FMO DATABASE

FMODB ID: 2L21R

Calculation Name: 4B8J-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4B8J

Chain ID: A

ChEMBL ID:

UniProt ID: Q71VM4

Base Structure: X-ray

Registration Date: 2023-09-26

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	431
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7049802.426682
FMO2-HF: Nuclear repulsion	6883480.782697
FMO2-HF: Total energy	-166321.643985
FMO2-MP2: Total energy	-166806.020795

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:25:GLY)

Summations of interaction energy for fragment #1(A:25:GLY)

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.
1.439	3.871	0.161	-1.109	-1.483	-0.004

Interaction energy analysis for fragmet #1(A:25:GLY)

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 : 0.019

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	27	ARG	1	0.773	0.888	3.811	0.819	1.531	-0.003	-0.329	-0.379	0.001
4	A	28	ARG	1	0.914	0.957	6.209	0.167	0.167	0.000	0.000	0.000	0.000
5	A	29	ARG	1	0.924	0.978	9.675	0.275	0.275	0.000	0.000	0.000	0.000
6	A	47	LYS	1	0.841	0.916	35.472	0.023	0.023	0.000	0.000	0.000	0.000
7	A	48	LYS	1	0.932	0.976	36.881	0.014	0.014	0.000	0.000	0.000	0.000
8	A	49	ARG	1	0.868	0.945	32.892	0.022	0.022	0.000	0.000	0.000	0.000
9	A	50	ARG	1	0.991	1.015	37.223	0.010	0.010	0.000	0.000	0.000	0.000
10	A	73	SER	0	0.062	0.015	63.234	0.000	0.000	0.000	0.000	0.000	0.000
11	A	74	LEU	0	0.059	0.021	58.376	0.000	0.000	0.000	0.000	0.000	0.000
12	A	75	PRO	0	0.014	-0.002	62.331	0.000	0.000	0.000	0.000	0.000	0.000
13	A	76	ALA	0	0.017	0.013	65.166	0.000	0.000	0.000	0.000	0.000	0.000
14	A	77	MET	0	-0.019	0.011	58.528	0.000	0.000	0.000	0.000	0.000	0.000
15	A	78	ILE	0	0.019	0.006	60.700	0.000	0.000	0.000	0.000	0.000	0.000
16	A	79	GLY	0	0.012	0.005	62.674	0.000	0.000	0.000	0.000	0.000	0.000
17	A	80	GLY	0	0.029	0.011	65.013	0.000	0.000	0.000	0.000	0.000	0.000
18	A	81	VAL	0	-0.015	-0.014	59.108	0.000	0.000	0.000	0.000	0.000	0.000
19	A	82	TYR	0	-0.068	-0.045	59.388	0.001	0.001	0.000	0.000	0.000	0.000
20	A	83	SER	0	-0.018	0.034	64.191	0.000	0.000	0.000	0.000	0.000	0.000
21	A	84	ASP	-1	-0.878	-0.961	65.608	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	85	ASP	-1	-0.858	-0.924	67.641	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	86	ASN	0	0.029	0.004	65.147	0.000	0.000	0.000	0.000	0.000	0.000
24	A	87	ASN	0	0.024	0.004	64.609	0.000	0.000	0.000	0.000	0.000	0.000
25	A	88	LEU	0	0.006	0.009	65.459	0.000	0.000	0.000	0.000	0.000	0.000
26	A	89	GLN	0	-0.031	0.000	62.045	0.000	0.000	0.000	0.000	0.000	0.000
27	A	90	LEU	0	0.018	0.011	59.274	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	91	GLU	-1	-0.945	-0.963	60.484	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	92	ALA	0	0.021	0.008	61.483	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	93	THR	0	-0.014	-0.019	55.898	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	94	THR	0	-0.041	-0.013	56.471	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	95	GLN	0	-0.043	-0.027	56.817	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	96	PHE	0	0.048	0.010	55.287	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	97	ARG	1	0.866	0.916	51.907	0.007	0.007	0.000	0.000	0.000	0.000
35	A	98	LYS	1	0.880	0.934	52.339	0.007	0.007	0.000	0.000	0.000	0.000
36	A	99	LEU	0	0.021	0.026	53.528	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	100	LEU	0	-0.024	-0.024	50.075	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	101	SER	0	-0.090	-0.053	49.044	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	102	ILE	0	-0.075	-0.009	49.130	0.000	0.000	0.000	0.000	0.000	0.000
40	A	103	GLU	-1	-0.934	-0.965	47.749	-0.018	-0.018	0.000	0.000	0.000	0.000
41	A	104	ARG	1	0.936	0.953	43.650	0.024	0.024	0.000	0.000	0.000	0.000
42	A	105	SER	0	-0.028	-0.014	46.636	0.000	0.000	0.000	0.000	0.000	0.000
43	A	106	PRO	0	0.053	0.034	46.739	0.001	0.001	0.000	0.000	0.000	0.000
44	A	107	PRO	0	0.047	0.038	49.319	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	108	ILE	0	-0.008	-0.018	45.884	0.001	0.001	0.000	0.000	0.000	0.000
46	A	109	GLU	-1	-0.854	-0.949	46.960	-0.019	-0.019	0.000	0.000	0.000	0.000
47	A	110	GLU	-1	-0.945	-0.954	50.924	-0.014	-0.014	0.000	0.000	0.000	0.000
