FMO DATABASE

FMODB ID: L7J89

Calculation Name: 3ZIN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3ZIN

Chain ID: A

ChEMBL ID:

UniProt ID: Q9JIK5

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	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	426
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6675886.684603
FMO2-HF: Nuclear repulsion	6515445.225254
FMO2-HF: Total energy	-160441.45935
FMO2-MP2: Total energy	-160914.277087

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:72:GLY)

Summations of interaction energy for fragment #1(A:72: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.
-3.841	-1.189	0.049	-1.361	-1.339	0.003

Interaction energy analysis for fragmet #1(A:72:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.027 / q_NPA : 0.007

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	74	VAL	0	0.000	-0.008	2.963	-1.034	1.303	0.051	-1.201	-1.186	0.003
4	A	75	ASN	0	-0.032	-0.023	4.774	-1.063	-1.014	-0.001	-0.008	-0.040	0.000
5	A	76	TRP	0	0.030	0.019	4.217	0.414	0.680	-0.001	-0.152	-0.113	0.000
6	A	77	SER	0	-0.008	-0.028	8.727	0.256	0.256	0.000	0.000	0.000	0.000
7	A	78	VAL	0	0.029	-0.017	12.298	-0.033	-0.033	0.000	0.000	0.000	0.000
8	A	79	GLU	-1	-0.930	-0.954	14.910	-0.303	-0.303	0.000	0.000	0.000	0.000
9	A	80	ASP	-1	-0.819	-0.883	10.150	-0.720	-0.720	0.000	0.000	0.000	0.000
10	A	81	ILE	0	-0.029	-0.010	10.754	-0.014	-0.014	0.000	0.000	0.000	0.000
11	A	82	VAL	0	0.002	0.000	12.377	0.041	0.041	0.000	0.000	0.000	0.000
12	A	83	LYS	1	0.939	0.963	13.953	0.365	0.365	0.000	0.000	0.000	0.000
13	A	84	GLY	0	0.016	0.011	12.043	0.024	0.024	0.000	0.000	0.000	0.000
14	A	85	ILE	0	0.004	0.002	12.997	0.055	0.055	0.000	0.000	0.000	0.000
15	A	86	ASN	0	-0.012	-0.009	15.460	0.060	0.060	0.000	0.000	0.000	0.000
16	A	87	SER	0	-0.025	0.004	14.962	0.024	0.024	0.000	0.000	0.000	0.000
17	A	88	ASN	0	-0.010	-0.015	17.351	0.025	0.025	0.000	0.000	0.000	0.000
18	A	89	ASN	0	0.008	-0.002	14.476	0.027	0.027	0.000	0.000	0.000	0.000
19	A	90	LEU	0	0.090	0.040	14.954	-0.029	-0.029	0.000	0.000	0.000	0.000
20	A	91	GLU	-1	-0.848	-0.929	11.096	-0.015	-0.015	0.000	0.000	0.000	0.000
21	A	92	SER	0	-0.053	-0.026	10.539	-0.067	-0.067	0.000	0.000	0.000	0.000
22	A	93	GLN	0	-0.047	-0.015	10.938	-0.060	-0.060	0.000	0.000	0.000	0.000
23	A	94	LEU	0	0.022	0.024	10.083	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	95	GLN	0	-0.044	-0.023	6.449	-0.178	-0.178	0.000	0.000	0.000	0.000
25	A	96	ALA	0	0.011	0.008	7.731	-0.105	-0.105	0.000	0.000	0.000	0.000
26	A	97	THR	0	-0.010	-0.023	9.974	0.053	0.053	0.000	0.000	0.000	0.000
27	A	98	GLN	0	-0.026	-0.005	6.193	0.532	0.532	0.000	0.000	0.000	0.000
28	A	99	ALA	0	-0.017	-0.004	6.932	0.194	0.194	0.000	0.000	0.000	0.000
29	A	100	ALA	0	-0.011	-0.004	8.291	0.109	0.109	0.000	0.000	0.000	0.000
30	A	101	ARG	1	0.842	0.903	10.719	-0.541	-0.541	0.000	0.000	0.000	0.000
31	A	102	LYS	1	0.849	0.929	5.473	-2.899	-2.899	0.000	0.000	0.000	0.000
32	A	103	LEU	0	-0.020	-0.015	10.693	0.011	0.011	0.000	0.000	0.000	0.000
33	A	104	LEU	0	-0.049	-0.025	12.235	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	105	SER	0	-0.031	-0.025	13.243	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	106	ARG	1	0.805	0.923	13.172	0.014	0.014	0.000	0.000	0.000	0.000
36	A	107	GLU	-1	-0.880	-0.939	14.783	0.186	0.186	0.000	0.000	0.000	0.000
37	A	108	LYS	1	0.926	0.964	17.524	-0.088	-0.088	0.000	0.000	0.000	0.000
38	A	109	GLN	0	0.015	-0.008	17.964	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	110	PRO	0	0.097	0.075	16.987	-0.025	-0.025	0.000	0.000	0.000	0.000
40	A	111	PRO	0	-0.029	-0.006	15.543	-0.014	-0.014	0.000	0.000	0.000	0.000
41	A	112	ILE	0	0.069	0.016	18.616	-0.023	-0.023	0.000	0.000	0.000	0.000
42	A	113	ASP	-1	-0.816	-0.896	20.704	-0.027	-0.027	0.000	0.000	0.000	0.000
43	A	114	ASN	0	-0.053	-0.030	19.135	0.005	0.005	0.000	0.000	0.000	0.000
44	A	115	ILE	0	0.028	0.021	15.120	-0.023	-0.023	0.000	0.000	0.000	0.000
45	A	116	ILE	0	0.016	0.011	19.260	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	117	ARG	1	0.898	0.936	22.868	0.063	0.063	0.000	0.000	0.000	0.000
