FMO DATABASE

FMODB ID: 6G6QZ

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:

Apendix: None

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	431
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7053742.041327
FMO2-HF: Nuclear repulsion	6887418.731845
FMO2-HF: Total energy	-166323.309482
FMO2-MP2: Total energy	-166807.836222

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.
-2.107	0.42	0.215	-1.13	-1.61	-0.005

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 : 0.045 / q_NPA : 0.016

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	0.772	0.872	3.811	2.805	3.547	-0.004	-0.321	-0.416	0.001
4	A	28	ARG	1	0.889	0.935	6.202	-0.554	-0.554	0.000	0.000	0.000	0.000
5	A	29	ARG	1	0.794	0.888	9.675	0.196	0.196	0.000	0.000	0.000	0.000
6	A	47	LYS	1	0.815	0.902	35.201	-0.018	-0.018	0.000	0.000	0.000	0.000
7	A	48	LYS	1	0.942	0.971	36.850	-0.004	-0.004	0.000	0.000	0.000	0.000
8	A	49	ARG	1	0.751	0.847	33.145	0.016	0.016	0.000	0.000	0.000	0.000
9	A	50	ARG	1	0.917	0.974	37.182	0.001	0.001	0.000	0.000	0.000	0.000
10	A	73	SER	0	0.063	0.014	63.167	0.000	0.000	0.000	0.000	0.000	0.000
11	A	74	LEU	0	0.057	0.022	58.395	0.000	0.000	0.000	0.000	0.000	0.000
12	A	75	PRO	0	0.017	-0.001	62.296	0.000	0.000	0.000	0.000	0.000	0.000
13	A	76	ALA	0	0.008	0.010	65.129	0.000	0.000	0.000	0.000	0.000	0.000
14	A	77	MET	0	-0.018	0.013	58.367	0.000	0.000	0.000	0.000	0.000	0.000
15	A	78	ILE	0	0.018	0.005	60.586	0.000	0.000	0.000	0.000	0.000	0.000
16	A	79	GLY	0	0.014	0.006	62.635	0.000	0.000	0.000	0.000	0.000	0.000
17	A	80	GLY	0	0.029	0.012	64.986	0.000	0.000	0.000	0.000	0.000	0.000
18	A	81	VAL	0	-0.029	-0.006	59.066	0.000	0.000	0.000	0.000	0.000	0.000
19	A	82	TYR	0	-0.043	-0.041	59.172	0.001	0.001	0.000	0.000	0.000	0.000
20	A	83	SER	0	-0.046	-0.001	64.199	0.000	0.000	0.000	0.000	0.000	0.000
21	A	84	ASP	-1	-0.830	-0.922	65.683	0.009	0.009	0.000	0.000	0.000	0.000
22	A	85	ASP	-1	-0.847	-0.919	67.739	0.004	0.004	0.000	0.000	0.000	0.000
23	A	86	ASN	0	0.047	0.022	65.131	0.000	0.000	0.000	0.000	0.000	0.000
24	A	87	ASN	0	0.015	0.000	64.609	0.000	0.000	0.000	0.000	0.000	0.000
25	A	88	LEU	0	0.011	0.009	65.459	0.000	0.000	0.000	0.000	0.000	0.000
26	A	89	GLN	0	-0.041	-0.016	62.011	0.000	0.000	0.000	0.000	0.000	0.000
27	A	90	LEU	0	0.014	0.017	59.253	0.000	0.000	0.000	0.000	0.000	0.000
28	A	91	GLU	-1	-0.936	-0.956	60.484	0.002	0.002	0.000	0.000	0.000	0.000
29	A	92	ALA	0	0.028	0.013	61.483	0.000	0.000	0.000	0.000	0.000	0.000
30	A	93	THR	0	-0.014	-0.028	55.828	0.000	0.000	0.000	0.000	0.000	0.000
31	A	94	THR	0	-0.053	-0.028	56.471	0.000	0.000	0.000	0.000	0.000	0.000
32	A	95	GLN	0	-0.063	-0.032	56.817	0.000	0.000	0.000	0.000	0.000	0.000
33	A	96	PHE	0	0.054	0.009	55.258	0.000	0.000	0.000	0.000	0.000	0.000
34	A	97	ARG	1	0.814	0.880	51.535	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	98	LYS	1	0.896	0.955	52.331	0.000	0.000	0.000	0.000	0.000	0.000
36	A	99	LEU	0	0.022	0.024	53.497	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	100	LEU	0	-0.026	-0.021	50.056	0.000	0.000	0.000	0.000	0.000	0.000
38	A	101	SER	0	-0.099	-0.074	49.016	0.000	0.000	0.000	0.000	0.000	0.000
39	A	102	ILE	0	-0.064	-0.006	49.101	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	103	GLU	-1	-0.932	-0.963	47.729	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	104	ARG	1	0.929	0.950	43.606	0.006	0.006	0.000	0.000	0.000	0.000
42	A	105	SER	0	-0.024	-0.012	46.608	0.000	0.000	0.000	0.000	0.000	0.000
43	A	106	PRO	0	0.054	0.036	46.784	0.000	0.000	0.000	0.000	0.000	0.000
44	A	107	PRO	0	0.051	0.040	49.286	0.001	0.001	0.000	0.000	0.000	0.000
45	A	108	ILE	0	-0.014	-0.019	45.954	0.001	0.001	0.000	0.000	0.000	0.000
46	A	109	GLU	-1	-0.816	-0.915	46.954	0.012	0.012	0.000	0.000	0.000	0.000
47	A	110	GLU	-1	-0.961	-0.960	50.887	0.006	0.006	0.000	0.000	0.000	0.000
48	A	111	VAL	0	-0.015	-0.008	52.821	0.000	0.000	0.000	0.000	0.000	0.000
49	A	112	ILE	0	-0.013	0.007	48.293	0.000	0.000	0.000	0.000	0.000	0.000
50	A	113	GLN	0	-0.049	-0.036	52.925	0.001	0.001	0.000	0.000	0.000	0.000
51	A	114	SER	0	-0.078	-0.042	55.613	0.000	0.000	0.000	0.000	0.000	0.000