48	A	111	VAL	0	-0.015	-0.007	52.843	0.001	0.001	0.000	0.000	0.000	0.000
49	A	112	ILE	0	-0.013	0.004	48.379	0.001	0.001	0.000	0.000	0.000	0.000
50	A	113	GLN	0	-0.050	-0.043	52.965	0.001	0.001	0.000	0.000	0.000	0.000
51	A	114	SER	0	-0.082	-0.037	55.653	0.001	0.001	0.000	0.000	0.000	0.000
52	A	115	GLY	0	0.057	0.028	56.528	0.001	0.001	0.000	0.000	0.000	0.000
53	A	116	VAL	0	-0.008	0.001	54.973	0.001	0.001	0.000	0.000	0.000	0.000
54	A	117	VAL	0	0.008	0.017	50.185	0.000	0.000	0.000	0.000	0.000	0.000
55	A	118	PRO	0	0.060	0.016	53.314	0.001	0.001	0.000	0.000	0.000	0.000
56	A	119	ARG	1	0.851	0.940	54.702	0.005	0.005	0.000	0.000	0.000	0.000
57	A	120	PHE	0	0.013	-0.004	52.661	0.001	0.001	0.000	0.000	0.000	0.000
58	A	121	VAL	0	0.028	0.003	50.298	0.001	0.001	0.000	0.000	0.000	0.000
59	A	122	GLN	0	0.012	0.004	52.828	0.001	0.001	0.000	0.000	0.000	0.000
60	A	123	PHE	0	-0.008	-0.005	55.853	0.001	0.001	0.000	0.000	0.000	0.000
61	A	124	LEU	0	-0.008	0.014	49.380	0.001	0.001	0.000	0.000	0.000	0.000
62	A	125	THR	0	-0.075	-0.040	53.385	0.001	0.001	0.000	0.000	0.000	0.000
63	A	126	ARG	1	0.808	0.909	55.111	0.002	0.002	0.000	0.000	0.000	0.000
64	A	127	GLU	-1	-0.926	-0.972	54.898	0.003	0.003	0.000	0.000	0.000	0.000
65	A	128	ASP	-1	-0.866	-0.926	57.573	0.000	0.000	0.000	0.000	0.000	0.000
66	A	129	PHE	0	-0.035	-0.021	59.435	0.000	0.000	0.000	0.000	0.000	0.000
67	A	130	PRO	0	0.074	0.031	56.212	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	131	GLN	0	-0.007	-0.020	55.638	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	132	LEU	0	0.016	0.022	56.657	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	133	GLN	0	-0.028	-0.017	53.272	0.000	0.000	0.000	0.000	0.000	0.000
71	A	134	PHE	0	0.006	-0.003	50.042	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	135	GLU	-1	-0.772	-0.872	51.762	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	136	ALA	0	0.018	0.010	52.911	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	137	ALA	0	0.018	0.006	48.404	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	138	TRP	0	-0.017	-0.005	48.094	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	139	ALA	0	-0.015	-0.008	48.579	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	140	LEU	0	0.025	0.004	47.941	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	141	THR	0	-0.007	-0.004	43.096	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	142	ASN	0	-0.038	-0.023	44.377	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	143	ILE	0	0.009	0.014	45.875	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	144	ALA	0	-0.009	-0.012	42.512	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	145	SER	0	-0.093	-0.043	40.902	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	146	GLY	0	0.043	0.035	41.155	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	147	THR	0	0.000	-0.009	40.538	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	148	SER	0	0.043	-0.005	37.343	0.001	0.001	0.000	0.000	0.000	0.000
86	A	149	GLU	-1	-0.879	-0.931	39.868	-0.021	-0.021	0.000	0.000	0.000	0.000
87	A	150	ASN	0	0.004	0.004	43.253	0.001	0.001	0.000	0.000	0.000	0.000
88	A	151	THR	0	-0.009	-0.021	39.510	0.001	0.001	0.000	0.000	0.000	0.000
89	A	152	LYS	1	0.841	0.912	39.686	0.024	0.024	0.000	0.000	0.000	0.000
90	A	153	VAL	0	0.064	0.053	43.406	0.001	0.001	0.000	0.000	0.000	0.000
91	A	154	VAL	0	-0.005	-0.005	44.975	0.001	0.001	0.000	0.000	0.000	0.000
92	A	155	ILE	0	-0.059	-0.041	40.055	0.001	0.001	0.000	0.000	0.000	0.000
93	A	156	ASP	-1	-0.914	-0.950	44.454	-0.011	-0.011	0.000	0.000	0.000	0.000
94	A	157	HIS	0	-0.106	-0.052	47.032	0.001	0.001	0.000	0.000	0.000	0.000
95	A	158	GLY	0	0.017	0.010	47.244	0.001	0.001	0.000	0.000	0.000	0.000
96	A	159	ALA	0	0.029	0.010	46.037	0.001	0.001	0.000	0.000	0.000	0.000
97	A	160	VAL	0	-0.014	-0.002	40.665	0.001	0.001	0.000	0.000	0.000	0.000
98	A	161	PRO	0	0.058	0.019	43.857	0.001	0.001	0.000	0.000	0.000	0.000
99	A	162	ILE	0	0.000	0.011	45.291	0.001	0.001	0.000	0.000	0.000	0.000
100	A	163	PHE	0	0.031	-0.009	44.117	0.001	0.001	0.000	0.000	0.000	0.000
101	A	164	VAL	0	-0.008	0.001	41.385	0.001	0.001	0.000	0.000	0.000	0.000
