	0.000
311	A	313	VAL	0	-0.024	-0.006	18.733	-0.014	-0.014	0.000	0.000	0.000	0.000
312	A	314	GLN	0	-0.032	-0.041	16.013	-0.030	-0.030	0.000	0.000	0.000	0.000
313	A	315	SER	0	0.015	-0.006	14.436	-0.016	-0.016	0.000	0.000	0.000	0.000
314	A	316	GLN	0	-0.018	-0.013	14.138	0.005	0.005	0.000	0.000	0.000	0.000
315	A	317	ILE	0	0.009	0.001	11.987	-0.038	-0.038	0.000	0.000	0.000	0.000
316	A	318	LEU	0	0.022	0.010	9.558	-0.178	-0.178	0.000	0.000	0.000	0.000
317	A	319	ILE	0	-0.001	0.012	9.227	0.043	0.043	0.000	0.000	0.000	0.000
318	A	320	ALA	0	-0.045	-0.026	9.998	0.061	0.061	0.000	0.000	0.000	0.000
319	A	321	ASP	-1	-0.797	-0.875	6.453	-3.549	-3.549	0.000	0.000	0.000	0.000
320	A	322	GLY	0	-0.029	-0.007	5.511	-0.096	-0.096	0.000	0.000	0.000	0.000
321	A	323	CYS	0	-0.080	-0.023	6.720	0.562	0.562	0.000	0.000	0.000	0.000
322	A	324	SER	0	0.039	0.005	8.244	-0.273	-0.273	0.000	0.000	0.000	0.000
323	A	325	LEU	0	-0.026	-0.024	11.325	-0.039	-0.039	0.000	0.000	0.000	0.000
324	A	326	HIS	1	0.782	0.882	14.259	-0.377	-0.377	0.000	0.000	0.000	0.000
325	A	327	SER	0	0.006	0.009	9.577	0.001	0.001	0.000	0.000	0.000	0.000
326	A	328	HIS	0	-0.014	-0.020	10.995	-0.179	-0.179	0.000	0.000	0.000	0.000
327	A	329	GLU	-1	-0.916	-0.963	7.383	0.685	0.685	0.000	0.000	0.000	0.000
328	A	330	VAL	0	-0.054	-0.018	11.112	-0.114	-0.114	0.000	0.000	0.000	0.000
329	A	331	GLY	0	0.002	0.006	13.573	-0.053	-0.053	0.000	0.000	0.000	0.000
330	A	332	ILE	0	-0.007	0.010	16.257	-0.031	-0.031	0.000	0.000	0.000	0.000
331	A	333	PRO	0	0.015	0.025	18.179	0.046	0.046	0.000	0.000	0.000	0.000
332	A	334	LYS	1	0.850	0.890	20.746	-0.191	-0.191	0.000	0.000	0.000	0.000
333	A	335	GLN	0	0.042	0.017	22.648	-0.011	-0.011	0.000	0.000	0.000	0.000
334	A	336	GLU	-1	-0.773	-0.883	25.059	0.155	0.155	0.000	0.000	0.000	0.000
335	A	337	ASP	-1	-0.885	-0.929	24.954	0.142	0.142	0.000	0.000	0.000	0.000
336	A	338	ILE	0	-0.065	-0.010	22.140	-0.008	-0.008	0.000	0.000	0.000	0.000
337	A	339	ARG	1	0.870	0.933	25.954	-0.111	-0.111	0.000	0.000	0.000	0.000
338	A	340	ILE	0	0.026	0.009	28.729	-0.004	-0.004	0.000	0.000	0.000	0.000
339	A	341	ASN	0	-0.045	-0.020	30.013	0.004	0.004	0.000	0.000	0.000	0.000
340	A	342	GLY	0	-0.014	-0.003	33.509	-0.005	-0.005	0.000	0.000	0.000	0.000
341	A	343	TYR	0	0.042	0.020	35.988	0.002	0.002	0.000	0.000	0.000	0.000
342	A	344	ALA	0	-0.036	-0.027	33.499	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	345	ILE	0	-0.015	0.010	35.530	0.000	0.000	0.000	0.000	0.000	0.000
344	A	346	GLN	0	0.007	-0.020	31.460	-0.005	-0.005	0.000	0.000	0.000	0.000
345	A	347	SER	0	0.022	0.005	36.424	0.002	0.002	0.000	0.000	0.000	0.000
346	A	348	ARG	1	0.799	0.853	34.744	0.051	0.051	0.000	0.000	0.000	0.000
347	A	349	VAL	0	0.009	0.025	38.276	0.002	0.002	0.000	0.000	0.000	0.000