52	A	115	GLY	0	0.051	0.029	56.482	0.000	0.000	0.000	0.000	0.000	0.000
53	A	116	VAL	0	-0.013	-0.003	55.031	0.000	0.000	0.000	0.000	0.000	0.000
54	A	117	VAL	0	0.010	0.020	50.204	0.000	0.000	0.000	0.000	0.000	0.000
55	A	118	PRO	0	0.057	0.017	53.331	0.000	0.000	0.000	0.000	0.000	0.000
56	A	119	ARG	1	0.805	0.914	54.841	-0.010	-0.010	0.000	0.000	0.000	0.000
57	A	120	PHE	0	0.026	-0.002	52.543	0.000	0.000	0.000	0.000	0.000	0.000
58	A	121	VAL	0	0.030	0.005	50.418	0.000	0.000	0.000	0.000	0.000	0.000
59	A	122	GLN	0	0.008	0.010	53.023	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	123	PHE	0	0.001	-0.002	55.937	0.000	0.000	0.000	0.000	0.000	0.000
61	A	124	LEU	0	0.001	0.018	49.499	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	125	THR	0	-0.070	-0.039	53.539	0.000	0.000	0.000	0.000	0.000	0.000
63	A	126	ARG	1	0.777	0.858	55.376	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	127	GLU	-1	-0.828	-0.911	54.697	0.012	0.012	0.000	0.000	0.000	0.000
65	A	128	ASP	-1	-0.834	-0.875	57.767	0.007	0.007	0.000	0.000	0.000	0.000
66	A	129	PHE	0	-0.025	-0.017	59.527	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	130	PRO	0	0.069	0.029	56.154	0.000	0.000	0.000	0.000	0.000	0.000
68	A	131	GLN	0	-0.005	-0.012	55.638	0.000	0.000	0.000	0.000	0.000	0.000
69	A	132	LEU	0	0.020	0.021	56.657	0.000	0.000	0.000	0.000	0.000	0.000
70	A	133	GLN	0	-0.032	-0.018	53.297	0.000	0.000	0.000	0.000	0.000	0.000
71	A	134	PHE	0	0.004	-0.003	50.337	0.000	0.000	0.000	0.000	0.000	0.000
72	A	135	GLU	-1	-0.737	-0.841	51.762	0.002	0.002	0.000	0.000	0.000	0.000
73	A	136	ALA	0	0.022	0.015	52.911	0.000	0.000	0.000	0.000	0.000	0.000
74	A	137	ALA	0	0.028	0.009	48.418	0.001	0.001	0.000	0.000	0.000	0.000
75	A	138	TRP	0	-0.011	0.005	47.924	0.000	0.000	0.000	0.000	0.000	0.000
76	A	139	ALA	0	-0.016	-0.007	48.579	0.000	0.000	0.000	0.000	0.000	0.000
77	A	140	LEU	0	0.034	0.008	47.964	0.000	0.000	0.000	0.000	0.000	0.000
78	A	141	THR	0	-0.013	-0.010	43.073	0.001	0.001	0.000	0.000	0.000	0.000
79	A	142	ASN	0	-0.035	-0.013	44.347	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	143	ILE	0	0.014	0.016	45.839	0.000	0.000	0.000	0.000	0.000	0.000
81	A	144	ALA	0	0.000	-0.008	42.520	0.001	0.001	0.000	0.000	0.000	0.000
82	A	145	SER	0	-0.083	-0.042	40.855	0.001	0.001	0.000	0.000	0.000	0.000
83	A	146	GLY	0	0.029	0.025	41.120	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	147	THR	0	0.005	-0.013	40.501	0.002	0.002	0.000	0.000	0.000	0.000
85	A	148	SER	0	0.041	-0.008	37.329	0.000	0.000	0.000	0.000	0.000	0.000
86	A	149	GLU	-1	-0.854	-0.903	39.828	0.029	0.029	0.000	0.000	0.000	0.000
87	A	150	ASN	0	-0.009	-0.013	43.212	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	151	THR	0	-0.014	-0.021	39.471	0.000	0.000	0.000	0.000	0.000	0.000
89	A	152	LYS	1	0.823	0.890	40.166	-0.030	-0.030	0.000	0.000	0.000	0.000
90	A	153	VAL	0	0.058	0.052	43.411	0.000	0.000	0.000	0.000	0.000	0.000
91	A	154	VAL	0	-0.005	0.003	45.023	0.000	0.000	0.000	0.000	0.000	0.000
92	A	155	ILE	0	-0.050	-0.035	40.180	0.000	0.000	0.000	0.000	0.000	0.000
93	A	156	ASP	-1	-0.921	-0.957	44.660	0.028	0.028	0.000	0.000	0.000	0.000
94	A	157	HIS	0	-0.109	-0.061	47.263	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	158	GLY	0	0.020	0.009	47.653	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	159	ALA	0	0.026	0.008	46.256	0.000	0.000	0.000	0.000	0.000	0.000
97	A	160	VAL	0	-0.016	-0.003	41.041	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	161	PRO	0	0.057	0.025	44.198	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	162	ILE	0	-0.006	0.005	45.744	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	163	PHE	0	0.029	-0.008	44.359	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	164	VAL	0	-0.003	0.003	41.717	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	165	LYS	1	0.861	0.925	44.374	-0.016	-0.016	0.000	0.000	0.000	0.000
103	A	166	LEU	0	-0.022	-0.012	47.821	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	167	LEU	0	-0.033	-0.012	41.570	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	168	GLY	0	-0.010	-0.006	45.760	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	169	SER	0	-0.028	-0.008	48.458	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	170	SER	0	0.030	0.002	50.567	0.000	0.000	0.000	0.000	0.000	0.000