47	A	118	ALA	0	-0.053	-0.008	19.478	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	119	GLY	0	0.008	0.006	21.427	-0.010	-0.010	0.000	0.000	0.000	0.000
49	A	120	LEU	0	-0.023	-0.025	16.229	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	121	ILE	0	0.036	0.038	20.244	0.006	0.006	0.000	0.000	0.000	0.000
51	A	122	PRO	0	0.038	0.001	22.440	0.007	0.007	0.000	0.000	0.000	0.000
52	A	123	LYS	1	0.885	0.962	19.319	0.123	0.123	0.000	0.000	0.000	0.000
53	A	124	PHE	0	0.038	0.014	15.265	0.006	0.006	0.000	0.000	0.000	0.000
54	A	125	VAL	0	0.053	0.023	19.700	0.014	0.014	0.000	0.000	0.000	0.000
55	A	126	SER	0	-0.086	-0.042	21.675	0.004	0.004	0.000	0.000	0.000	0.000
56	A	127	PHE	0	-0.010	-0.029	15.987	0.001	0.001	0.000	0.000	0.000	0.000
57	A	128	LEU	0	0.030	0.029	20.141	0.014	0.014	0.000	0.000	0.000	0.000
58	A	129	GLY	0	0.033	0.022	22.103	0.010	0.010	0.000	0.000	0.000	0.000
59	A	130	LYS	1	0.800	0.906	19.234	0.008	0.008	0.000	0.000	0.000	0.000
60	A	131	THR	0	0.026	0.003	21.197	0.010	0.010	0.000	0.000	0.000	0.000
61	A	132	ASP	-1	-0.869	-0.914	21.709	0.015	0.015	0.000	0.000	0.000	0.000
62	A	133	CYS	0	-0.055	-0.023	16.230	0.004	0.004	0.000	0.000	0.000	0.000
63	A	134	SER	0	0.104	0.054	18.141	0.004	0.004	0.000	0.000	0.000	0.000
64	A	135	PRO	0	-0.002	-0.014	13.092	0.012	0.012	0.000	0.000	0.000	0.000
65	A	136	ILE	0	0.038	0.015	14.033	0.019	0.019	0.000	0.000	0.000	0.000
66	A	137	GLN	0	-0.032	0.014	15.309	0.004	0.004	0.000	0.000	0.000	0.000
67	A	138	PHE	0	0.008	0.004	14.408	0.004	0.004	0.000	0.000	0.000	0.000
68	A	139	GLU	-1	-0.722	-0.829	10.792	0.523	0.523	0.000	0.000	0.000	0.000
69	A	140	SER	0	-0.035	-0.039	14.333	-0.013	-0.013	0.000	0.000	0.000	0.000
70	A	141	ALA	0	0.037	0.019	17.064	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	142	TRP	0	0.010	0.007	14.172	0.042	0.042	0.000	0.000	0.000	0.000
72	A	143	ALA	0	-0.031	-0.017	15.286	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	144	LEU	0	0.016	-0.006	17.086	-0.013	-0.013	0.000	0.000	0.000	0.000
74	A	145	THR	0	-0.002	-0.001	20.522	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	146	ASN	0	-0.010	-0.018	16.610	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	147	ILE	0	-0.054	-0.017	19.442	-0.013	-0.013	0.000	0.000	0.000	0.000
77	A	148	ALA	0	-0.008	-0.018	22.326	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	149	SER	0	-0.042	-0.011	23.121	0.002	0.002	0.000	0.000	0.000	0.000
79	A	150	GLY	0	-0.021	0.007	25.438	0.002	0.002	0.000	0.000	0.000	0.000
80	A	151	THR	0	-0.025	-0.025	26.153	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	152	SER	0	0.080	0.013	29.380	0.000	0.000	0.000	0.000	0.000	0.000
82	A	153	GLU	-1	-1.009	-0.993	30.163	-0.012	-0.012	0.000	0.000	0.000	0.000
83	A	154	GLN	0	-0.029	-0.035	25.125	0.005	0.005	0.000	0.000	0.000	0.000
84	A	155	THR	0	0.054	0.026	26.900	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	156	LYS	1	0.831	0.894	28.722	0.004	0.004	0.000	0.000	0.000	0.000
86	A	157	ALA	0	-0.008	0.016	26.619	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	158	VAL	0	-0.017	-0.013	24.149	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	159	VAL	0	-0.025	-0.014	26.740	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	160	ASP	-1	-0.830	-0.906	30.218	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	161	GLY	0	-0.054	-0.017	27.052	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	162	GLY	0	0.001	-0.006	27.671	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	163	ALA	0	0.001	-0.010	25.973	0.003	0.003	0.000	0.000	0.000	0.000
93	A	164	ILE	0	0.018	0.024	27.486	0.007	0.007	0.000	0.000	0.000	0.000
94	A	165	PRO	0	0.038	0.010	30.452	0.005	0.005	0.000	0.000	0.000	0.000
95	A	166	ALA	0	-0.011	0.010	26.012	0.003	0.003	0.000	0.000	0.000	0.000
96	A	167	PHE	0	0.046	0.000	22.657	0.006	0.006	0.000	0.000	0.000	0.000
97	A	168	ILE	0	0.014	0.005	27.266	0.007	0.007	0.000	0.000	0.000	0.000
98	A	169	SER	0	-0.047	-0.026	28.661	0.001	0.001	0.000	0.000	0.000	0.000
99	A	170	LEU	0	-0.035	-0.015	22.877	0.004	0.004	0.000	0.000	0.000	0.000
100	A	171	LEU	0	-0.013	0.008	26.712	0.010	0.010	0.000	0.000	0.000	0.000
101	A	172	ALA	0	0.013	0.011	29.136	0.005	0.005	0.000	0.000	0.000	0.000