102	A	165	LYS	1	0.958	0.988	44.042	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	166	LEU	0	-0.015	-0.009	47.498	0.001	0.001	0.000	0.000	0.000	0.000
104	A	167	LEU	0	-0.031	-0.013	41.352	0.000	0.000	0.000	0.000	0.000	0.000
105	A	168	GLY	0	-0.009	-0.005	45.573	0.001	0.001	0.000	0.000	0.000	0.000
106	A	169	SER	0	-0.020	-0.002	48.254	0.000	0.000	0.000	0.000	0.000	0.000
107	A	170	SER	0	0.034	0.006	50.469	0.000	0.000	0.000	0.000	0.000	0.000
108	A	171	SER	0	0.015	0.012	52.925	0.000	0.000	0.000	0.000	0.000	0.000
109	A	172	ASP	-1	-0.814	-0.923	49.314	0.004	0.004	0.000	0.000	0.000	0.000
110	A	173	ASP	-1	-0.894	-0.941	48.497	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	174	VAL	0	-0.061	-0.038	49.071	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	175	ARG	1	0.831	0.923	46.068	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	176	GLU	-1	-0.842	-0.911	44.079	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	177	GLN	0	-0.032	-0.025	44.121	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	178	ALA	0	0.023	0.028	44.863	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	179	VAL	0	0.003	0.005	39.338	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	180	TRP	0	-0.045	-0.019	40.020	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	181	ALA	0	0.012	0.012	40.627	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	182	LEU	0	0.002	-0.006	38.977	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	183	GLY	0	0.040	0.030	36.290	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	184	ASN	0	-0.043	-0.030	36.135	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	185	VAL	0	0.015	0.010	37.752	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	186	ALA	0	-0.022	-0.013	33.701	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	187	GLY	0	-0.034	-0.023	32.971	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	188	ASP	-1	-0.834	-0.915	33.385	-0.029	-0.029	0.000	0.000	0.000	0.000
126	A	189	SER	0	0.010	-0.004	31.907	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	190	PRO	0	0.030	0.014	28.137	0.004	0.004	0.000	0.000	0.000	0.000
128	A	191	LYS	1	1.017	1.019	30.358	0.021	0.021	0.000	0.000	0.000	0.000
129	A	192	CYS	0	-0.049	-0.016	33.287	0.003	0.003	0.000	0.000	0.000	0.000
130	A	193	ARG	1	0.806	0.893	26.443	0.022	0.022	0.000	0.000	0.000	0.000
131	A	194	ASP	-1	-0.860	-0.927	30.234	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	195	LEU	0	-0.029	-0.004	32.952	0.003	0.003	0.000	0.000	0.000	0.000
133	A	196	VAL	0	0.000	0.003	35.878	0.002	0.002	0.000	0.000	0.000	0.000
134	A	197	LEU	0	-0.022	-0.016	30.841	0.002	0.002	0.000	0.000	0.000	0.000
135	A	198	ALA	0	-0.034	-0.010	35.107	0.003	0.003	0.000	0.000	0.000	0.000
136	A	199	ASN	0	-0.088	-0.048	36.797	0.002	0.002	0.000	0.000	0.000	0.000
137	A	200	GLY	0	0.017	0.015	38.308	0.000	0.000	0.000	0.000	0.000	0.000
138	A	201	ALA	0	0.029	0.003	37.291	0.001	0.001	0.000	0.000	0.000	0.000
139	A	202	LEU	0	-0.020	-0.005	32.187	0.000	0.000	0.000	0.000	0.000	0.000
140	A	203	LEU	0	0.041	0.013	35.952	0.001	0.001	0.000	0.000	0.000	0.000
141	A	204	PRO	0	0.021	0.013	38.269	0.001	0.001	0.000	0.000	0.000	0.000
142	A	205	LEU	0	-0.007	0.013	36.258	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	206	LEU	0	-0.017	-0.027	34.015	0.000	0.000	0.000	0.000	0.000	0.000
144	A	207	ALA	0	-0.007	0.001	38.320	0.001	0.001	0.000	0.000	0.000	0.000
145	A	208	GLN	0	-0.043	-0.013	41.420	0.000	0.000	0.000	0.000	0.000	0.000
146	A	209	LEU	0	-0.074	-0.023	37.352	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	210	ASN	0	-0.018	-0.025	41.306	0.001	0.001	0.000	0.000	0.000	0.000
148	A	211	GLU	-1	-0.904	-0.961	42.142	0.017	0.017	0.000	0.000	0.000	0.000
149	A	212	HIS	0	0.009	0.008	43.123	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	213	THR	0	-0.056	-0.008	42.240	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	214	LYS	1	0.996	1.006	43.772	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	215	LEU	0	0.055	0.016	39.910	0.000	0.000	0.000	0.000	0.000	0.000
153	A	216	SER	0	-0.042	-0.051	41.416	0.000	0.000	0.000	0.000	0.000	0.000
154	A	217	MET	0	0.044	0.040	42.016	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	218	LEU	0	0.007	0.003	38.407	0.000	0.000	0.000	0.000	0.000	0.000