108	A	171	SER	0	0.012	0.008	53.014	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	172	ASP	-1	-0.750	-0.873	49.357	0.001	0.001	0.000	0.000	0.000	0.000
110	A	173	ASP	-1	-0.903	-0.949	48.497	0.000	0.000	0.000	0.000	0.000	0.000
111	A	174	VAL	0	-0.048	-0.028	49.071	0.000	0.000	0.000	0.000	0.000	0.000
112	A	175	ARG	1	0.834	0.922	46.026	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	176	GLU	-1	-0.833	-0.917	44.010	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	177	GLN	0	0.001	0.005	44.121	0.000	0.000	0.000	0.000	0.000	0.000
115	A	178	ALA	0	0.011	0.022	44.863	0.001	0.001	0.000	0.000	0.000	0.000
116	A	179	VAL	0	0.010	0.005	39.367	0.002	0.002	0.000	0.000	0.000	0.000
117	A	180	TRP	0	-0.018	-0.014	40.020	0.002	0.002	0.000	0.000	0.000	0.000
118	A	181	ALA	0	0.000	0.009	40.627	0.001	0.001	0.000	0.000	0.000	0.000
119	A	182	LEU	0	0.011	-0.002	39.128	0.002	0.002	0.000	0.000	0.000	0.000
120	A	183	GLY	0	0.027	0.022	36.290	0.003	0.003	0.000	0.000	0.000	0.000
121	A	184	ASN	0	-0.051	-0.044	36.135	0.000	0.000	0.000	0.000	0.000	0.000
122	A	185	VAL	0	0.006	0.006	37.720	0.001	0.001	0.000	0.000	0.000	0.000
123	A	186	ALA	0	-0.025	-0.015	33.871	0.003	0.003	0.000	0.000	0.000	0.000
124	A	187	GLY	0	-0.012	-0.014	32.953	0.003	0.003	0.000	0.000	0.000	0.000
125	A	188	ASP	-1	-0.816	-0.886	33.346	0.027	0.027	0.000	0.000	0.000	0.000
126	A	189	SER	0	-0.002	-0.015	31.859	0.002	0.002	0.000	0.000	0.000	0.000
127	A	190	PRO	0	0.028	0.014	28.168	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	191	LYS	1	1.001	1.009	30.522	-0.045	-0.045	0.000	0.000	0.000	0.000
129	A	192	CYS	0	-0.056	-0.025	33.569	0.000	0.000	0.000	0.000	0.000	0.000
130	A	193	ARG	1	0.792	0.871	26.690	-0.067	-0.067	0.000	0.000	0.000	0.000
131	A	194	ASP	-1	-0.847	-0.911	30.520	0.069	0.069	0.000	0.000	0.000	0.000
132	A	195	LEU	0	-0.025	0.000	33.471	0.000	0.000	0.000	0.000	0.000	0.000
133	A	196	VAL	0	0.003	0.005	36.186	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	197	LEU	0	-0.028	-0.018	31.169	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	198	ALA	0	-0.039	-0.015	35.615	0.000	0.000	0.000	0.000	0.000	0.000
136	A	199	ASN	0	-0.079	-0.046	37.379	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	200	GLY	0	0.019	0.016	38.821	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	201	ALA	0	0.029	0.003	37.645	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	202	LEU	0	-0.018	-0.005	32.402	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	203	LEU	0	0.036	0.013	35.910	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	204	PRO	0	0.018	0.011	38.478	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	205	LEU	0	0.001	0.013	36.218	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	206	LEU	0	-0.017	-0.030	34.014	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	207	ALA	0	-0.019	-0.003	38.345	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	208	GLN	0	-0.036	-0.009	41.480	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	209	LEU	0	-0.072	-0.020	37.539	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	210	ASN	0	-0.021	-0.023	41.100	0.000	0.000	0.000	0.000	0.000	0.000
148	A	211	GLU	-1	-0.852	-0.939	41.863	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	212	HIS	0	-0.039	-0.013	42.838	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	213	THR	0	-0.058	-0.013	42.099	0.000	0.000	0.000	0.000	0.000	0.000
151	A	214	LYS	1	0.915	0.960	43.772	0.001	0.001	0.000	0.000	0.000	0.000
152	A	215	LEU	0	0.061	0.013	39.722	0.001	0.001	0.000	0.000	0.000	0.000
153	A	216	SER	0	-0.022	-0.035	41.416	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	217	MET	0	0.048	0.056	42.018	0.001	0.001	0.000	0.000	0.000	0.000
155	A	218	LEU	0	0.016	0.009	38.428	0.001	0.001	0.000	0.000	0.000	0.000
156	A	219	ARG	1	0.783	0.872	37.355	0.020	0.020	0.000	0.000	0.000	0.000
157	A	220	ASN	0	-0.022	-0.022	37.082	0.001	0.001	0.000	0.000	0.000	0.000
158	A	221	ALA	0	0.032	0.010	37.620	0.002	0.002	0.000	0.000	0.000	0.000