102	A	173	SER	0	-0.013	-0.001	23.610	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	174	PRO	0	-0.005	-0.004	25.383	0.004	0.004	0.000	0.000	0.000	0.000
104	A	175	HIS	0	-0.027	-0.008	21.504	0.021	0.021	0.000	0.000	0.000	0.000
105	A	176	ALA	0	0.084	0.025	23.642	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	177	HIS	0	0.059	0.023	17.266	-0.019	-0.019	0.000	0.000	0.000	0.000
107	A	178	ILE	0	-0.053	-0.027	19.210	0.004	0.004	0.000	0.000	0.000	0.000
108	A	179	SER	0	0.013	0.013	21.708	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	180	GLU	-1	-0.821	-0.912	23.333	0.166	0.166	0.000	0.000	0.000	0.000
110	A	181	GLN	0	-0.052	-0.028	19.437	0.018	0.018	0.000	0.000	0.000	0.000
111	A	182	ALA	0	-0.004	0.001	22.602	-0.010	-0.010	0.000	0.000	0.000	0.000
112	A	183	VAL	0	0.027	0.012	25.370	-0.010	-0.010	0.000	0.000	0.000	0.000
113	A	184	TRP	0	0.026	0.020	21.507	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	185	ALA	0	-0.026	-0.013	24.065	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	186	LEU	0	0.004	-0.006	25.866	-0.010	-0.010	0.000	0.000	0.000	0.000
116	A	187	GLY	0	0.035	0.029	29.255	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	188	ASN	0	-0.044	-0.032	25.530	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	189	ILE	0	-0.009	-0.002	27.665	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	190	ALA	0	-0.021	-0.019	30.822	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	191	GLY	0	-0.006	-0.010	32.821	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	192	ASP	-1	-0.909	-0.928	32.525	0.025	0.025	0.000	0.000	0.000	0.000
122	A	193	GLY	0	0.032	0.008	34.174	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	194	SER	0	-0.037	-0.030	37.935	0.002	0.002	0.000	0.000	0.000	0.000
124	A	195	ALA	0	0.020	0.021	39.261	0.000	0.000	0.000	0.000	0.000	0.000
125	A	196	PHE	0	0.054	0.011	32.642	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	197	ARG	1	0.774	0.880	36.145	-0.028	-0.028	0.000	0.000	0.000	0.000
127	A	198	ASP	-1	-0.817	-0.902	37.602	0.026	0.026	0.000	0.000	0.000	0.000
128	A	199	LEU	0	-0.046	-0.015	35.414	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	200	VAL	0	0.035	0.017	33.015	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	201	ILE	0	0.003	0.003	35.716	0.001	0.001	0.000	0.000	0.000	0.000
131	A	202	LYS	1	0.914	0.954	38.960	-0.018	-0.018	0.000	0.000	0.000	0.000
132	A	203	HIS	0	-0.089	-0.047	35.066	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	204	GLY	0	0.015	0.015	36.472	0.001	0.001	0.000	0.000	0.000	0.000
134	A	205	ALA	0	0.004	-0.006	34.043	0.002	0.002	0.000	0.000	0.000	0.000
135	A	206	ILE	0	0.011	0.003	35.529	0.004	0.004	0.000	0.000	0.000	0.000
136	A	207	ASP	-1	-0.837	-0.919	37.930	0.039	0.039	0.000	0.000	0.000	0.000
137	A	208	PRO	0	-0.028	-0.020	33.404	0.003	0.003	0.000	0.000	0.000	0.000
138	A	209	LEU	0	0.003	-0.002	31.604	0.006	0.006	0.000	0.000	0.000	0.000
139	A	210	LEU	0	-0.010	-0.012	34.621	0.004	0.004	0.000	0.000	0.000	0.000
140	A	211	ALA	0	-0.027	-0.008	36.093	0.001	0.001	0.000	0.000	0.000	0.000
141	A	212	LEU	0	-0.035	-0.005	30.375	0.002	0.002	0.000	0.000	0.000	0.000
142	A	213	LEU	0	-0.002	-0.002	34.180	0.005	0.005	0.000	0.000	0.000	0.000
143	A	214	ALA	0	-0.041	-0.001	36.704	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	215	VAL	0	0.013	0.011	35.850	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	216	PRO	0	0.023	-0.005	39.229	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	217	ASP	-1	-0.836	-0.910	40.253	0.069	0.069	0.000	0.000	0.000	0.000
147	A	218	LEU	0	0.025	0.019	37.432	0.004	0.004	0.000	0.000	0.000	0.000
148	A	219	SER	0	-0.030	-0.036	35.939	0.006	0.006	0.000	0.000	0.000	0.000
149	A	220	THR	0	-0.110	-0.051	35.312	0.005	0.005	0.000	0.000	0.000	0.000
150	A	221	LEU	0	-0.015	0.007	32.146	0.006	0.006	0.000	0.000	0.000	0.000
151	A	222	ALA	0	0.010	0.007	27.400	0.003	0.003	0.000	0.000	0.000	0.000
152	A	223	CYS	0	0.004	-0.007	29.326	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	224	GLY	0	0.033	0.009	26.426	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	225	TYR	0	0.024	0.019	26.134	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	226	LEU	0	0.016	0.012	28.104	-0.008	-0.008	0.000	0.000	0.000	0.000