348	A	350	THR	0	-0.017	-0.033	39.462	-0.005	-0.005	0.000	0.000	0.000	0.000
349	A	351	THR	0	-0.002	-0.035	41.654	0.003	0.003	0.000	0.000	0.000	0.000
350	A	352	GLU	-1	-0.801	-0.855	42.987	-0.052	-0.052	0.000	0.000	0.000	0.000
351	A	353	ASP	-1	-0.727	-0.872	46.232	-0.038	-0.038	0.000	0.000	0.000	0.000
352	A	354	PRO	0	-0.024	0.001	49.295	0.001	0.001	0.000	0.000	0.000	0.000
353	A	355	LEU	0	-0.062	-0.031	51.331	0.002	0.002	0.000	0.000	0.000	0.000
354	A	356	ASN	0	-0.032	-0.026	52.806	0.002	0.002	0.000	0.000	0.000	0.000
355	A	357	ASN	0	-0.026	-0.014	52.034	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	358	PHE	0	-0.003	-0.002	47.003	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	359	MET	0	0.006	0.017	47.040	-0.003	-0.003	0.000	0.000	0.000	0.000
358	A	360	PRO	0	-0.015	0.002	43.942	0.002	0.002	0.000	0.000	0.000	0.000
359	A	361	ASP	-1	-0.784	-0.889	45.990	-0.054	-0.054	0.000	0.000	0.000	0.000
360	A	362	THR	0	-0.076	-0.035	44.787	-0.004	-0.004	0.000	0.000	0.000	0.000
361	A	363	GLY	0	0.057	0.031	45.823	0.003	0.003	0.000	0.000	0.000	0.000
362	A	364	LYS	1	0.864	0.922	44.399	0.065	0.065	0.000	0.000	0.000	0.000
363	A	365	ILE	0	0.023	0.020	41.584	0.004	0.004	0.000	0.000	0.000	0.000
364	A	366	MET	0	-0.029	-0.020	45.313	-0.002	-0.002	0.000	0.000	0.000	0.000
365	A	367	ALA	0	-0.043	-0.021	46.948	0.001	0.001	0.000	0.000	0.000	0.000
366	A	368	TYR	0	0.018	0.000	38.490	0.001	0.001	0.000	0.000	0.000	0.000
367	A	369	ARG	1	0.934	0.969	42.917	0.036	0.036	0.000	0.000	0.000	0.000
368	A	370	SER	0	0.035	0.016	40.028	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	371	GLY	0	0.060	0.041	42.216	0.002	0.002	0.000	0.000	0.000	0.000
370	A	372	GLY	0	0.032	0.012	38.355	-0.005	-0.005	0.000	0.000	0.000	0.000
371	A	373	GLY	0	-0.009	-0.005	37.351	0.004	0.004	0.000	0.000	0.000	0.000
372	A	374	PHE	0	0.052	0.022	33.925	-0.003	-0.003	0.000	0.000	0.000	0.000
373	A	375	GLY	0	0.045	0.033	34.145	0.002	0.002	0.000	0.000	0.000	0.000
374	A	376	VAL	0	-0.042	-0.009	35.143	0.000	0.000	0.000	0.000	0.000	0.000
375	A	377	ARG	1	0.942	0.983	26.366	0.064	0.064	0.000	0.000	0.000	0.000
376	A	378	LEU	0	0.004	-0.010	32.757	0.002	0.002	0.000	0.000	0.000	0.000
377	A	379	ASP	-1	-0.766	-0.860	28.851	-0.097	-0.097	0.000	0.000	0.000	0.000
378	A	380	ALA	0	-0.020	-0.015	31.505	0.002	0.002	0.000	0.000	0.000	0.000
379	A	381	GLY	0	0.021	0.012	31.839	-0.010	-0.010	0.000	0.000	0.000	0.000
380	A	382	ASN	0	-0.016	-0.032	33.645	-0.007	-0.007	0.000	0.000	0.000	0.000
381	A	383	GLY	0	0.025	0.015	36.467	0.005	0.005	0.000	0.000	0.000	0.000
382	A	384	PHE	0	-0.045	-0.014	36.418	0.001	0.001	0.000	0.000	0.000	0.000
383	A	385	GLN	0	0.049	0.021	39.370	0.002	0.002	0.000	0.000	0.000	0.000
384	A	386	GLY	0	-0.007	-0.007	41.761	-0.002	-0.002	0.000	0.000	0.000	0.000