159	A	222	THR	0	-0.010	-0.016	32.116	0.003	0.003	0.000	0.000	0.000	0.000
160	A	223	TRP	0	0.005	0.019	32.681	0.004	0.004	0.000	0.000	0.000	0.000
161	A	224	THR	0	-0.032	-0.027	33.229	0.002	0.002	0.000	0.000	0.000	0.000
162	A	225	LEU	0	0.015	0.005	31.562	0.004	0.004	0.000	0.000	0.000	0.000
163	A	226	SER	0	0.003	0.001	28.673	0.006	0.006	0.000	0.000	0.000	0.000
164	A	227	ASN	0	-0.060	-0.047	28.934	0.005	0.005	0.000	0.000	0.000	0.000
165	A	228	PHE	0	-0.015	-0.012	30.876	0.005	0.005	0.000	0.000	0.000	0.000
166	A	229	CYS	0	-0.037	-0.018	25.949	0.007	0.007	0.000	0.000	0.000	0.000
167	A	230	ARG	1	0.873	0.973	25.509	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	231	GLY	0	0.018	0.008	25.074	0.004	0.004	0.000	0.000	0.000	0.000
169	A	232	LYS	1	0.777	0.869	17.998	-0.095	-0.095	0.000	0.000	0.000	0.000
170	A	233	PRO	0	0.082	0.023	23.369	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	234	GLN	0	0.050	0.036	19.066	-0.015	-0.015	0.000	0.000	0.000	0.000
172	A	235	PRO	0	0.024	0.036	24.079	0.006	0.006	0.000	0.000	0.000	0.000
173	A	236	SER	0	0.012	-0.007	25.446	0.010	0.010	0.000	0.000	0.000	0.000
174	A	237	PHE	0	0.071	0.018	22.499	-0.008	-0.008	0.000	0.000	0.000	0.000
175	A	238	GLU	-1	-0.806	-0.899	25.572	0.086	0.086	0.000	0.000	0.000	0.000
176	A	239	GLN	0	-0.039	-0.016	28.555	-0.009	-0.009	0.000	0.000	0.000	0.000
177	A	240	THR	0	0.001	-0.012	26.968	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	241	ARG	1	0.898	0.951	24.029	-0.098	-0.098	0.000	0.000	0.000	0.000
179	A	242	PRO	0	-0.009	-0.004	28.348	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	243	ALA	0	0.013	0.000	29.418	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	244	LEU	0	-0.009	0.009	24.334	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	245	PRO	0	0.042	0.014	28.290	-0.007	-0.007	0.000	0.000	0.000	0.000
183	A	246	ALA	0	-0.025	-0.005	30.866	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	247	LEU	0	0.020	0.006	27.382	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	248	ALA	0	0.046	0.020	27.943	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	249	ARG	1	0.955	0.983	29.138	-0.007	-0.007	0.000	0.000	0.000	0.000
187	A	250	LEU	0	-0.010	-0.009	31.955	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	251	ILE	0	-0.005	0.006	26.386	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	252	HIS	0	-0.031	-0.016	29.589	-0.010	-0.010	0.000	0.000	0.000	0.000
190	A	253	SER	0	-0.016	0.011	32.820	0.000	0.000	0.000	0.000	0.000	0.000
191	A	254	ASN	0	0.033	-0.011	33.978	-0.006	-0.006	0.000	0.000	0.000	0.000
192	A	255	ASP	-1	-0.782	-0.865	36.162	-0.025	-0.025	0.000	0.000	0.000	0.000
193	A	256	GLU	-1	-0.772	-0.889	33.711	-0.047	-0.047	0.000	0.000	0.000	0.000
194	A	257	GLU	-1	-0.860	-0.894	33.069	-0.020	-0.020	0.000	0.000	0.000	0.000
195	A	258	VAL	0	-0.010	-0.007	33.364	0.001	0.001	0.000	0.000	0.000	0.000
196	A	259	LEU	0	-0.005	0.012	30.076	0.001	0.001	0.000	0.000	0.000	0.000
197	A	260	THR	0	-0.002	-0.005	29.086	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	261	ASP	-1	-0.815	-0.891	28.428	-0.015	-0.015	0.000	0.000	0.000	0.000
199	A	262	ALA	0	0.034	0.007	28.902	0.005	0.005	0.000	0.000	0.000	0.000
200	A	263	CYS	0	-0.006	-0.005	24.812	0.002	0.002	0.000	0.000	0.000	0.000
201	A	264	TRP	0	-0.004	0.002	22.367	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	265	ALA	0	0.003	0.021	24.232	0.007	0.007	0.000	0.000	0.000	0.000
203	A	266	LEU	0	0.019	0.007	23.032	0.011	0.011	0.000	0.000	0.000	0.000
204	A	267	SER	0	-0.050	-0.012	20.259	0.006	0.006	0.000	0.000	0.000	0.000
205	A	268	TYR	0	0.012	-0.017	19.713	0.009	0.009	0.000	0.000	0.000	0.000
206	A	269	LEU	0	-0.015	-0.013	20.983	0.020	0.020	0.000	0.000	0.000	0.000
207	A	270	SER	0	0.005	-0.022	17.572	0.015	0.015	0.000	0.000	0.000	0.000
208	A	271	ASP	-1	-0.855	-0.895	16.110	0.106	0.106	0.000	0.000	0.000	0.000
209	A	272	GLY	0	0.005	-0.011	15.470	0.004	0.004	0.000	0.000	0.000	0.000
210	A	273	THR	0	-0.046	-0.042	13.980	0.029	0.029	0.000	0.000	0.000	0.000
211	A	274	ASN	0	0.073	0.015	10.579	0.024	0.024	0.000	0.000	0.000	0.000
212	A	275	ASP	-1	-0.829	-0.875	14.463	0.191	0.191	0.000	0.000	0.000	0.000