156	A	227	ARG	1	0.777	0.876	29.575	-0.128	-0.128	0.000	0.000	0.000	0.000
157	A	228	ASN	0	-0.022	-0.019	25.003	-0.015	-0.015	0.000	0.000	0.000	0.000
158	A	229	LEU	0	-0.003	-0.003	29.304	-0.008	-0.008	0.000	0.000	0.000	0.000
159	A	230	THR	0	-0.037	-0.028	31.972	-0.009	-0.009	0.000	0.000	0.000	0.000
160	A	231	TRP	0	0.013	0.028	28.778	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	232	THR	0	-0.011	-0.017	29.975	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	233	LEU	0	-0.011	-0.008	32.776	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	234	SER	0	-0.037	-0.025	35.293	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	235	ASN	0	-0.012	-0.031	32.356	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	236	LEU	0	-0.042	-0.018	35.577	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	237	CYS	0	-0.071	-0.030	38.185	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	238	ARG	1	0.952	1.001	35.494	-0.055	-0.055	0.000	0.000	0.000	0.000
168	A	239	ASN	0	-0.009	0.002	37.896	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	240	LYS	1	0.848	0.896	42.181	-0.027	-0.027	0.000	0.000	0.000	0.000
170	A	241	ASN	0	-0.052	0.001	44.888	0.000	0.000	0.000	0.000	0.000	0.000
171	A	242	PRO	0	0.049	0.027	44.945	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	243	ALA	0	0.024	0.006	45.322	0.001	0.001	0.000	0.000	0.000	0.000
173	A	244	PRO	0	0.043	0.033	42.701	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	245	PRO	0	0.020	0.020	43.658	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	246	LEU	0	0.016	-0.003	46.535	0.002	0.002	0.000	0.000	0.000	0.000
176	A	247	ASP	-1	-0.888	-0.945	46.742	0.026	0.026	0.000	0.000	0.000	0.000
177	A	248	ALA	0	0.056	0.031	42.766	0.001	0.001	0.000	0.000	0.000	0.000
178	A	249	VAL	0	-0.016	-0.012	44.092	0.003	0.003	0.000	0.000	0.000	0.000
179	A	250	GLU	-1	-0.871	-0.936	45.876	0.031	0.031	0.000	0.000	0.000	0.000
180	A	251	GLN	0	-0.072	-0.020	42.452	0.001	0.001	0.000	0.000	0.000	0.000
181	A	252	ILE	0	0.016	0.002	39.939	0.002	0.002	0.000	0.000	0.000	0.000
182	A	253	LEU	0	0.003	0.001	42.954	0.003	0.003	0.000	0.000	0.000	0.000
183	A	254	PRO	0	-0.034	-0.018	45.556	0.001	0.001	0.000	0.000	0.000	0.000
184	A	255	THR	0	0.034	0.018	39.302	0.002	0.002	0.000	0.000	0.000	0.000
185	A	256	LEU	0	0.003	0.008	40.646	0.003	0.003	0.000	0.000	0.000	0.000
186	A	257	VAL	0	0.017	0.005	42.603	0.001	0.001	0.000	0.000	0.000	0.000
187	A	258	ARG	1	0.830	0.925	40.500	-0.059	-0.059	0.000	0.000	0.000	0.000
188	A	259	LEU	0	-0.007	0.004	37.288	0.002	0.002	0.000	0.000	0.000	0.000
189	A	260	LEU	0	0.005	0.007	40.906	0.002	0.002	0.000	0.000	0.000	0.000
190	A	261	HIS	0	-0.074	-0.050	43.479	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	262	HIS	0	0.024	0.025	36.384	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	263	ASN	0	0.018	-0.009	38.305	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	264	ASP	-1	-0.810	-0.879	33.988	0.106	0.106	0.000	0.000	0.000	0.000
194	A	265	PRO	0	0.062	0.013	35.880	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	266	GLU	-1	-0.869	-0.936	30.471	0.119	0.119	0.000	0.000	0.000	0.000
196	A	267	VAL	0	-0.008	0.005	34.361	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	268	LEU	0	0.006	0.019	36.231	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	269	ALA	0	0.013	0.013	36.751	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	270	ASP	-1	-0.828	-0.929	33.650	0.078	0.078	0.000	0.000	0.000	0.000
200	A	271	SER	0	-0.049	-0.045	37.315	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	272	CYS	0	-0.031	-0.021	40.231	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	273	TRP	0	-0.022	-0.003	37.697	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	274	ALA	0	0.018	0.024	39.750	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	275	ILE	0	0.006	0.002	41.397	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	276	SER	0	-0.059	-0.032	43.111	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	277	TYR	0	-0.010	-0.020	37.714	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	278	LEU	0	-0.017	-0.011	44.353	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	279	THR	0	-0.019	-0.031	46.780	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	280	ASP	-1	-0.825	-0.886	47.226	0.027	0.027	0.000	0.000	0.000	0.000
