FMO DATABASE

FMODB ID: GNQJ1

Calculation Name: 5IOJ-A-Xray323

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5IOJ

Chain ID: A

ChEMBL ID:

UniProt ID: A0A077

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	493
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-9617696.308832
FMO2-HF: Nuclear repulsion	9432017.01605
FMO2-HF: Total energy	-185679.292782
FMO2-MP2: Total energy	-186225.697655

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:87:ACE )

Summations of interaction energy for fragment #1(A:87:ACE )

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.
7.523	-2.236	16.364	-3.435	-3.165	-0.008

Interaction energy analysis for fragmet #1(A:87:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.004 / q_NPA : -0.066

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	89	VAL	0	0.005	0.016	3.399	2.936	2.654	-0.022	0.883	-0.578	0.000
4	A	90	VAL	0	-0.037	-0.012	5.801	0.045	0.045	0.000	0.000	0.000	0.000
5	A	91	ILE	0	-0.028	-0.007	8.183	0.085	0.085	0.000	0.000	0.000	0.000
6	A	92	GLY	0	0.029	-0.004	11.795	0.041	0.041	0.000	0.000	0.000	0.000
7	A	93	PRO	0	-0.004	-0.023	14.437	-0.019	-0.019	0.000	0.000	0.000	0.000
8	A	94	GLY	0	-0.015	0.002	17.306	-0.005	-0.005	0.000	0.000	0.000	0.000
9	A	95	ASP	-1	-0.834	-0.895	13.317	-0.110	-0.110	0.000	0.000	0.000	0.000
10	A	96	ARG	1	0.896	0.944	16.665	0.100	0.100	0.000	0.000	0.000	0.000
11	A	97	PRO	0	0.045	0.020	14.387	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	98	GLU	-1	-0.767	-0.873	14.178	-0.380	-0.380	0.000	0.000	0.000	0.000
13	A	99	THR	0	0.005	-0.006	16.772	-0.022	-0.022	0.000	0.000	0.000	0.000
14	A	100	GLY	0	0.005	0.018	18.650	0.014	0.014	0.000	0.000	0.000	0.000
15	A	101	LEU	0	-0.020	-0.008	16.432	-0.039	-0.039	0.000	0.000	0.000	0.000
16	A	102	GLN	0	0.022	-0.008	9.033	0.080	0.080	0.000	0.000	0.000	0.000
17	A	103	GLY	0	0.003	-0.026	14.039	0.018	0.018	0.000	0.000	0.000	0.000
18	A	104	GLN	0	0.001	0.004	16.130	0.032	0.032	0.000	0.000	0.000	0.000
19	A	105	THR	0	-0.029	-0.013	19.342	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	106	THR	0	0.040	0.026	21.737	0.013	0.013	0.000	0.000	0.000	0.000
21	A	107	ILE	0	0.066	0.017	24.195	0.010	0.010	0.000	0.000	0.000	0.000
22	A	108	GLU	-1	-0.941	-0.958	25.590	-0.127	-0.127	0.000	0.000	0.000	0.000
23	A	109	ASP	-1	-0.804	-0.898	23.190	-0.145	-0.145	0.000	0.000	0.000	0.000
24	A	110	VAL	0	-0.040	-0.016	26.712	0.009	0.009	0.000	0.000	0.000	0.000
25	A	111	VAL	0	-0.050	-0.028	29.029	0.009	0.009	0.000	0.000	0.000	0.000
26	A	112	SER	0	-0.014	0.006	28.529	0.008	0.008	0.000	0.000	0.000	0.000
27	A	113	GLY	0	0.003	0.004	30.406	0.007	0.007	0.000	0.000	0.000	0.000
28	A	114	ARG	1	0.831	0.917	21.246	0.133	0.133	0.000	0.000	0.000	0.000
29	A	115	SER	0	-0.028	-0.038	24.889	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	116	LYS	1	0.958	0.976	25.657	0.072	0.072	0.000	0.000	0.000	0.000
31	A	117	LEU	0	-0.044	-0.011	25.403	0.008	0.008	0.000	0.000	0.000	0.000
32	A	118	PRO	0	-0.020	-0.017	21.556	-0.010	-0.010	0.000	0.000	0.000	0.000