213	A	276	LYS	1	0.817	0.917	17.893	-0.153	-0.153	0.000	0.000	0.000	0.000
214	A	277	ILE	0	-0.012	-0.005	13.156	-0.026	-0.026	0.000	0.000	0.000	0.000
215	A	278	GLN	0	-0.022	-0.009	17.142	-0.023	-0.023	0.000	0.000	0.000	0.000
216	A	279	ALA	0	-0.001	0.002	18.768	-0.019	-0.019	0.000	0.000	0.000	0.000
217	A	280	VAL	0	-0.020	-0.014	19.698	-0.015	-0.015	0.000	0.000	0.000	0.000
218	A	281	ILE	0	0.009	-0.005	16.207	-0.016	-0.016	0.000	0.000	0.000	0.000
219	A	282	GLU	-1	-0.910	-0.940	20.841	0.053	0.053	0.000	0.000	0.000	0.000
220	A	283	ALA	0	-0.071	-0.021	23.746	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	284	GLY	0	-0.004	-0.006	24.556	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	285	VAL	0	-0.032	-0.021	22.266	-0.008	-0.008	0.000	0.000	0.000	0.000
223	A	286	CYS	0	-0.032	-0.007	19.456	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	287	PRO	0	0.063	0.037	22.098	-0.013	-0.013	0.000	0.000	0.000	0.000
225	A	288	ARG	1	0.863	0.918	24.755	0.044	0.044	0.000	0.000	0.000	0.000
226	A	289	LEU	0	-0.015	-0.024	21.061	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	290	VAL	0	0.006	0.003	20.337	-0.011	-0.011	0.000	0.000	0.000	0.000
228	A	291	GLU	-1	-0.837	-0.903	22.923	-0.066	-0.066	0.000	0.000	0.000	0.000
229	A	292	LEU	0	-0.057	-0.023	25.500	0.000	0.000	0.000	0.000	0.000	0.000
230	A	293	LEU	0	-0.055	-0.025	19.701	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	294	LEU	0	-0.023	-0.021	23.726	-0.006	-0.006	0.000	0.000	0.000	0.000
232	A	295	HIS	0	-0.024	0.009	26.859	0.005	0.005	0.000	0.000	0.000	0.000
233	A	296	PRO	0	0.012	0.000	28.505	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	297	SER	0	-0.024	-0.023	31.062	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	298	PRO	0	0.006	-0.017	27.431	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	299	SER	0	-0.028	-0.019	27.009	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	300	VAL	0	0.021	0.020	27.782	0.004	0.004	0.000	0.000	0.000	0.000
238	A	301	LEU	0	0.012	0.015	23.088	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	302	ILE	0	-0.035	-0.021	22.266	-0.011	-0.011	0.000	0.000	0.000	0.000
240	A	303	PRO	0	0.004	0.005	21.528	-0.010	-0.010	0.000	0.000	0.000	0.000
241	A	304	ALA	0	0.059	0.037	21.694	0.002	0.002	0.000	0.000	0.000	0.000
242	A	305	LEU	0	0.027	0.008	17.300	-0.006	-0.006	0.000	0.000	0.000	0.000
243	A	306	ARG	1	0.837	0.915	16.549	0.074	0.074	0.000	0.000	0.000	0.000
244	A	307	THR	0	-0.028	-0.025	16.858	0.009	0.009	0.000	0.000	0.000	0.000
245	A	308	VAL	0	0.002	0.002	16.180	0.006	0.006	0.000	0.000	0.000	0.000
246	A	309	GLY	0	0.024	0.009	13.579	-0.024	-0.024	0.000	0.000	0.000	0.000
247	A	310	ASN	0	-0.020	-0.030	12.364	-0.044	-0.044	0.000	0.000	0.000	0.000
248	A	311	ILE	0	0.005	0.025	13.131	0.047	0.047	0.000	0.000	0.000	0.000
249	A	312	VAL	0	-0.008	0.003	10.824	0.045	0.045	0.000	0.000	0.000	0.000
250	A	313	THR	0	-0.091	-0.053	8.505	-0.056	-0.056	0.000	0.000	0.000	0.000
251	A	314	GLY	0	-0.004	0.003	8.613	0.277	0.277	0.000	0.000	0.000	0.000
252	A	315	ASP	-1	-0.847	-0.925	8.642	0.180	0.180	0.000	0.000	0.000	0.000
253	A	316	ASP	-1	-0.706	-0.854	8.174	-0.466	-0.466	0.000	0.000	0.000	0.000
254	A	317	ALA	0	0.016	0.017	10.473	-0.052	-0.052	0.000	0.000	0.000	0.000
255	A	318	GLN	0	-0.030	-0.039	12.693	0.006	0.006	0.000	0.000	0.000	0.000
256	A	319	THR	0	0.004	-0.004	10.092	-0.056	-0.056	0.000	0.000	0.000	0.000
257	A	320	GLN	0	0.024	0.001	12.603	-0.065	-0.065	0.000	0.000	0.000	0.000
258	A	321	CYS	0	-0.016	0.007	15.167	0.013	0.013	0.000	0.000	0.000	0.000
259	A	322	ILE	0	-0.032	-0.012	15.393	0.007	0.007	0.000	0.000	0.000	0.000
260	A	323	ILE	0	-0.035	-0.021	12.691	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	324	ASP	-1	-0.863	-0.921	17.150	-0.123	-0.123	0.000	0.000	0.000	0.000
262	A	325	HIS	0	-0.076	-0.042	20.265	0.023	0.023	0.000	0.000	0.000	0.000
263	A	326	GLN	0	-0.012	-0.010	21.486	0.009	0.009	0.000	0.000	0.000	0.000
264	A	327	ALA	0	0.077	0.041	17.918	0.000	0.000	0.000	0.000	0.000	0.000
265	A	328	LEU	0	0.004	0.008	14.138	-0.007	-0.007	0.000	0.000	0.000	0.000