210	A	281	GLY	0	-0.018	-0.026	49.203	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	282	PRO	0	0.001	0.007	51.861	0.000	0.000	0.000	0.000	0.000	0.000
212	A	283	ASN	0	0.124	0.055	54.751	0.002	0.002	0.000	0.000	0.000	0.000
213	A	284	GLU	-1	-0.885	-0.947	55.954	0.020	0.020	0.000	0.000	0.000	0.000
214	A	285	ARG	1	0.814	0.890	47.578	-0.025	-0.025	0.000	0.000	0.000	0.000
215	A	286	ILE	0	0.048	0.035	52.009	0.002	0.002	0.000	0.000	0.000	0.000
216	A	287	GLU	-1	-0.891	-0.931	53.632	0.026	0.026	0.000	0.000	0.000	0.000
217	A	288	MET	0	-0.073	-0.029	50.405	0.001	0.001	0.000	0.000	0.000	0.000
218	A	289	VAL	0	0.015	0.012	48.804	0.001	0.001	0.000	0.000	0.000	0.000
219	A	290	VAL	0	0.018	0.006	51.273	0.001	0.001	0.000	0.000	0.000	0.000
220	A	291	LYS	1	0.956	0.982	54.450	-0.025	-0.025	0.000	0.000	0.000	0.000
221	A	292	LYS	1	0.778	0.879	49.875	-0.033	-0.033	0.000	0.000	0.000	0.000
222	A	293	GLY	0	-0.001	0.006	52.315	0.001	0.001	0.000	0.000	0.000	0.000
223	A	294	VAL	0	0.002	-0.005	48.417	0.001	0.001	0.000	0.000	0.000	0.000
224	A	295	VAL	0	0.036	0.028	50.885	0.001	0.001	0.000	0.000	0.000	0.000
225	A	296	PRO	0	0.035	0.005	52.760	0.001	0.001	0.000	0.000	0.000	0.000
226	A	297	GLN	0	-0.017	-0.006	45.781	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	298	LEU	0	0.000	-0.009	47.042	0.002	0.002	0.000	0.000	0.000	0.000
228	A	299	VAL	0	0.020	0.011	49.373	0.001	0.001	0.000	0.000	0.000	0.000
229	A	300	LYS	1	0.919	0.964	48.311	-0.048	-0.048	0.000	0.000	0.000	0.000
230	A	301	LEU	0	-0.023	-0.015	43.852	0.001	0.001	0.000	0.000	0.000	0.000
231	A	302	LEU	0	-0.028	-0.001	46.668	0.001	0.001	0.000	0.000	0.000	0.000
232	A	303	GLY	0	-0.002	-0.002	49.052	0.000	0.000	0.000	0.000	0.000	0.000
233	A	304	ALA	0	-0.052	-0.009	44.264	0.001	0.001	0.000	0.000	0.000	0.000
234	A	305	THR	0	-0.044	-0.038	43.530	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	306	GLU	-1	-0.853	-0.922	39.458	0.066	0.066	0.000	0.000	0.000	0.000
236	A	307	LEU	0	0.055	0.020	40.474	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	308	PRO	0	-0.039	-0.032	36.868	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	309	ILE	0	0.026	0.032	39.259	0.000	0.000	0.000	0.000	0.000	0.000
239	A	310	VAL	0	0.017	0.013	41.690	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	311	THR	0	-0.061	-0.046	41.801	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	312	PRO	0	-0.001	0.008	40.583	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	313	ALA	0	0.044	0.025	43.583	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	314	LEU	0	-0.002	-0.009	46.369	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	315	ARG	1	0.830	0.901	44.148	-0.040	-0.040	0.000	0.000	0.000	0.000
245	A	316	ALA	0	0.001	0.000	46.718	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	317	ILE	0	-0.014	-0.010	48.481	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	318	GLY	0	0.036	0.012	51.150	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	319	ASN	0	-0.031	-0.031	47.738	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	320	ILE	0	-0.024	0.002	51.359	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	321	VAL	0	-0.032	-0.011	54.215	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	322	THR	0	-0.095	-0.049	54.564	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	323	GLY	0	0.006	0.009	57.145	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	324	THR	0	-0.013	-0.011	58.522	0.000	0.000	0.000	0.000	0.000	0.000
254	A	325	ASP	-1	-0.812	-0.909	61.504	0.019	0.019	0.000	0.000	0.000	0.000
255	A	326	GLU	-1	-0.883	-0.952	63.529	0.020	0.020	0.000	0.000	0.000	0.000
256	A	327	GLN	0	-0.057	-0.047	57.848	0.001	0.001	0.000	0.000	0.000	0.000
257	A	328	THR	0	0.068	0.027	58.798	0.002	0.002	0.000	0.000	0.000	0.000
258	A	329	GLN	0	-0.036	-0.020	60.243	0.000	0.000	0.000	0.000	0.000	0.000
259	A	330	LYS	1	0.861	0.938	58.343	-0.024	-0.024	0.000	0.000	0.000	0.000
260	A	331	VAL	0	0.019	0.013	55.348	0.001	0.001	0.000	0.000	0.000	0.000