156	A	219	ARG	1	0.820	0.902	37.354	0.006	0.006	0.000	0.000	0.000	0.000
157	A	220	ASN	0	0.015	0.003	37.082	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	221	ALA	0	0.020	0.007	37.620	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	222	THR	0	-0.007	-0.011	32.153	0.001	0.001	0.000	0.000	0.000	0.000
160	A	223	TRP	0	-0.017	0.008	32.681	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	224	THR	0	-0.021	-0.032	33.229	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	225	LEU	0	0.004	0.001	31.487	0.000	0.000	0.000	0.000	0.000	0.000
163	A	226	SER	0	0.008	0.010	28.829	0.000	0.000	0.000	0.000	0.000	0.000
164	A	227	ASN	0	-0.037	-0.038	28.934	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	228	PHE	0	-0.040	-0.023	30.826	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	229	CYS	0	-0.034	-0.015	25.809	0.004	0.004	0.000	0.000	0.000	0.000
167	A	230	ARG	1	0.931	1.004	25.376	0.030	0.030	0.000	0.000	0.000	0.000
168	A	231	GLY	0	0.013	0.010	25.111	0.003	0.003	0.000	0.000	0.000	0.000
169	A	232	LYS	1	0.830	0.929	18.666	0.074	0.074	0.000	0.000	0.000	0.000
170	A	233	PRO	0	0.097	0.029	23.091	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	234	GLN	0	0.018	0.003	18.651	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	235	PRO	0	0.031	0.039	23.634	0.002	0.002	0.000	0.000	0.000	0.000
173	A	236	SER	0	0.014	0.001	24.888	0.005	0.005	0.000	0.000	0.000	0.000
174	A	237	PHE	0	0.066	0.014	22.199	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	238	GLU	-1	-0.805	-0.926	25.070	0.055	0.055	0.000	0.000	0.000	0.000
176	A	239	GLN	0	-0.046	-0.025	28.099	0.001	0.001	0.000	0.000	0.000	0.000
177	A	240	THR	0	0.002	-0.003	26.480	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	241	ARG	1	0.896	0.977	24.435	-0.069	-0.069	0.000	0.000	0.000	0.000
179	A	242	PRO	0	-0.002	-0.005	28.183	0.002	0.002	0.000	0.000	0.000	0.000
180	A	243	ALA	0	0.023	0.003	29.341	0.000	0.000	0.000	0.000	0.000	0.000
181	A	244	LEU	0	-0.006	0.012	24.443	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	245	PRO	0	0.033	0.014	28.431	0.000	0.000	0.000	0.000	0.000	0.000
183	A	246	ALA	0	-0.026	-0.011	31.170	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	247	LEU	0	0.017	0.004	27.346	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	248	ALA	0	0.048	0.019	28.369	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	249	ARG	1	0.950	0.983	29.465	-0.029	-0.029	0.000	0.000	0.000	0.000
187	A	250	LEU	0	-0.009	-0.011	31.991	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	251	ILE	0	-0.003	0.005	26.589	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	252	HIS	0	-0.021	0.001	30.161	0.001	0.001	0.000	0.000	0.000	0.000
190	A	253	SER	0	-0.019	0.012	32.958	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	254	ASN	0	0.037	-0.003	33.978	0.000	0.000	0.000	0.000	0.000	0.000
192	A	255	ASP	-1	-0.799	-0.881	36.162	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	256	GLU	-1	-0.836	-0.940	33.713	-0.014	-0.014	0.000	0.000	0.000	0.000
194	A	257	GLU	-1	-0.969	-0.970	33.069	-0.014	-0.014	0.000	0.000	0.000	0.000
195	A	258	VAL	0	-0.011	-0.012	33.364	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	259	LEU	0	-0.017	0.007	30.217	0.000	0.000	0.000	0.000	0.000	0.000
197	A	260	THR	0	-0.018	-0.011	29.087	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	261	ASP	-1	-0.860	-0.945	28.428	-0.020	-0.020	0.000	0.000	0.000	0.000
199	A	262	ALA	0	0.008	-0.004	28.902	0.000	0.000	0.000	0.000	0.000	0.000
200	A	263	CYS	0	-0.005	0.002	24.786	0.005	0.005	0.000	0.000	0.000	0.000
201	A	264	TRP	0	-0.005	0.004	22.332	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	265	ALA	0	0.010	0.026	24.232	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	266	LEU	0	0.020	0.005	22.985	0.003	0.003	0.000	0.000	0.000	0.000
204	A	267	SER	0	-0.049	-0.026	20.257	0.002	0.002	0.000	0.000	0.000	0.000
205	A	268	TYR	0	-0.017	-0.029	19.713	-0.007	-0.007	0.000	0.000	0.000	0.000
206	A	269	LEU	0	-0.021	-0.016	20.856	0.001	0.001	0.000	0.000	0.000	0.000
207	A	270	SER	0	-0.002	-0.015	17.715	0.007	0.007	0.000	0.000	0.000	0.000
208	A	271	ASP	-1	-0.908	-0.943	15.769	-0.081	-0.081	0.000	0.000	0.000	0.000