33	A	119	TYR	0	-0.071	-0.051	17.856	0.002	0.002	0.000	0.000	0.000	0.000
34	A	120	HIS	0	-0.026	-0.014	15.536	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	121	ALA	0	0.031	0.020	11.535	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	122	GLY	0	0.036	0.024	10.501	-0.011	-0.011	0.000	0.000	0.000	0.000
37	A	123	VAL	0	-0.050	-0.016	11.466	0.068	0.068	0.000	0.000	0.000	0.000
38	A	124	ARG	1	0.911	0.936	14.528	-0.046	-0.046	0.000	0.000	0.000	0.000
39	A	125	LEU	0	-0.014	-0.012	18.252	0.004	0.004	0.000	0.000	0.000	0.000
40	A	126	VAL	0	-0.103	-0.052	20.982	0.007	0.007	0.000	0.000	0.000	0.000
41	A	127	GLY	0	0.066	0.019	23.368	0.001	0.001	0.000	0.000	0.000	0.000
42	A	128	ARG	1	0.924	0.965	25.042	0.040	0.040	0.000	0.000	0.000	0.000
43	A	129	THR	0	-0.025	0.000	27.284	0.002	0.002	0.000	0.000	0.000	0.000
44	A	130	ASP	-1	-0.782	-0.893	29.899	-0.029	-0.029	0.000	0.000	0.000	0.000
45	A	131	ILE	0	-0.097	-0.059	30.278	0.000	0.000	0.000	0.000	0.000	0.000
46	A	132	TRP	0	-0.019	-0.030	34.010	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	133	ASN	0	0.032	0.031	34.650	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	134	ARG	1	0.812	0.897	32.985	0.023	0.023	0.000	0.000	0.000	0.000
49	A	135	GLY	0	0.047	0.034	32.606	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	136	GLY	0	0.052	0.013	33.107	0.003	0.003	0.000	0.000	0.000	0.000
51	A	137	ASN	0	-0.031	0.001	29.451	0.008	0.008	0.000	0.000	0.000	0.000
52	A	138	LEU	0	0.011	-0.006	27.739	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	139	GLN	0	0.020	0.024	26.682	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	140	LEU	0	-0.032	-0.011	23.982	0.003	0.003	0.000	0.000	0.000	0.000
55	A	141	SER	0	-0.044	-0.022	27.018	0.002	0.002	0.000	0.000	0.000	0.000
56	A	142	TRP	0	0.025	-0.007	23.323	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	143	VAL	0	0.033	0.026	29.515	0.002	0.002	0.000	0.000	0.000	0.000
58	A	144	ASP	-1	-0.817	-0.877	31.086	0.027	0.027	0.000	0.000	0.000	0.000
59	A	145	GLN	0	-0.005	-0.008	29.554	0.003	0.003	0.000	0.000	0.000	0.000
60	A	242	CYS	0	0.014	0.027	31.004	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	147	ALA	0	0.031	0.018	28.480	0.002	0.002	0.000	0.000	0.000	0.000
62	A	148	TYR	0	-0.031	-0.035	30.323	0.000	0.000	0.000	0.000	0.000	0.000
63	A	149	VAL	0	0.042	0.017	29.005	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	150	SER	0	-0.022	-0.017	31.194	0.000	0.000	0.000	0.000	0.000	0.000
65	A	151	THR	0	0.010	0.009	32.357	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	152	PHE	0	-0.026	-0.022	30.926	0.001	0.001	0.000	0.000	0.000	0.000
67	A	153	LYS	1	0.858	0.955	35.352	0.027	0.027	0.000	0.000	0.000	0.000
68	A	154	GLN	0	0.004	-0.024	36.839	0.001	0.001	0.000	0.000	0.000	0.000
69	A	155	ALA	0	-0.012	0.006	38.672	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	156	GLY	0	0.050	0.031	38.625	0.000	0.000	0.000	0.000	0.000	0.000
71	A	157	PRO	0	0.017	0.022	35.543	0.003	0.003	0.000	0.000	0.000	0.000