261	A	332	ILE	0	-0.028	-0.017	57.731	0.001	0.001	0.000	0.000	0.000	0.000
262	A	333	ASP	-1	-0.851	-0.924	60.838	0.025	0.025	0.000	0.000	0.000	0.000
263	A	334	ALA	0	-0.064	-0.022	56.166	0.000	0.000	0.000	0.000	0.000	0.000
264	A	335	GLY	0	0.024	0.012	57.259	0.001	0.001	0.000	0.000	0.000	0.000
265	A	336	ALA	0	-0.004	-0.006	55.603	0.001	0.001	0.000	0.000	0.000	0.000
266	A	337	LEU	0	0.009	-0.001	56.543	0.001	0.001	0.000	0.000	0.000	0.000
267	A	338	ALA	0	0.029	0.015	58.313	0.000	0.000	0.000	0.000	0.000	0.000
268	A	339	VAL	0	0.009	0.010	52.063	0.000	0.000	0.000	0.000	0.000	0.000
269	A	340	PHE	0	0.030	0.006	54.448	0.001	0.001	0.000	0.000	0.000	0.000
270	A	341	PRO	0	0.004	0.023	56.656	0.000	0.000	0.000	0.000	0.000	0.000
271	A	342	SER	0	-0.046	-0.010	52.920	0.001	0.001	0.000	0.000	0.000	0.000
272	A	343	LEU	0	0.007	-0.006	50.351	0.001	0.001	0.000	0.000	0.000	0.000
273	A	344	LEU	0	-0.003	-0.014	52.779	0.000	0.000	0.000	0.000	0.000	0.000
274	A	345	THR	0	-0.039	-0.027	54.639	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	346	ASN	0	0.013	0.015	47.912	0.002	0.002	0.000	0.000	0.000	0.000
276	A	347	PRO	0	0.019	0.008	47.231	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	348	LYS	1	0.895	0.961	41.341	-0.050	-0.050	0.000	0.000	0.000	0.000
278	A	349	THR	0	0.081	0.023	46.718	0.000	0.000	0.000	0.000	0.000	0.000
279	A	350	ASN	0	0.002	0.001	43.484	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	351	ILE	0	0.005	0.024	45.043	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	352	GLN	0	0.030	0.014	48.488	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	353	LYS	1	0.849	0.926	47.327	-0.034	-0.034	0.000	0.000	0.000	0.000
283	A	354	GLU	-1	-0.789	-0.876	47.036	0.036	0.036	0.000	0.000	0.000	0.000
284	A	355	ALA	0	0.023	0.028	51.169	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	356	THR	0	0.019	-0.011	53.391	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	357	TRP	0	-0.023	0.012	50.864	0.000	0.000	0.000	0.000	0.000	0.000
287	A	358	THR	0	-0.003	-0.004	53.192	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	359	MET	0	-0.027	-0.011	55.754	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	360	SER	0	-0.044	-0.027	58.139	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	361	ASN	0	0.011	0.012	56.116	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	362	ILE	0	-0.002	0.005	58.160	0.000	0.000	0.000	0.000	0.000	0.000
292	A	363	THR	0	-0.093	-0.071	61.675	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	364	ALA	0	-0.028	-0.001	62.832	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	365	GLY	0	0.027	0.030	64.760	0.000	0.000	0.000	0.000	0.000	0.000
295	A	366	ARG	1	0.810	0.892	65.798	-0.020	-0.020	0.000	0.000	0.000	0.000
296	A	367	GLN	0	0.011	-0.008	68.821	0.000	0.000	0.000	0.000	0.000	0.000
297	A	368	ASP	-1	-0.854	-0.928	68.847	0.019	0.019	0.000	0.000	0.000	0.000
298	A	369	GLN	0	-0.021	-0.024	64.437	0.000	0.000	0.000	0.000	0.000	0.000
299	A	370	ILE	0	0.028	0.018	66.207	0.001	0.001	0.000	0.000	0.000	0.000
300	A	371	GLN	0	0.008	0.003	67.980	0.000	0.000	0.000	0.000	0.000	0.000
301	A	372	GLN	0	0.011	0.018	65.215	0.000	0.000	0.000	0.000	0.000	0.000
302	A	373	VAL	0	0.012	0.015	63.144	0.001	0.001	0.000	0.000	0.000	0.000
303	A	374	VAL	0	-0.015	-0.005	65.254	0.000	0.000	0.000	0.000	0.000	0.000
304	A	375	ASN	0	-0.030	-0.020	67.902	0.000	0.000	0.000	0.000	0.000	0.000
305	A	376	HIS	0	-0.076	-0.042	62.146	0.001	0.001	0.000	0.000	0.000	0.000
306	A	377	GLY	0	-0.001	0.010	64.026	0.001	0.001	0.000	0.000	0.000	0.000
307	A	378	LEU	0	-0.008	-0.020	60.352	0.000	0.000	0.000	0.000	0.000	0.000
308	A	379	VAL	0	0.040	0.032	63.485	0.000	0.000	0.000	0.000	0.000	0.000
309	A	380	PRO	0	0.028	-0.001	65.497	0.000	0.000	0.000	0.000	0.000	0.000
310	A	381	PHE	0	-0.007	-0.001	59.253	0.000	0.000	0.000	0.000	0.000	0.000
311	A	382	LEU	0	-0.012	-0.003	60.669	0.000	0.000	0.000	0.000	0.000	0.000
312	A	383	VAL	0	0.032	0.016	62.661	0.000	0.000	0.000	0.000	0.000	0.000
313	A	384	GLY	0	0.002	0.023	61.704	0.000	0.000	0.000	0.000	0.000	0.000
314	A	385	VAL	0	-0.013	-0.009	56.980	0.000	0.000	0.000	0.000	0.000	0.000
315	A	386	LEU	0	-0.027	-0.011	59.474	0.000	0.000	0.000	0.000	0.000	0.000