385	A	387	ALA	0	0.009	0.033	39.711	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	388	VAL	0	-0.023	-0.032	40.657	0.006	0.006	0.000	0.000	0.000	0.000
387	A	389	ILE	0	-0.010	0.013	39.956	-0.006	-0.006	0.000	0.000	0.000	0.000
388	A	390	THR	0	0.028	0.006	39.993	0.004	0.004	0.000	0.000	0.000	0.000
389	A	391	PRO	0	0.027	0.005	41.918	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	392	TYR	0	-0.016	-0.015	39.465	0.002	0.002	0.000	0.000	0.000	0.000
391	A	393	TYR	0	0.013	0.004	35.244	-0.005	-0.005	0.000	0.000	0.000	0.000
392	A	394	ASP	-1	-0.759	-0.868	35.013	-0.102	-0.102	0.000	0.000	0.000	0.000
393	A	395	SER	0	-0.037	-0.014	37.356	0.008	0.008	0.000	0.000	0.000	0.000
394	A	396	LEU	0	0.013	0.006	33.894	0.006	0.006	0.000	0.000	0.000	0.000
395	A	397	LEU	0	-0.003	-0.006	36.826	-0.005	-0.005	0.000	0.000	0.000	0.000
396	A	398	VAL	0	-0.031	-0.032	34.961	-0.005	-0.005	0.000	0.000	0.000	0.000
397	A	399	LYS	1	0.833	0.933	28.740	0.094	0.094	0.000	0.000	0.000	0.000
398	A	400	LEU	0	-0.025	0.004	34.183	0.000	0.000	0.000	0.000	0.000	0.000
399	A	401	SER	0	0.043	0.013	32.871	0.001	0.001	0.000	0.000	0.000	0.000
400	A	402	THR	0	-0.044	-0.030	34.978	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	403	TRP	0	0.016	0.009	33.599	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	404	ALA	0	-0.049	-0.034	36.015	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	405	LEU	0	0.043	0.028	37.824	0.001	0.001	0.000	0.000	0.000	0.000
404	A	406	THR	0	0.014	-0.010	39.231	0.002	0.002	0.000	0.000	0.000	0.000
405	A	407	PHE	0	0.092	0.045	40.675	-0.002	-0.002	0.000	0.000	0.000	0.000
406	A	408	GLU	-1	-0.739	-0.853	41.973	-0.007	-0.007	0.000	0.000	0.000	0.000
407	A	409	GLN	0	-0.021	-0.008	42.479	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	410	ALA	0	0.012	0.013	39.146	-0.003	-0.003	0.000	0.000	0.000	0.000
409	A	411	ALA	0	0.060	0.036	40.949	-0.004	-0.004	0.000	0.000	0.000	0.000
410	A	412	ARG	1	0.813	0.892	43.713	0.005	0.005	0.000	0.000	0.000	0.000
411	A	413	LYS	1	0.766	0.877	38.091	0.006	0.006	0.000	0.000	0.000	0.000
412	A	414	MET	0	0.016	0.044	38.231	-0.004	-0.004	0.000	0.000	0.000	0.000
413	A	415	LEU	0	0.044	0.025	41.959	-0.003	-0.003	0.000	0.000	0.000	0.000
414	A	416	ARG	1	0.931	0.956	43.925	0.013	0.013	0.000	0.000	0.000	0.000
415	A	417	ASN	0	-0.058	-0.051	40.920	-0.003	-0.003	0.000	0.000	0.000	0.000
416	A	418	LEU	0	0.010	0.011	42.466	-0.003	-0.003	0.000	0.000	0.000	0.000
417	A	419	ARG	1	0.820	0.880	44.642	0.019	0.019	0.000	0.000	0.000	0.000
418	A	420	GLU	-1	-0.911	-0.941	44.705	-0.026	-0.026	0.000	0.000	0.000	0.000
419	A	421	PHE	0	-0.015	0.000	39.756	-0.003	-0.003	0.000	0.000	0.000	0.000
420	A	422	ARG	1	0.722	0.864	45.508	0.033	0.033	0.000	0.000	0.000	0.000
421	A	423	ILE	0	0.056	0.038	44.064	-0.003	-0.003	0.000	0.000	0.000	0.000
422	A	424	ARG	1	0.853	0.906	47.673	0.042	0.042	0.000	0.000	0.000	0.000