209	A	272	GLY	0	-0.014	-0.027	15.138	-0.010	-0.010	0.000	0.000	0.000	0.000
210	A	273	THR	0	-0.093	-0.100	13.429	0.008	0.008	0.000	0.000	0.000	0.000
211	A	274	ASN	0	0.120	0.031	10.479	-0.071	-0.071	0.000	0.000	0.000	0.000
212	A	275	ASP	-1	-0.810	-0.832	14.337	0.116	0.116	0.000	0.000	0.000	0.000
213	A	276	LYS	1	0.863	0.952	17.628	-0.031	-0.031	0.000	0.000	0.000	0.000
214	A	277	ILE	0	0.007	0.005	13.233	-0.011	-0.011	0.000	0.000	0.000	0.000
215	A	278	GLN	0	-0.002	0.007	17.280	0.024	0.024	0.000	0.000	0.000	0.000
216	A	279	ALA	0	-0.010	0.001	19.071	-0.013	-0.013	0.000	0.000	0.000	0.000
217	A	280	VAL	0	-0.016	-0.015	19.993	-0.012	-0.012	0.000	0.000	0.000	0.000
218	A	281	ILE	0	0.006	-0.004	16.831	-0.010	-0.010	0.000	0.000	0.000	0.000
219	A	282	GLU	-1	-0.923	-0.960	21.375	0.120	0.120	0.000	0.000	0.000	0.000
220	A	283	ALA	0	-0.077	-0.021	24.298	-0.009	-0.009	0.000	0.000	0.000	0.000
221	A	284	GLY	0	-0.002	-0.006	25.121	-0.008	-0.008	0.000	0.000	0.000	0.000
222	A	285	VAL	0	-0.032	-0.022	22.646	-0.005	-0.005	0.000	0.000	0.000	0.000
223	A	286	CYS	0	-0.030	-0.001	19.733	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	287	PRO	0	0.051	0.028	22.601	-0.007	-0.007	0.000	0.000	0.000	0.000
225	A	288	ARG	1	0.893	0.920	25.207	-0.026	-0.026	0.000	0.000	0.000	0.000
226	A	289	LEU	0	-0.009	-0.021	21.009	-0.009	-0.009	0.000	0.000	0.000	0.000
227	A	290	VAL	0	0.002	0.003	20.420	-0.011	-0.011	0.000	0.000	0.000	0.000
228	A	291	GLU	-1	-0.861	-0.913	22.906	0.021	0.021	0.000	0.000	0.000	0.000
229	A	292	LEU	0	-0.054	-0.024	25.402	-0.008	-0.008	0.000	0.000	0.000	0.000
230	A	293	LEU	0	-0.066	-0.029	19.593	-0.011	-0.011	0.000	0.000	0.000	0.000
231	A	294	LEU	0	-0.018	-0.018	23.692	-0.007	-0.007	0.000	0.000	0.000	0.000
232	A	295	HIS	0	-0.019	0.006	26.825	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	296	PRO	0	0.010	0.006	28.478	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	297	SER	0	0.024	0.013	31.037	-0.006	-0.006	0.000	0.000	0.000	0.000
235	A	298	PRO	0	0.021	-0.007	27.407	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	299	SER	0	-0.034	-0.022	27.009	-0.006	-0.006	0.000	0.000	0.000	0.000
237	A	300	VAL	0	0.024	0.025	27.686	0.000	0.000	0.000	0.000	0.000	0.000
238	A	301	LEU	0	0.020	0.012	22.628	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	302	ILE	0	-0.041	-0.023	22.286	-0.005	-0.005	0.000	0.000	0.000	0.000
240	A	303	PRO	0	-0.002	0.004	21.528	-0.008	-0.008	0.000	0.000	0.000	0.000
241	A	304	ALA	0	0.068	0.032	21.694	0.003	0.003	0.000	0.000	0.000	0.000
242	A	305	LEU	0	0.005	0.000	17.264	0.008	0.008	0.000	0.000	0.000	0.000
243	A	306	ARG	1	0.857	0.926	16.693	0.114	0.114	0.000	0.000	0.000	0.000
244	A	307	THR	0	-0.028	-0.015	16.858	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	308	VAL	0	0.001	0.000	16.057	0.019	0.019	0.000	0.000	0.000	0.000
246	A	309	GLY	0	0.021	0.002	13.580	0.028	0.028	0.000	0.000	0.000	0.000
247	A	310	ASN	0	-0.017	-0.028	12.364	-0.041	-0.041	0.000	0.000	0.000	0.000
248	A	311	ILE	0	-0.005	0.011	13.171	0.037	0.037	0.000	0.000	0.000	0.000
249	A	312	VAL	0	-0.007	0.005	10.820	0.068	0.068	0.000	0.000	0.000	0.000
250	A	313	THR	0	-0.085	-0.046	8.602	0.090	0.090	0.000	0.000	0.000	0.000
251	A	314	GLY	0	-0.017	-0.005	8.735	0.136	0.136	0.000	0.000	0.000	0.000
252	A	315	ASP	-1	-0.897	-0.952	9.212	0.803	0.803	0.000	0.000	0.000	0.000
253	A	316	ASP	-1	-0.776	-0.885	8.938	1.258	1.258	0.000	0.000	0.000	0.000
254	A	317	ALA	0	0.021	0.015	11.355	-0.110	-0.110	0.000	0.000	0.000	0.000
255	A	318	GLN	0	-0.022	-0.035	13.362	-0.019	-0.019	0.000	0.000	0.000	0.000
256	A	319	THR	0	-0.004	-0.001	10.854	-0.081	-0.081	0.000	0.000	0.000	0.000
257	A	320	GLN	0	0.017	0.000	13.363	-0.013	-0.013	0.000	0.000	0.000	0.000
258	A	321	CYS	0	-0.007	0.015	16.041	-0.051	-0.051	0.000	0.000	0.000	0.000
259	A	322	ILE	0	-0.025	-0.016	15.861	-0.037	-0.037	0.000	0.000	0.000	0.000
260	A	323	ILE	0	-0.048	-0.027	13.162	-0.028	-0.028	0.000	0.000	0.000	0.000
261	A	324	ASP	-1	-0.868	-0.936	17.526	0.158	0.158	0.000	0.000	0.000	0.000
262	A	325	HIS	0	-0.070	-0.033	20.742	-0.021	-0.021	0.000	0.000	0.000	0.000
263	A	326	GLN	0	0.001	-0.004	21.594	-0.017	-0.017	0.000	0.000	0.000	0.000