316	A	387	SER	0	-0.018	-0.019	62.133	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	388	LYS	1	0.870	0.933	56.459	-0.025	-0.025	0.000	0.000	0.000	0.000
318	A	389	ALA	0	0.049	0.027	55.379	0.001	0.001	0.000	0.000	0.000	0.000
319	A	390	ASP	-1	-0.866	-0.907	51.713	0.027	0.027	0.000	0.000	0.000	0.000
320	A	391	PHE	0	0.049	0.011	53.718	0.000	0.000	0.000	0.000	0.000	0.000
321	A	392	LYS	1	0.916	0.955	48.508	-0.025	-0.025	0.000	0.000	0.000	0.000
322	A	393	THR	0	0.010	-0.023	52.666	0.000	0.000	0.000	0.000	0.000	0.000
323	A	394	GLN	0	-0.021	-0.004	54.995	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	395	LYS	1	0.814	0.893	56.457	-0.019	-0.019	0.000	0.000	0.000	0.000
325	A	396	GLU	-1	-0.880	-0.951	54.592	0.022	0.022	0.000	0.000	0.000	0.000
326	A	397	ALA	0	0.017	0.006	57.898	0.000	0.000	0.000	0.000	0.000	0.000
327	A	398	ALA	0	-0.009	-0.006	60.503	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	399	TRP	0	0.028	0.007	58.837	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	400	ALA	0	0.013	0.012	60.854	0.000	0.000	0.000	0.000	0.000	0.000
330	A	401	ILE	0	-0.005	0.012	62.749	0.000	0.000	0.000	0.000	0.000	0.000
331	A	402	THR	0	0.026	-0.006	65.763	0.000	0.000	0.000	0.000	0.000	0.000
332	A	403	ASN	0	-0.039	-0.016	62.354	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	404	TYR	0	-0.006	-0.021	66.473	0.000	0.000	0.000	0.000	0.000	0.000
334	A	405	THR	0	-0.060	-0.060	68.233	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	406	SER	0	-0.041	-0.023	69.392	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	407	GLY	0	0.025	0.021	70.241	0.000	0.000	0.000	0.000	0.000	0.000
337	A	408	GLY	0	0.008	0.016	71.408	0.000	0.000	0.000	0.000	0.000	0.000
338	A	409	THR	0	-0.018	-0.012	72.864	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	410	VAL	0	0.043	0.000	76.023	0.000	0.000	0.000	0.000	0.000	0.000
340	A	411	GLU	-1	-0.942	-0.962	77.410	0.015	0.015	0.000	0.000	0.000	0.000
341	A	412	GLN	0	0.017	0.002	72.135	0.000	0.000	0.000	0.000	0.000	0.000
342	A	413	ILE	0	0.021	0.021	73.389	0.000	0.000	0.000	0.000	0.000	0.000
343	A	414	VAL	0	-0.008	-0.008	74.713	0.000	0.000	0.000	0.000	0.000	0.000
344	A	415	TYR	0	0.014	0.004	69.874	0.000	0.000	0.000	0.000	0.000	0.000
345	A	416	LEU	0	0.010	0.011	68.339	0.000	0.000	0.000	0.000	0.000	0.000
346	A	417	VAL	0	0.008	-0.005	71.743	0.000	0.000	0.000	0.000	0.000	0.000
347	A	418	HIS	0	0.002	0.002	74.339	0.000	0.000	0.000	0.000	0.000	0.000
348	A	419	CYS	0	-0.112	-0.043	69.632	0.000	0.000	0.000	0.000	0.000	0.000
349	A	420	GLY	0	0.024	0.016	70.171	0.001	0.001	0.000	0.000	0.000	0.000
350	A	421	ILE	0	-0.021	-0.012	66.350	0.000	0.000	0.000	0.000	0.000	0.000
351	A	422	ILE	0	0.011	-0.004	69.536	0.000	0.000	0.000	0.000	0.000	0.000
352	A	423	GLU	-1	-0.871	-0.926	69.870	0.015	0.015	0.000	0.000	0.000	0.000
353	A	424	PRO	0	-0.023	-0.021	65.557	0.000	0.000	0.000	0.000	0.000	0.000
354	A	425	LEU	0	-0.017	-0.002	66.342	0.000	0.000	0.000	0.000	0.000	0.000
355	A	426	MET	0	0.029	0.023	68.047	0.000	0.000	0.000	0.000	0.000	0.000
356	A	427	ASN	0	-0.020	-0.017	66.480	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	428	LEU	0	-0.019	-0.004	61.372	0.000	0.000	0.000	0.000	0.000	0.000
358	A	429	LEU	0	-0.022	-0.005	64.957	0.000	0.000	0.000	0.000	0.000	0.000
359	A	430	SER	0	-0.030	-0.016	65.959	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	431	ALA	0	-0.040	-0.004	61.254	0.000	0.000	0.000	0.000	0.000	0.000
361	A	432	LYS	1	0.941	0.960	60.549	-0.012	-0.012	0.000	0.000	0.000	0.000
362	A	433	ASP	-1	-0.771	-0.888	58.039	0.017	0.017	0.000	0.000	0.000	0.000
363	A	434	THR	0	0.045	0.013	60.902	0.000	0.000	0.000	0.000	0.000	0.000
364	A	435	LYS	1	0.854	0.942	59.838	-0.014	-0.014	0.000	0.000	0.000	0.000
365	A	436	ILE	0	0.060	0.021	60.328	0.000	0.000	0.000	0.000	0.000	0.000
366	A	437	ILE	0	0.009	0.019	62.744	0.000	0.000	0.000	0.000	0.000	0.000
367	A	438	GLN	0	-0.003	-0.012	65.043	0.000	0.000	0.000	0.000	0.000	0.000
368	A	439	VAL	0	0.024	0.034	62.725	0.000	0.000	0.000	0.000	0.000	0.000
369	A	440	ILE	0	0.022	0.020	64.653	0.000	0.000	0.000	0.000	0.000	0.000
370	A	441	LEU	0	-0.015	-0.016	67.890	0.000	0.000	0.000	0.000	0.000	0.000