72	A	158	ILE	0	0.066	0.062	37.578	0.003	0.003	0.000	0.000	0.000	0.000
73	A	159	THR	0	-0.038	-0.020	40.686	0.002	0.002	0.000	0.000	0.000	0.000
74	A	160	ALA	0	0.005	0.009	43.186	0.001	0.001	0.000	0.000	0.000	0.000
75	A	161	ASN	0	0.109	0.038	42.045	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	162	SER	0	-0.047	-0.053	45.442	0.000	0.000	0.000	0.000	0.000	0.000
77	A	163	ARG	1	0.906	0.956	47.974	0.023	0.023	0.000	0.000	0.000	0.000
78	A	164	SER	0	0.008	-0.010	44.023	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	165	ALA	0	0.045	0.025	45.381	0.000	0.000	0.000	0.000	0.000	0.000
80	A	166	LEU	0	-0.042	-0.034	46.630	0.001	0.001	0.000	0.000	0.000	0.000
81	A	167	PHE	0	-0.014	-0.007	41.628	0.000	0.000	0.000	0.000	0.000	0.000
82	A	168	LEU	0	0.017	0.023	41.434	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	169	ARG	1	0.965	0.992	43.604	0.023	0.023	0.000	0.000	0.000	0.000
84	A	170	GLU	-1	-0.940	-0.945	42.743	-0.014	-0.014	0.000	0.000	0.000	0.000
85	A	171	PRO	0	0.004	-0.012	38.820	0.000	0.000	0.000	0.000	0.000	0.000
86	A	172	ALA	0	0.052	0.014	38.678	0.000	0.000	0.000	0.000	0.000	0.000
87	A	173	GLY	0	0.053	0.015	38.177	0.002	0.002	0.000	0.000	0.000	0.000
88	A	174	VAL	0	-0.039	-0.009	34.726	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	175	ALA	0	-0.009	0.012	34.062	0.002	0.002	0.000	0.000	0.000	0.000
90	A	176	VAL	0	-0.034	-0.016	34.192	0.001	0.001	0.000	0.000	0.000	0.000
91	A	177	ILE	0	0.005	-0.006	30.396	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	178	ASP	-1	-0.814	-0.879	32.842	0.015	0.015	0.000	0.000	0.000	0.000
93	A	179	VAL	0	0.009	-0.002	27.323	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	180	ARG	1	0.823	0.863	29.840	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	181	ASP	-1	-0.856	-0.918	30.823	0.023	0.023	0.000	0.000	0.000	0.000
96	A	182	PRO	0	-0.014	-0.014	25.727	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	183	ARG	1	0.942	0.975	26.960	-0.024	-0.024	0.000	0.000	0.000	0.000
98	A	184	ALA	0	-0.054	-0.028	28.423	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	185	PRO	0	-0.017	0.019	27.937	0.001	0.001	0.000	0.000	0.000	0.000
100	A	186	LYS	1	0.990	0.983	31.006	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	187	PRO	0	0.011	0.023	34.294	0.002	0.002	0.000	0.000	0.000	0.000
102	A	188	VAL	0	-0.092	-0.045	35.914	0.001	0.001	0.000	0.000	0.000	0.000
103	A	189	ARG	1	0.927	0.959	38.567	0.000	0.000	0.000	0.000	0.000	0.000
104	A	190	LEU	0	0.021	0.022	38.433	0.000	0.000	0.000	0.000	0.000	0.000
105	A	191	LEU	0	-0.065	-0.026	38.307	0.001	0.001	0.000	0.000	0.000	0.000
106	A	192	ARG	1	0.867	0.908	40.559	0.014	0.014	0.000	0.000	0.000	0.000
107	A	193	ASP	-1	-0.806	-0.844	42.976	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	194	ARG	1	0.922	0.955	43.586	0.007	0.007	0.000	0.000	0.000	0.000