264	A	327	ALA	0	0.070	0.036	17.886	-0.014	-0.014	0.000	0.000	0.000	0.000
265	A	328	LEU	0	0.000	0.005	14.162	-0.020	-0.020	0.000	0.000	0.000	0.000
266	A	329	PRO	0	0.051	0.016	18.178	-0.017	-0.017	0.000	0.000	0.000	0.000
267	A	330	CYS	0	-0.003	0.014	21.317	-0.011	-0.011	0.000	0.000	0.000	0.000
268	A	331	LEU	0	0.016	0.006	15.224	-0.013	-0.013	0.000	0.000	0.000	0.000
269	A	332	LEU	0	0.027	0.020	19.095	-0.018	-0.018	0.000	0.000	0.000	0.000
270	A	333	SER	0	-0.055	-0.037	20.241	-0.009	-0.009	0.000	0.000	0.000	0.000
271	A	334	LEU	0	0.021	0.003	19.686	-0.007	-0.007	0.000	0.000	0.000	0.000
272	A	335	LEU	0	-0.021	-0.017	16.708	-0.011	-0.011	0.000	0.000	0.000	0.000
273	A	336	THR	0	-0.034	-0.013	21.008	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	337	GLN	0	0.019	0.030	24.422	0.002	0.002	0.000	0.000	0.000	0.000
275	A	338	ASN	0	-0.022	-0.015	25.760	-0.010	-0.010	0.000	0.000	0.000	0.000
276	A	339	LEU	0	0.011	0.020	23.779	0.002	0.002	0.000	0.000	0.000	0.000
277	A	340	LYS	1	0.960	0.970	25.003	0.069	0.069	0.000	0.000	0.000	0.000
278	A	341	LYN	0	0.117	0.056	22.392	-0.004	-0.004	0.000	0.000	0.000	0.000
279	A	342	SER	0	0.017	-0.004	20.572	-0.009	-0.009	0.000	0.000	0.000	0.000
280	A	343	ILE	0	-0.002	0.000	19.641	-0.013	-0.013	0.000	0.000	0.000	0.000
281	A	344	LYS	1	0.883	0.952	19.146	0.066	0.066	0.000	0.000	0.000	0.000
282	A	345	LYS	1	0.971	0.999	15.867	0.202	0.202	0.000	0.000	0.000	0.000
283	A	346	GLU	-1	-0.887	-0.943	14.935	-0.200	-0.200	0.000	0.000	0.000	0.000
284	A	347	ALA	0	0.058	0.039	14.706	-0.012	-0.012	0.000	0.000	0.000	0.000
285	A	348	CYS	0	-0.009	0.000	13.181	0.014	0.014	0.000	0.000	0.000	0.000
286	A	349	TRP	0	-0.039	-0.004	9.413	0.026	0.026	0.000	0.000	0.000	0.000
287	A	350	THR	0	0.014	0.010	9.837	-0.075	-0.075	0.000	0.000	0.000	0.000
288	A	351	ILE	0	0.014	0.003	10.733	0.041	0.041	0.000	0.000	0.000	0.000
289	A	352	SER	0	-0.033	-0.014	7.181	-0.057	-0.057	0.000	0.000	0.000	0.000
290	A	353	ASN	0	0.048	0.036	6.053	-0.620	-0.620	0.000	0.000	0.000	0.000
291	A	354	ILE	0	-0.001	0.004	7.263	0.407	0.407	0.000	0.000	0.000	0.000
292	A	355	THR	0	-0.050	-0.051	7.555	0.124	0.124	0.000	0.000	0.000	0.000
293	A	356	ALA	0	-0.041	-0.010	3.388	-0.678	-0.320	0.049	-0.147	-0.260	0.000
294	A	357	GLY	0	0.001	0.021	4.777	1.399	1.443	-0.001	-0.002	-0.041	0.000
295	A	358	ASN	0	0.029	0.019	7.973	-0.128	-0.128	0.000	0.000	0.000	0.000
296	A	359	LYS	1	0.961	0.962	10.461	-0.381	-0.381	0.000	0.000	0.000	0.000
297	A	360	ASP	-1	-0.867	-0.923	12.861	0.192	0.192	0.000	0.000	0.000	0.000
298	A	361	GLN	0	-0.058	-0.043	11.003	0.090	0.090	0.000	0.000	0.000	0.000
299	A	362	ILE	0	0.000	0.013	8.481	-0.084	-0.084	0.000	0.000	0.000	0.000
300	A	363	GLN	0	0.018	0.011	12.149	-0.050	-0.050	0.000	0.000	0.000	0.000
301	A	364	ALA	0	-0.004	0.012	15.554	-0.032	-0.032	0.000	0.000	0.000	0.000
302	A	365	VAL	0	-0.023	-0.016	11.860	-0.031	-0.031	0.000	0.000	0.000	0.000
303	A	366	ILE	0	-0.027	-0.019	14.973	-0.026	-0.026	0.000	0.000	0.000	0.000
304	A	367	ASN	0	0.000	-0.004	17.216	-0.018	-0.018	0.000	0.000	0.000	0.000
305	A	368	ALA	0	-0.052	-0.016	18.502	-0.008	-0.008	0.000	0.000	0.000	0.000
306	A	369	GLY	0	0.021	0.019	19.978	-0.009	-0.009	0.000	0.000	0.000	0.000
307	A	370	ILE	0	-0.043	-0.026	15.070	-0.013	-0.013	0.000	0.000	0.000	0.000
308	A	371	ILE	0	0.019	0.012	13.957	-0.019	-0.019	0.000	0.000	0.000	0.000
309	A	372	GLY	0	0.127	0.082	17.108	-0.014	-0.014	0.000	0.000	0.000	0.000
310	A	373	PRO	0	-0.036	-0.035	19.827	-0.011	-0.011	0.000	0.000	0.000	0.000
311	A	374	LEU	0	-0.004	-0.001	12.323	-0.014	-0.014	0.000	0.000	0.000	0.000
312	A	375	VAL	0	0.028	0.019	16.757	-0.024	-0.024	0.000	0.000	0.000	0.000
313	A	376	ASN	0	0.017	0.009	17.905	-0.005	-0.005	0.000	0.000	0.000	0.000
314	A	377	LEU	0	-0.061	-0.035	17.711	-0.004	-0.004	0.000	0.000	0.000	0.000
315	A	378	LEU	0	0.007	0.004	14.096	-0.010	-0.010	0.000	0.000	0.000	0.000
316	A	379	GLN	0	-0.037	-0.015	17.284	0.000	0.000	0.000	0.000	0.000	0.000
317	A	380	THR	0	-0.103	-0.058	20.713	0.002	0.002	0.000	0.000	0.000	0.000
318	A	381	ALA	0	-0.037	-0.004	19.604	0.006	0.006	0.000	0.000	0.000	0.000
319	A	382	GLU	-1	-0.846	-0.944	21.587	-0.146	-0.146	0.000	0.000	0.000	0.000