371	A	442	ASP	-1	-0.896	-0.941	68.936	0.012	0.012	0.000	0.000	0.000	0.000
372	A	443	ALA	0	-0.024	-0.009	68.708	0.000	0.000	0.000	0.000	0.000	0.000
373	A	444	ILE	0	-0.020	-0.017	70.784	0.000	0.000	0.000	0.000	0.000	0.000
374	A	445	SER	0	0.046	0.027	73.747	0.000	0.000	0.000	0.000	0.000	0.000
375	A	446	ASN	0	-0.024	-0.009	71.278	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	447	ILE	0	-0.017	-0.010	71.906	0.000	0.000	0.000	0.000	0.000	0.000
377	A	448	PHE	0	0.019	0.000	76.039	0.000	0.000	0.000	0.000	0.000	0.000
378	A	449	GLN	0	-0.012	0.003	76.369	0.000	0.000	0.000	0.000	0.000	0.000
379	A	450	ALA	0	-0.064	-0.027	77.882	0.000	0.000	0.000	0.000	0.000	0.000
380	A	451	ALA	0	0.038	0.013	79.925	0.000	0.000	0.000	0.000	0.000	0.000
381	A	452	GLU	-1	-0.807	-0.892	82.058	0.010	0.010	0.000	0.000	0.000	0.000
382	A	453	LYS	1	0.827	0.919	80.258	-0.012	-0.012	0.000	0.000	0.000	0.000
383	A	454	LEU	0	-0.031	-0.013	82.291	0.000	0.000	0.000	0.000	0.000	0.000
384	A	455	GLY	0	-0.016	0.012	85.977	0.000	0.000	0.000	0.000	0.000	0.000
385	A	456	GLU	-1	-0.916	-0.974	84.177	0.011	0.011	0.000	0.000	0.000	0.000
386	A	457	THR	0	-0.023	-0.022	83.282	0.000	0.000	0.000	0.000	0.000	0.000
387	A	458	GLU	-1	-0.831	-0.903	83.593	0.009	0.009	0.000	0.000	0.000	0.000
388	A	459	LYS	1	0.866	0.926	83.537	-0.010	-0.010	0.000	0.000	0.000	0.000
389	A	460	LEU	0	-0.013	0.008	76.982	0.000	0.000	0.000	0.000	0.000	0.000
390	A	461	SER	0	0.001	-0.016	79.740	0.000	0.000	0.000	0.000	0.000	0.000
391	A	462	ILE	0	0.053	0.034	81.131	0.000	0.000	0.000	0.000	0.000	0.000
392	A	463	MET	0	0.001	0.015	76.989	0.000	0.000	0.000	0.000	0.000	0.000
393	A	464	ILE	0	-0.016	-0.015	75.855	0.000	0.000	0.000	0.000	0.000	0.000
394	A	465	GLU	-1	-0.940	-0.983	77.012	0.010	0.010	0.000	0.000	0.000	0.000
395	A	466	GLU	-1	-0.958	-0.976	78.917	0.012	0.012	0.000	0.000	0.000	0.000
396	A	467	CYS	0	-0.111	-0.041	73.485	0.000	0.000	0.000	0.000	0.000	0.000
397	A	468	GLY	0	0.027	0.016	73.686	0.000	0.000	0.000	0.000	0.000	0.000
398	A	469	GLY	0	-0.006	-0.025	73.657	0.000	0.000	0.000	0.000	0.000	0.000
399	A	470	LEU	0	0.038	0.019	74.704	0.000	0.000	0.000	0.000	0.000	0.000
400	A	471	ASP	-1	-0.891	-0.951	75.429	0.010	0.010	0.000	0.000	0.000	0.000
401	A	472	LYS	1	0.815	0.913	69.668	-0.013	-0.013	0.000	0.000	0.000	0.000
402	A	473	ILE	0	0.008	-0.004	73.152	0.000	0.000	0.000	0.000	0.000	0.000
403	A	474	GLU	-1	-0.807	-0.893	74.934	0.008	0.008	0.000	0.000	0.000	0.000
404	A	475	ALA	0	-0.003	0.002	73.405	0.000	0.000	0.000	0.000	0.000	0.000
405	A	476	LEU	0	-0.055	-0.031	69.115	0.000	0.000	0.000	0.000	0.000	0.000
406	A	477	GLN	0	0.003	0.006	73.074	0.000	0.000	0.000	0.000	0.000	0.000
407	A	478	ARG	1	0.785	0.874	75.010	-0.008	-0.008	0.000	0.000	0.000	0.000
408	A	479	HIS	0	0.010	0.019	66.426	0.000	0.000	0.000	0.000	0.000	0.000
409	A	480	GLU	-1	-0.936	-0.971	66.313	0.008	0.008	0.000	0.000	0.000	0.000
410	A	481	ASN	0	-0.055	-0.036	66.228	0.000	0.000	0.000	0.000	0.000	0.000
411	A	482	GLU	-1	-0.827	-0.909	69.020	0.008	0.008	0.000	0.000	0.000	0.000
412	A	483	SER	0	0.029	0.019	69.313	0.000	0.000	0.000	0.000	0.000	0.000
413	A	484	VAL	0	-0.001	0.001	67.917	0.000	0.000	0.000	0.000	0.000	0.000
414	A	485	TYR	0	0.006	0.025	71.115	0.000	0.000	0.000	0.000	0.000	0.000
415	A	486	LYS	1	0.850	0.914	74.283	-0.007	-0.007	0.000	0.000	0.000	0.000
416	A	487	ALA	0	0.024	0.013	73.137	0.000	0.000	0.000	0.000	0.000	0.000
417	A	488	SER	0	-0.014	-0.025	74.061	0.000	0.000	0.000	0.000	0.000	0.000
418	A	489	LEU	0	-0.009	0.003	75.903	0.000	0.000	0.000	0.000	0.000	0.000
419	A	490	ASN	0	-0.023	-0.007	78.548	0.000	0.000	0.000	0.000	0.000	0.000
420	A	491	LEU	0	0.020	0.003	75.114	0.000	0.000	0.000	0.000	0.000	0.000
421	A	492	ILE	0	-0.016	0.001	78.958	0.000	0.000	0.000	0.000	0.000	0.000
422	A	493	GLU	-1	-0.934	-0.976	81.590	0.007	0.007	0.000	0.000	0.000	0.000
423	A	494	LYS	1	0.795	0.907	82.252	-0.010	-0.010	0.000	0.000	0.000	0.000
424	A	495	TYR	0	-0.072	-0.064	80.234	0.000	0.000	0.000	0.000	0.000	0.000
425	A	496	PHE	0	-0.022	-0.004	78.989	0.000	0.000	0.000	0.000	0.000	0.000
426	A	497	SER	0	-0.035	0.001	84.188	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:72:GLY)