266	A	329	PRO	0	0.052	0.017	18.216	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	330	CYS	0	-0.011	0.005	21.374	0.010	0.010	0.000	0.000	0.000	0.000
268	A	331	LEU	0	0.013	0.009	15.200	0.004	0.004	0.000	0.000	0.000	0.000
269	A	332	LEU	0	0.027	0.020	19.125	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	333	SER	0	-0.049	-0.036	20.267	0.014	0.014	0.000	0.000	0.000	0.000
271	A	334	LEU	0	0.010	-0.002	19.775	0.011	0.011	0.000	0.000	0.000	0.000
272	A	335	LEU	0	-0.017	-0.015	16.700	0.008	0.008	0.000	0.000	0.000	0.000
273	A	336	THR	0	-0.029	-0.011	21.022	0.015	0.015	0.000	0.000	0.000	0.000
274	A	337	GLN	0	0.024	0.035	24.437	0.009	0.009	0.000	0.000	0.000	0.000
275	A	338	ASN	0	-0.026	-0.016	25.771	-0.012	-0.012	0.000	0.000	0.000	0.000
276	A	339	LEU	0	0.018	0.022	23.715	0.009	0.009	0.000	0.000	0.000	0.000
277	A	340	LYS	1	0.959	0.968	25.136	0.077	0.077	0.000	0.000	0.000	0.000
278	A	341	LYN	0	0.107	0.043	22.406	-0.012	-0.012	0.000	0.000	0.000	0.000
279	A	342	SER	0	0.030	0.007	20.581	-0.012	-0.012	0.000	0.000	0.000	0.000
280	A	343	ILE	0	0.001	0.000	19.648	-0.012	-0.012	0.000	0.000	0.000	0.000
281	A	344	LYS	1	0.871	0.941	19.159	0.136	0.136	0.000	0.000	0.000	0.000
282	A	345	LYS	1	0.879	0.958	15.552	0.166	0.166	0.000	0.000	0.000	0.000
283	A	346	GLU	-1	-0.778	-0.871	14.942	-0.232	-0.232	0.000	0.000	0.000	0.000
284	A	347	ALA	0	0.051	0.035	14.725	-0.042	-0.042	0.000	0.000	0.000	0.000
285	A	348	CYS	0	-0.019	-0.006	13.275	-0.038	-0.038	0.000	0.000	0.000	0.000
286	A	349	TRP	0	-0.039	-0.006	9.476	-0.085	-0.085	0.000	0.000	0.000	0.000
287	A	350	THR	0	0.013	0.012	9.858	-0.155	-0.155	0.000	0.000	0.000	0.000
288	A	351	ILE	0	0.018	0.004	10.768	-0.083	-0.083	0.000	0.000	0.000	0.000
289	A	352	SER	0	-0.030	-0.012	7.079	-0.168	-0.168	0.000	0.000	0.000	0.000
290	A	353	ASN	0	0.026	0.017	6.084	-1.079	-1.079	0.000	0.000	0.000	0.000
291	A	354	ILE	0	0.006	0.005	7.302	0.093	0.093	0.000	0.000	0.000	0.000
292	A	355	THR	0	-0.049	-0.055	7.700	-0.049	-0.049	0.000	0.000	0.000	0.000
293	A	356	ALA	0	-0.052	-0.012	3.138	-0.443	-0.102	0.047	-0.109	-0.279	0.000
294	A	357	GLY	0	0.001	0.008	4.366	-0.204	-0.121	-0.001	-0.020	-0.062	0.000
295	A	358	ASN	0	-0.016	-0.008	7.120	-0.078	-0.078	0.000	0.000	0.000	0.000
296	A	359	LYS	1	0.902	0.920	9.685	0.365	0.365	0.000	0.000	0.000	0.000
297	A	360	ASP	-1	-0.870	-0.926	12.339	-0.210	-0.210	0.000	0.000	0.000	0.000
298	A	361	GLN	0	-0.071	-0.056	10.120	-0.069	-0.069	0.000	0.000	0.000	0.000
299	A	362	ILE	0	-0.005	0.005	8.448	0.018	0.018	0.000	0.000	0.000	0.000
300	A	363	GLN	0	0.017	0.008	12.185	0.022	0.022	0.000	0.000	0.000	0.000
301	A	364	ALA	0	-0.002	0.013	15.473	0.032	0.032	0.000	0.000	0.000	0.000
302	A	365	VAL	0	-0.023	-0.021	11.912	0.027	0.027	0.000	0.000	0.000	0.000
303	A	366	ILE	0	-0.026	-0.018	14.891	0.030	0.030	0.000	0.000	0.000	0.000
304	A	367	ASN	0	-0.004	-0.002	17.243	0.022	0.022	0.000	0.000	0.000	0.000
305	A	368	ALA	0	-0.046	-0.012	18.490	0.022	0.022	0.000	0.000	0.000	0.000
306	A	369	GLY	0	0.026	0.021	19.995	0.016	0.016	0.000	0.000	0.000	0.000
307	A	370	ILE	0	-0.051	-0.028	15.061	0.005	0.005	0.000	0.000	0.000	0.000
308	A	371	ILE	0	0.017	0.009	14.110	-0.011	-0.011	0.000	0.000	0.000	0.000
309	A	372	GLY	0	0.140	0.091	17.120	0.000	0.000	0.000	0.000	0.000	0.000
310	A	373	PRO	0	-0.040	-0.040	19.936	0.005	0.005	0.000	0.000	0.000	0.000
311	A	374	LEU	0	-0.014	0.002	12.335	0.002	0.002	0.000	0.000	0.000	0.000
312	A	375	VAL	0	0.027	0.015	16.691	-0.009	-0.009	0.000	0.000	0.000	0.000
313	A	376	ASN	0	0.012	0.012	17.900	0.023	0.023	0.000	0.000	0.000	0.000
314	A	377	LEU	0	-0.058	-0.030	17.785	0.017	0.017	0.000	0.000	0.000	0.000
315	A	378	LEU	0	0.024	0.010	14.024	0.012	0.012	0.000	0.000	0.000	0.000
316	A	379	GLN	0	-0.013	-0.003	17.269	0.013	0.013	0.000	0.000	0.000	0.000
317	A	380	THR	0	-0.088	-0.060	20.695	0.019	0.019	0.000	0.000	0.000	0.000
318	A	381	ALA	0	-0.052	-0.005	19.582	0.013	0.013	0.000	0.000	0.000	0.000
319	A	382	GLU	-1	-0.851	-0.935	21.587	-0.127	-0.127	0.000	0.000	0.000	0.000
320	A	383	PHE	0	0.076	0.024	17.122	-0.022	-0.022	0.000	0.000	0.000	0.000
321	A	384	ASP	-1	-0.838	-0.950	17.086	-0.169	-0.169	0.000	0.000	0.000	0.000