320	A	383	PHE	0	0.060	0.012	16.856	-0.015	-0.015	0.000	0.000	0.000	0.000
321	A	384	ASP	-1	-0.904	-0.963	17.100	-0.213	-0.213	0.000	0.000	0.000	0.000
322	A	385	ILE	0	-0.087	-0.051	15.975	-0.029	-0.029	0.000	0.000	0.000	0.000
323	A	386	LYS	1	0.896	0.964	15.209	0.104	0.104	0.000	0.000	0.000	0.000
324	A	387	LYS	1	0.959	0.996	12.821	0.251	0.251	0.000	0.000	0.000	0.000
325	A	388	GLU	-1	-0.871	-0.945	10.858	-0.606	-0.606	0.000	0.000	0.000	0.000
326	A	389	ALA	0	0.015	0.008	10.456	-0.055	-0.055	0.000	0.000	0.000	0.000
327	A	390	ALA	0	0.040	0.018	11.302	0.006	0.006	0.000	0.000	0.000	0.000
328	A	391	TRP	0	-0.008	-0.005	3.241	-0.357	-0.150	0.025	-0.072	-0.159	0.000
329	A	392	ALA	0	-0.028	-0.005	6.558	-0.079	-0.079	0.000	0.000	0.000	0.000
330	A	393	ILE	0	0.026	0.023	8.489	0.066	0.066	0.000	0.000	0.000	0.000
331	A	394	SER	0	0.005	-0.009	7.254	0.053	0.053	0.000	0.000	0.000	0.000
332	A	395	ASN	0	-0.020	-0.021	3.219	-1.139	-0.048	0.092	-0.559	-0.625	-0.005
333	A	396	ALA	0	0.009	0.006	5.284	0.220	0.240	-0.001	0.000	-0.019	0.000
334	A	397	THR	0	-0.069	-0.040	8.608	0.070	0.070	0.000	0.000	0.000	0.000
335	A	398	SER	0	-0.028	-0.006	5.038	0.097	0.097	0.000	0.000	0.000	0.000
336	A	399	GLY	0	0.023	0.020	7.276	0.067	0.067	0.000	0.000	0.000	0.000
337	A	400	GLY	0	0.019	0.004	8.152	0.036	0.036	0.000	0.000	0.000	0.000
338	A	401	SER	0	-0.065	-0.052	11.373	-0.016	-0.016	0.000	0.000	0.000	0.000
339	A	402	HIS	0	0.014	0.008	14.870	-0.013	-0.013	0.000	0.000	0.000	0.000
340	A	403	ASP	-1	-0.873	-0.948	17.200	0.047	0.047	0.000	0.000	0.000	0.000
341	A	404	GLN	0	-0.062	-0.043	13.794	0.006	0.006	0.000	0.000	0.000	0.000
342	A	405	ILE	0	0.003	0.009	12.394	-0.021	-0.021	0.000	0.000	0.000	0.000
343	A	406	LYS	1	0.893	0.943	15.348	-0.032	-0.032	0.000	0.000	0.000	0.000
344	A	407	TYR	0	-0.004	0.011	17.230	-0.007	-0.007	0.000	0.000	0.000	0.000
345	A	408	LEU	0	0.013	0.007	12.255	-0.011	-0.011	0.000	0.000	0.000	0.000
346	A	409	VAL	0	0.024	0.004	16.703	-0.012	-0.012	0.000	0.000	0.000	0.000
347	A	410	SER	0	-0.120	-0.058	19.048	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	411	GLU	-1	-0.930	-0.972	18.920	-0.020	-0.020	0.000	0.000	0.000	0.000
349	A	412	GLY	0	-0.008	0.000	20.889	-0.007	-0.007	0.000	0.000	0.000	0.000
350	A	413	CYS	0	-0.059	-0.031	14.921	-0.007	-0.007	0.000	0.000	0.000	0.000
351	A	414	ILE	0	0.066	0.028	17.115	-0.015	-0.015	0.000	0.000	0.000	0.000
352	A	415	LYS	1	0.967	0.994	18.784	0.064	0.064	0.000	0.000	0.000	0.000
353	A	416	PRO	0	-0.010	-0.003	17.846	-0.007	-0.007	0.000	0.000	0.000	0.000
354	A	417	LEU	0	-0.016	-0.011	12.506	-0.020	-0.020	0.000	0.000	0.000	0.000
355	A	418	CYS	0	0.001	0.010	16.272	-0.008	-0.008	0.000	0.000	0.000	0.000
356	A	419	ASP	-1	-0.834	-0.920	19.261	-0.094	-0.094	0.000	0.000	0.000	0.000
357	A	420	LEU	0	-0.038	-0.033	15.052	-0.003	-0.003	0.000	0.000	0.000	0.000
358	A	421	LEU	0	-0.014	0.004	16.153	-0.014	-0.014	0.000	0.000	0.000	0.000
359	A	422	ILE	0	0.005	0.014	18.421	0.002	0.002	0.000	0.000	0.000	0.000
360	A	423	CYS	0	-0.112	-0.033	16.837	-0.002	-0.002	0.000	0.000	0.000	0.000
361	A	424	PRO	0	0.032	-0.002	18.960	-0.005	-0.005	0.000	0.000	0.000	0.000
362	A	425	ASP	-1	-0.912	-0.960	14.052	-0.308	-0.308	0.000	0.000	0.000	0.000
363	A	426	ILE	0	0.095	0.029	13.477	-0.016	-0.016	0.000	0.000	0.000	0.000
364	A	427	ARG	1	0.932	0.968	7.420	0.596	0.596	0.000	0.000	0.000	0.000
365	A	428	ILE	0	-0.008	-0.006	10.353	-0.041	-0.041	0.000	0.000	0.000	0.000
366	A	429	VAL	0	0.024	0.021	12.217	0.003	0.003	0.000	0.000	0.000	0.000
367	A	430	THR	0	0.018	0.004	9.514	0.021	0.021	0.000	0.000	0.000	0.000
368	A	431	VAL	0	0.008	0.012	6.814	0.005	0.005	0.000	0.000	0.000	0.000
369	A	432	CYS	0	-0.038	-0.013	9.305	0.021	0.021	0.000	0.000	0.000	0.000
370	A	433	LEU	0	0.025	0.019	12.444	0.024	0.024	0.000	0.000	0.000	0.000
371	A	434	GLU	-1	-0.933	-0.973	7.305	-0.304	-0.304	0.000	0.000	0.000	0.000
372	A	435	GLY	0	0.011	0.013	10.476	0.024	0.024	0.000	0.000	0.000	0.000
373	A	436	LEU	0	0.005	-0.014	11.115	0.034	0.034	0.000	0.000	0.000	0.000
374	A	437	GLU	-1	-0.842	-0.915	13.212	-0.101	-0.101	0.000	0.000	0.000	0.000
375	A	438	ASN	0	-0.071	-0.048	8.868	0.037	0.037	0.000	0.000	0.000	0.000
376	A	439	ILE	0	-0.003	-0.007	13.182	0.025	0.025	0.000	0.000	0.000	0.000