423	A	425	GLY	0	0.008	-0.003	48.454	-0.002	-0.002	0.000	0.000	0.000	0.000
424	A	426	ILE	0	-0.018	0.023	44.794	-0.002	-0.002	0.000	0.000	0.000	0.000
425	A	427	LYS	1	0.802	0.884	48.711	0.042	0.042	0.000	0.000	0.000	0.000
426	A	428	THR	0	0.012	-0.018	44.859	-0.002	-0.002	0.000	0.000	0.000	0.000
427	A	429	ASN	0	0.031	0.028	42.113	0.004	0.004	0.000	0.000	0.000	0.000
428	A	430	ILE	0	0.027	0.013	44.328	0.002	0.002	0.000	0.000	0.000	0.000
429	A	431	PRO	0	0.011	0.002	46.566	0.002	0.002	0.000	0.000	0.000	0.000
430	A	432	PHE	0	0.032	0.018	45.560	0.002	0.002	0.000	0.000	0.000	0.000
431	A	433	LEU	0	0.001	0.003	42.098	0.002	0.002	0.000	0.000	0.000	0.000
432	A	434	GLU	-1	-0.838	-0.905	45.781	-0.022	-0.022	0.000	0.000	0.000	0.000
433	A	435	ASN	0	-0.043	-0.031	48.157	0.004	0.004	0.000	0.000	0.000	0.000
434	A	436	VAL	0	-0.024	-0.001	44.877	0.002	0.002	0.000	0.000	0.000	0.000
435	A	437	VAL	0	-0.013	-0.017	43.276	0.002	0.002	0.000	0.000	0.000	0.000
436	A	438	GLN	0	-0.034	-0.019	46.486	0.003	0.003	0.000	0.000	0.000	0.000
437	A	439	HIS	0	0.004	0.001	49.909	0.002	0.002	0.000	0.000	0.000	0.000
438	A	440	PRO	0	0.009	-0.014	50.266	0.001	0.001	0.000	0.000	0.000	0.000
439	A	441	LYS	1	0.821	0.920	49.435	0.009	0.009	0.000	0.000	0.000	0.000
440	A	442	PHE	0	0.036	0.027	41.951	0.001	0.001	0.000	0.000	0.000	0.000
441	A	443	LEU	0	-0.019	-0.029	46.520	0.002	0.002	0.000	0.000	0.000	0.000
442	A	444	SER	0	-0.053	-0.022	47.809	0.002	0.002	0.000	0.000	0.000	0.000
443	A	445	GLY	0	0.013	0.007	44.954	0.002	0.002	0.000	0.000	0.000	0.000
444	A	446	GLU	-1	-0.870	-0.901	45.101	0.002	0.002	0.000	0.000	0.000	0.000
445	A	447	TYR	0	-0.018	-0.016	40.977	-0.001	-0.001	0.000	0.000	0.000	0.000
446	A	448	ASP	-1	-0.744	-0.851	45.048	-0.010	-0.010	0.000	0.000	0.000	0.000
447	A	449	THR	0	-0.005	-0.041	42.792	-0.002	-0.002	0.000	0.000	0.000	0.000
448	A	450	SER	0	-0.109	-0.053	45.411	-0.002	-0.002	0.000	0.000	0.000	0.000
449	A	451	PHE	0	-0.023	-0.023	46.241	-0.001	-0.001	0.000	0.000	0.000	0.000
450	A	452	ILE	0	0.022	0.001	45.436	0.000	0.000	0.000	0.000	0.000	0.000
451	A	453	ASP	-1	-0.856	-0.933	48.569	-0.031	-0.031	0.000	0.000	0.000	0.000
452	A	454	THR	0	-0.047	-0.014	51.019	0.001	0.001	0.000	0.000	0.000	0.000
453	A	455	THR	0	-0.039	-0.001	52.357	0.002	0.002	0.000	0.000	0.000	0.000
454	A	456	PRO	0	0.034	0.011	54.006	-0.001	-0.001	0.000	0.000	0.000	0.000
455	A	457	GLU	-1	-0.806	-0.909	55.297	-0.017	-0.017	0.000	0.000	0.000	0.000
456	A	458	LEU	0	-0.027	-0.011	49.427	-0.001	-0.001	0.000	0.000	0.000	0.000
457	A	459	PHE	0	-0.061	-0.028	50.224	-0.003	-0.003	0.000	0.000	0.000	0.000
458	A	460	VAL	0	-0.030	0.005	54.478	0.000	0.000	0.000	0.000	0.000	0.000
459	A	461	PHE	0	-0.004	-0.002	51.902	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:THR)