322	A	385	ILE	0	-0.062	-0.032	15.987	-0.034	-0.034	0.000	0.000	0.000	0.000
323	A	386	LYS	1	0.843	0.930	15.198	0.112	0.112	0.000	0.000	0.000	0.000
324	A	387	LYS	1	0.902	0.966	12.889	0.110	0.110	0.000	0.000	0.000	0.000
325	A	388	GLU	-1	-0.746	-0.855	10.857	-0.535	-0.535	0.000	0.000	0.000	0.000
326	A	389	ALA	0	0.012	0.002	10.450	-0.127	-0.127	0.000	0.000	0.000	0.000
327	A	390	ALA	0	0.047	0.022	11.280	-0.053	-0.053	0.000	0.000	0.000	0.000
328	A	391	TRP	0	-0.013	-0.008	3.465	-0.244	-0.089	0.008	-0.044	-0.119	0.000
329	A	392	ALA	0	-0.030	-0.005	6.549	-0.262	-0.262	0.000	0.000	0.000	0.000
330	A	393	ILE	0	0.027	0.025	8.495	-0.082	-0.082	0.000	0.000	0.000	0.000
331	A	394	SER	0	0.007	-0.015	7.185	-0.029	-0.029	0.000	0.000	0.000	0.000
332	A	395	ASN	0	-0.034	-0.025	3.105	-0.909	0.277	0.166	-0.636	-0.716	-0.006
333	A	396	ALA	0	0.011	0.010	5.282	-0.012	0.008	-0.001	0.000	-0.018	0.000
334	A	397	THR	0	-0.060	-0.046	8.619	0.119	0.119	0.000	0.000	0.000	0.000
335	A	398	SER	0	-0.034	-0.008	5.440	0.121	0.121	0.000	0.000	0.000	0.000
336	A	399	GLY	0	0.034	0.028	7.314	0.053	0.053	0.000	0.000	0.000	0.000
337	A	400	GLY	0	0.033	0.028	8.139	0.143	0.143	0.000	0.000	0.000	0.000
338	A	401	SER	0	-0.071	-0.051	11.389	0.039	0.039	0.000	0.000	0.000	0.000
339	A	402	HIS	0	0.039	0.010	14.884	-0.028	-0.028	0.000	0.000	0.000	0.000
340	A	403	ASP	-1	-0.887	-0.957	17.204	-0.172	-0.172	0.000	0.000	0.000	0.000
341	A	404	GLN	0	-0.046	-0.030	13.887	-0.036	-0.036	0.000	0.000	0.000	0.000
342	A	405	ILE	0	-0.004	0.004	12.508	-0.010	-0.010	0.000	0.000	0.000	0.000
343	A	406	LYS	1	0.858	0.908	15.348	0.155	0.155	0.000	0.000	0.000	0.000
344	A	407	TYR	0	-0.066	-0.039	17.366	0.004	0.004	0.000	0.000	0.000	0.000
345	A	408	LEU	0	0.049	0.020	12.204	0.002	0.002	0.000	0.000	0.000	0.000
346	A	409	VAL	0	0.015	0.000	16.704	0.011	0.011	0.000	0.000	0.000	0.000
347	A	410	SER	0	-0.102	-0.045	19.040	0.018	0.018	0.000	0.000	0.000	0.000
348	A	411	GLU	-1	-0.886	-0.932	18.900	-0.191	-0.191	0.000	0.000	0.000	0.000
349	A	412	GLY	0	0.003	0.004	20.883	0.001	0.001	0.000	0.000	0.000	0.000
350	A	413	CYS	0	-0.088	-0.047	15.462	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	414	ILE	0	0.070	0.030	17.094	-0.009	-0.009	0.000	0.000	0.000	0.000
352	A	415	LYS	1	0.932	0.961	18.761	0.119	0.119	0.000	0.000	0.000	0.000
353	A	416	PRO	0	-0.007	-0.002	17.831	0.005	0.005	0.000	0.000	0.000	0.000
354	A	417	LEU	0	-0.026	-0.013	12.461	-0.009	-0.009	0.000	0.000	0.000	0.000
355	A	418	CYS	0	-0.015	-0.007	16.241	0.014	0.014	0.000	0.000	0.000	0.000
356	A	419	ASP	-1	-0.793	-0.874	19.225	-0.115	-0.115	0.000	0.000	0.000	0.000
357	A	420	LEU	0	-0.030	-0.026	15.054	0.010	0.010	0.000	0.000	0.000	0.000
358	A	421	LEU	0	-0.013	0.008	16.216	0.006	0.006	0.000	0.000	0.000	0.000
359	A	422	ILE	0	0.015	0.016	18.460	0.015	0.015	0.000	0.000	0.000	0.000
360	A	423	CYS	0	-0.128	-0.046	16.900	0.004	0.004	0.000	0.000	0.000	0.000
361	A	424	PRO	0	0.030	-0.001	18.986	0.006	0.006	0.000	0.000	0.000	0.000
362	A	425	ASP	-1	-0.909	-0.957	14.023	-0.080	-0.080	0.000	0.000	0.000	0.000
363	A	426	ILE	0	0.102	0.033	13.458	-0.017	-0.017	0.000	0.000	0.000	0.000
364	A	427	ARG	1	0.950	0.979	7.900	-0.059	-0.059	0.000	0.000	0.000	0.000
365	A	428	ILE	0	-0.007	-0.003	10.378	-0.044	-0.044	0.000	0.000	0.000	0.000
366	A	429	VAL	0	0.040	0.035	12.244	-0.030	-0.030	0.000	0.000	0.000	0.000
367	A	430	THR	0	0.023	0.000	9.877	-0.004	-0.004	0.000	0.000	0.000	0.000
368	A	431	VAL	0	-0.003	0.005	6.832	-0.020	-0.020	0.000	0.000	0.000	0.000
369	A	432	CYS	0	-0.044	-0.009	9.346	-0.074	-0.074	0.000	0.000	0.000	0.000
370	A	433	LEU	0	0.027	0.018	12.402	-0.009	-0.009	0.000	0.000	0.000	0.000
371	A	434	GLU	-1	-0.860	-0.924	7.692	-0.017	-0.017	0.000	0.000	0.000	0.000
372	A	435	GLY	0	0.021	0.014	10.447	-0.029	-0.029	0.000	0.000	0.000	0.000
373	A	436	LEU	0	0.000	-0.016	11.082	0.006	0.006	0.000	0.000	0.000	0.000
374	A	437	GLU	-1	-0.794	-0.871	13.107	-0.081	-0.081	0.000	0.000	0.000	0.000
375	A	438	ASN	0	-0.030	-0.025	8.961	0.075	0.075	0.000	0.000	0.000	0.000
376	A	439	ILE	0	0.010	0.005	13.157	0.009	0.009	0.000	0.000	0.000	0.000
377	A	440	LEU	0	0.008	0.013	15.770	0.017	0.017	0.000	0.000	0.000	0.000