377	A	440	LEU	0	0.009	0.011	15.792	0.015	0.015	0.000	0.000	0.000	0.000
378	A	441	LYS	1	0.965	0.987	12.934	0.065	0.065	0.000	0.000	0.000	0.000
379	A	442	VAL	0	0.006	0.007	15.917	0.011	0.011	0.000	0.000	0.000	0.000
380	A	443	GLY	0	0.035	0.015	18.612	0.006	0.006	0.000	0.000	0.000	0.000
381	A	444	GLU	-1	-0.874	-0.939	21.058	-0.015	-0.015	0.000	0.000	0.000	0.000
382	A	445	THR	0	-0.046	-0.024	20.110	0.006	0.006	0.000	0.000	0.000	0.000
383	A	446	ASP	-1	-0.821	-0.915	22.596	0.017	0.017	0.000	0.000	0.000	0.000
384	A	447	LYS	1	0.916	0.974	24.763	0.015	0.015	0.000	0.000	0.000	0.000
385	A	448	THR	0	-0.039	-0.020	25.439	0.001	0.001	0.000	0.000	0.000	0.000
386	A	449	LEU	0	-0.076	-0.037	24.398	0.002	0.002	0.000	0.000	0.000	0.000
387	A	450	ALA	0	-0.041	-0.013	28.064	0.002	0.002	0.000	0.000	0.000	0.000
388	A	451	ALA	0	-0.060	-0.019	30.408	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	452	GLY	0	-0.023	-0.007	30.679	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	453	ASP	-1	-0.910	-0.964	31.696	-0.009	-0.009	0.000	0.000	0.000	0.000
391	A	454	VAL	0	-0.041	-0.028	28.610	-0.003	-0.003	0.000	0.000	0.000	0.000
392	A	455	ASN	0	-0.014	0.007	21.829	0.002	0.002	0.000	0.000	0.000	0.000
393	A	456	VAL	0	0.074	0.022	25.353	-0.004	-0.004	0.000	0.000	0.000	0.000
394	A	457	PHE	0	0.015	-0.010	19.464	-0.003	-0.003	0.000	0.000	0.000	0.000
395	A	458	SER	0	-0.034	-0.018	22.425	-0.007	-0.007	0.000	0.000	0.000	0.000
396	A	459	GLN	0	0.050	0.017	23.704	-0.002	-0.002	0.000	0.000	0.000	0.000
397	A	460	MET	0	0.004	0.012	23.077	-0.003	-0.003	0.000	0.000	0.000	0.000
398	A	461	ILE	0	-0.024	-0.021	18.854	-0.006	-0.006	0.000	0.000	0.000	0.000
399	A	462	ASP	-1	-0.961	-0.979	22.789	-0.049	-0.049	0.000	0.000	0.000	0.000
400	A	463	GLU	-1	-0.916	-0.963	26.245	-0.035	-0.035	0.000	0.000	0.000	0.000
401	A	464	ALA	0	-0.124	-0.056	23.130	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	465	GLU	-1	-0.933	-0.966	24.722	-0.067	-0.067	0.000	0.000	0.000	0.000
403	A	466	GLY	0	-0.044	-0.044	21.927	-0.006	-0.006	0.000	0.000	0.000	0.000
404	A	467	LEU	0	0.014	0.016	22.524	-0.007	-0.007	0.000	0.000	0.000	0.000
405	A	468	GLU	-1	-0.863	-0.933	24.448	-0.063	-0.063	0.000	0.000	0.000	0.000
406	A	469	LYS	1	0.872	0.946	21.998	0.085	0.085	0.000	0.000	0.000	0.000
407	A	470	ILE	0	-0.008	-0.017	19.359	-0.008	-0.008	0.000	0.000	0.000	0.000
408	A	471	GLU	-1	-0.917	-0.957	21.938	-0.057	-0.057	0.000	0.000	0.000	0.000
409	A	472	ASN	0	-0.004	-0.020	25.085	0.003	0.003	0.000	0.000	0.000	0.000
410	A	473	LEU	0	-0.074	-0.019	18.241	-0.004	-0.004	0.000	0.000	0.000	0.000
411	A	474	GLN	0	-0.040	-0.027	22.041	-0.002	-0.002	0.000	0.000	0.000	0.000
412	A	475	SER	0	-0.043	-0.024	24.248	0.005	0.005	0.000	0.000	0.000	0.000
413	A	476	HIS	0	-0.039	-0.015	19.509	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	477	ASP	-1	-0.912	-0.949	22.546	-0.097	-0.097	0.000	0.000	0.000	0.000
415	A	478	ASN	0	-0.054	-0.040	15.957	-0.005	-0.005	0.000	0.000	0.000	0.000
416	A	479	ASN	0	0.046	0.013	19.301	0.002	0.002	0.000	0.000	0.000	0.000
417	A	480	GLU	-1	-0.903	-0.941	13.427	-0.164	-0.164	0.000	0.000	0.000	0.000
418	A	481	ILE	0	-0.068	-0.031	15.260	0.001	0.001	0.000	0.000	0.000	0.000
419	A	482	TYR	0	-0.005	0.015	16.590	0.009	0.009	0.000	0.000	0.000	0.000
420	A	483	GLU	-1	-0.882	-0.955	17.871	-0.103	-0.103	0.000	0.000	0.000	0.000
421	A	484	LYS	1	0.864	0.942	11.489	0.185	0.185	0.000	0.000	0.000	0.000
422	A	485	ALA	0	0.023	0.013	16.876	0.009	0.009	0.000	0.000	0.000	0.000
423	A	486	VAL	0	0.050	0.031	19.490	0.008	0.008	0.000	0.000	0.000	0.000
424	A	487	LYS	1	0.875	0.947	15.407	0.094	0.094	0.000	0.000	0.000	0.000
425	A	488	ILE	0	-0.049	-0.025	15.859	0.008	0.008	0.000	0.000	0.000	0.000
426	A	489	LEU	0	0.002	-0.005	20.055	0.008	0.008	0.000	0.000	0.000	0.000
427	A	490	GLU	-1	-0.947	-0.976	23.559	-0.044	-0.044	0.000	0.000	0.000	0.000
428	A	491	ALA	0	-0.074	-0.035	21.217	0.006	0.006	0.000	0.000	0.000	0.000
429	A	492	TYR	0	-0.065	-0.047	18.207	0.008	0.008	0.000	0.000	0.000	0.000
430	A	493	TRP	0	-0.023	-0.010	21.542	0.000	0.000	0.000	0.000	0.000	0.000
431	A	494	MET	0	-0.046	0.002	26.973	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:25:GLY)