109	A	195	GLY	0	-0.009	-0.005	41.401	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	196	SER	0	-0.030	-0.030	38.782	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	197	ILE	0	-0.040	-0.016	38.962	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	198	ASP	-1	-0.820	-0.930	38.400	-0.031	-0.031	0.000	0.000	0.000	0.000
113	A	199	ALA	0	0.020	0.011	35.342	0.000	0.000	0.000	0.000	0.000	0.000
114	A	200	VAL	0	0.007	0.016	32.443	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	201	GLU	-1	-0.782	-0.868	28.330	-0.047	-0.047	0.000	0.000	0.000	0.000
116	A	202	THR	0	-0.042	-0.026	31.040	0.003	0.003	0.000	0.000	0.000	0.000
117	A	203	MET	0	-0.047	-0.031	30.919	0.002	0.002	0.000	0.000	0.000	0.000
118	A	204	HIS	0	0.054	0.063	28.381	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	205	ALA	0	0.004	-0.013	30.965	0.000	0.000	0.000	0.000	0.000	0.000
120	A	206	ILE	0	-0.016	0.010	30.847	0.002	0.002	0.000	0.000	0.000	0.000
121	A	207	ALA	0	-0.016	-0.013	31.877	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	208	ALA	0	0.023	0.011	32.909	0.003	0.003	0.000	0.000	0.000	0.000
123	A	209	PRO	0	0.003	-0.017	35.386	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	210	GLY	0	-0.007	0.009	38.242	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	211	ARG	1	0.794	0.876	38.392	-0.015	-0.015	0.000	0.000	0.000	0.000
126	A	212	LYS	1	0.873	0.928	35.625	-0.023	-0.023	0.000	0.000	0.000	0.000
127	A	213	VAL	0	-0.006	0.019	36.222	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	214	LEU	0	0.006	0.014	34.083	0.001	0.001	0.000	0.000	0.000	0.000
129	A	215	VAL	0	-0.032	-0.018	35.608	0.000	0.000	0.000	0.000	0.000	0.000
130	A	216	ALA	0	0.029	0.007	35.609	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	217	GLY	0	0.002	0.000	36.941	0.001	0.001	0.000	0.000	0.000	0.000
132	A	218	ALA	0	0.021	0.014	38.036	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	219	TYR	0	0.034	0.022	32.007	0.000	0.000	0.000	0.000	0.000	0.000
134	A	220	SER	0	-0.043	-0.068	37.850	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	221	GLY	0	-0.040	-0.008	40.713	0.000	0.000	0.000	0.000	0.000	0.000
136	A	222	GLY	0	-0.027	-0.023	42.898	0.000	0.000	0.000	0.000	0.000	0.000
137	A	223	ILE	0	-0.030	0.000	42.056	0.000	0.000	0.000	0.000	0.000	0.000
138	A	224	ALA	0	0.004	-0.011	45.860	0.001	0.001	0.000	0.000	0.000	0.000
139	A	225	GLY	0	0.001	-0.004	49.093	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	226	ARG	1	0.843	0.933	44.405	0.024	0.024	0.000	0.000	0.000	0.000
141	A	227	GLY	0	0.077	0.045	51.364	0.001	0.001	0.000	0.000	0.000	0.000
142	A	228	GLU	-1	-0.914	-0.969	50.953	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	229	GLU	-1	-0.886	-0.951	50.203	-0.013	-0.013	0.000	0.000	0.000	0.000
144	A	230	ASP	-1	-0.839	-0.878	47.236	-0.019	-0.019	0.000	0.000	0.000	0.000
145	A	231	ALA	0	0.016	0.007	46.589	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	232	ALA	0	0.007	0.010	42.471	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	233	TRP	0	-0.051	-0.025	43.949	0.002	0.002	0.000	0.000	0.000	0.000
148	A	234	LEU	0	0.009	0.005	38.255	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	235	SER	0	-0.023	-0.013	41.206	0.001	0.001	0.000	0.000	0.000	0.000