378	A	441	LYS	1	0.861	0.934	12.654	0.192	0.192	0.000	0.000	0.000	0.000
379	A	442	VAL	0	0.009	0.013	15.949	0.014	0.014	0.000	0.000	0.000	0.000
380	A	443	GLY	0	0.045	0.020	18.599	0.013	0.013	0.000	0.000	0.000	0.000
381	A	444	GLU	-1	-0.789	-0.876	21.035	-0.065	-0.065	0.000	0.000	0.000	0.000
382	A	445	THR	0	-0.059	-0.025	20.216	0.013	0.013	0.000	0.000	0.000	0.000
383	A	446	ASP	-1	-0.807	-0.891	22.731	-0.125	-0.125	0.000	0.000	0.000	0.000
384	A	447	LYS	1	0.860	0.930	24.754	0.073	0.073	0.000	0.000	0.000	0.000
385	A	448	THR	0	-0.052	-0.037	25.464	0.010	0.010	0.000	0.000	0.000	0.000
386	A	449	LEU	0	-0.066	-0.030	24.452	0.006	0.006	0.000	0.000	0.000	0.000
387	A	450	ALA	0	-0.041	-0.014	28.293	0.004	0.004	0.000	0.000	0.000	0.000
388	A	451	ALA	0	-0.063	-0.023	30.552	0.004	0.004	0.000	0.000	0.000	0.000
389	A	452	GLY	0	-0.024	-0.007	30.663	0.003	0.003	0.000	0.000	0.000	0.000
390	A	453	ASP	-1	-0.926	-0.970	31.676	-0.055	-0.055	0.000	0.000	0.000	0.000
391	A	454	VAL	0	-0.029	-0.016	28.742	0.001	0.001	0.000	0.000	0.000	0.000
392	A	455	ASN	0	-0.019	0.000	21.770	-0.011	-0.011	0.000	0.000	0.000	0.000
393	A	456	VAL	0	0.071	0.029	25.369	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	457	PHE	0	0.017	-0.012	19.412	-0.004	-0.004	0.000	0.000	0.000	0.000
395	A	458	SER	0	-0.028	-0.022	22.398	-0.001	-0.001	0.000	0.000	0.000	0.000
396	A	459	GLN	0	0.052	0.013	23.674	0.000	0.000	0.000	0.000	0.000	0.000
397	A	460	MET	0	0.001	0.013	23.062	-0.005	-0.005	0.000	0.000	0.000	0.000
398	A	461	ILE	0	-0.022	-0.018	18.736	-0.003	-0.003	0.000	0.000	0.000	0.000
399	A	462	ASP	-1	-0.942	-0.976	22.757	-0.067	-0.067	0.000	0.000	0.000	0.000
400	A	463	GLU	-1	-0.929	-0.967	26.211	-0.088	-0.088	0.000	0.000	0.000	0.000
401	A	464	ALA	0	-0.112	-0.051	23.118	0.001	0.001	0.000	0.000	0.000	0.000
402	A	465	GLU	-1	-0.894	-0.939	24.688	-0.081	-0.081	0.000	0.000	0.000	0.000
403	A	466	GLY	0	0.012	-0.013	21.872	0.001	0.001	0.000	0.000	0.000	0.000
404	A	467	LEU	0	0.001	0.016	22.481	0.002	0.002	0.000	0.000	0.000	0.000
405	A	468	GLU	-1	-0.797	-0.887	24.406	-0.057	-0.057	0.000	0.000	0.000	0.000
406	A	469	LYS	1	0.738	0.860	22.166	0.087	0.087	0.000	0.000	0.000	0.000
407	A	470	ILE	0	-0.003	-0.014	19.341	0.004	0.004	0.000	0.000	0.000	0.000
408	A	471	GLU	-1	-0.899	-0.951	21.981	-0.036	-0.036	0.000	0.000	0.000	0.000
409	A	472	ASN	0	-0.064	-0.056	25.232	0.012	0.012	0.000	0.000	0.000	0.000
410	A	473	LEU	0	-0.055	-0.006	18.253	0.006	0.006	0.000	0.000	0.000	0.000
411	A	474	GLN	0	-0.057	-0.039	22.072	0.011	0.011	0.000	0.000	0.000	0.000
412	A	475	SER	0	-0.033	-0.023	24.281	0.007	0.007	0.000	0.000	0.000	0.000
413	A	476	HIS	0	-0.022	-0.005	19.378	0.008	0.008	0.000	0.000	0.000	0.000
414	A	477	ASP	-1	-0.932	-0.960	22.460	0.016	0.016	0.000	0.000	0.000	0.000
415	A	478	ASN	0	-0.084	-0.061	16.159	0.000	0.000	0.000	0.000	0.000	0.000
416	A	479	ASN	0	0.021	-0.006	19.294	-0.011	-0.011	0.000	0.000	0.000	0.000
417	A	480	GLU	-1	-0.876	-0.926	13.581	0.119	0.119	0.000	0.000	0.000	0.000
418	A	481	ILE	0	-0.048	-0.028	15.046	-0.018	-0.018	0.000	0.000	0.000	0.000
419	A	482	TYR	0	-0.011	0.018	16.617	-0.012	-0.012	0.000	0.000	0.000	0.000
420	A	483	GLU	-1	-0.869	-0.934	17.868	0.067	0.067	0.000	0.000	0.000	0.000
421	A	484	LYS	1	0.778	0.884	11.134	0.034	0.034	0.000	0.000	0.000	0.000
422	A	485	ALA	0	0.025	0.012	16.911	-0.015	-0.015	0.000	0.000	0.000	0.000
423	A	486	VAL	0	0.037	0.025	19.528	-0.007	-0.007	0.000	0.000	0.000	0.000
424	A	487	LYS	1	0.894	0.946	15.251	0.040	0.040	0.000	0.000	0.000	0.000
425	A	488	ILE	0	-0.059	-0.035	15.756	-0.009	-0.009	0.000	0.000	0.000	0.000
426	A	489	LEU	0	0.003	-0.003	20.038	-0.006	-0.006	0.000	0.000	0.000	0.000
427	A	490	GLU	-1	-0.952	-0.975	23.595	-0.006	-0.006	0.000	0.000	0.000	0.000
428	A	491	ALA	0	-0.070	-0.033	21.249	0.001	0.001	0.000	0.000	0.000	0.000
429	A	492	TYR	0	-0.065	-0.052	18.698	-0.009	-0.009	0.000	0.000	0.000	0.000
430	A	493	TRP	0	-0.024	-0.012	21.302	-0.007	-0.007	0.000	0.000	0.000	0.000
431	A	494	MET	0	-0.035	0.009	26.933	0.005	0.005	0.000	0.000	0.000	0.000

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