150	A	236	ILE	0	-0.011	-0.001	40.438	0.000	0.000	0.000	0.000	0.000	0.000
151	A	237	TYR	0	-0.040	-0.079	39.591	0.000	0.000	0.000	0.000	0.000	0.000
152	A	238	ASP	-1	-0.855	-0.934	40.170	0.012	0.012	0.000	0.000	0.000	0.000
153	A	239	ALA	0	-0.023	-0.031	37.125	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	240	SER	0	-0.031	-0.014	38.291	0.002	0.002	0.000	0.000	0.000	0.000
155	A	241	ASN	0	0.020	0.008	39.858	0.002	0.002	0.000	0.000	0.000	0.000
156	A	243	LEU	0	0.075	0.016	36.350	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	244	ASN	0	-0.150	-0.084	38.588	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	245	PRO	0	0.041	0.037	38.210	0.001	0.001	0.000	0.000	0.000	0.000
159	A	246	LYS	1	0.930	0.969	41.010	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	247	LEU	0	0.037	0.020	44.030	0.001	0.001	0.000	0.000	0.000	0.000
161	A	248	GLN	0	-0.121	-0.058	44.551	0.001	0.001	0.000	0.000	0.000	0.000
162	A	249	SER	0	-0.010	-0.032	45.813	0.000	0.000	0.000	0.000	0.000	0.000
163	A	250	GLU	-1	-0.786	-0.902	45.451	-0.008	-0.008	0.000	0.000	0.000	0.000
164	A	251	PHE	0	0.009	0.006	44.010	0.000	0.000	0.000	0.000	0.000	0.000
165	A	252	LYS	1	0.932	0.972	45.249	0.007	0.007	0.000	0.000	0.000	0.000
166	A	253	TRP	0	0.022	0.004	39.211	0.002	0.002	0.000	0.000	0.000	0.000
167	A	254	PRO	0	-0.060	-0.021	44.938	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	255	ALA	0	0.031	0.008	42.974	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	256	ASN	0	-0.049	-0.048	39.068	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	257	ILE	0	-0.049	-0.024	36.848	0.000	0.000	0.000	0.000	0.000	0.000
171	A	258	HIS	0	-0.006	0.005	31.388	0.001	0.001	0.000	0.000	0.000	0.000
172	A	259	MET	0	0.009	0.022	27.900	0.000	0.000	0.000	0.000	0.000	0.000
173	A	260	VAL	0	-0.033	-0.023	32.685	0.003	0.003	0.000	0.000	0.000	0.000
174	A	261	THR	0	-0.013	-0.016	29.717	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	262	ILE	0	-0.064	-0.037	32.218	0.001	0.001	0.000	0.000	0.000	0.000
176	A	263	SER	0	0.022	-0.001	32.494	0.001	0.001	0.000	0.000	0.000	0.000
177	A	264	PRO	0	0.066	0.023	30.792	0.000	0.000	0.000	0.000	0.000	0.000
178	A	265	ASN	0	-0.006	0.003	32.990	0.000	0.000	0.000	0.000	0.000	0.000
179	A	266	GLY	0	0.023	0.006	35.836	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	267	ARG	1	0.870	0.921	37.247	-0.017	-0.017	0.000	0.000	0.000	0.000
181	A	268	ARG	1	0.840	0.898	38.300	-0.015	-0.015	0.000	0.000	0.000	0.000
182	A	269	VAL	0	0.005	0.012	36.394	0.001	0.001	0.000	0.000	0.000	0.000
183	A	270	TYR	0	-0.015	-0.030	34.266	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	271	GLY	0	0.034	0.014	34.883	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	272	THR	0	-0.037	-0.018	32.126	0.001	0.001	0.000	0.000	0.000	0.000
186	A	273	GLU	-1	-0.742	-0.831	35.496	-0.017	-0.017	0.000	0.000	0.000	0.000
187	A	274	VAL	0	0.046	0.019	33.975	0.000	0.000	0.000	0.000	0.000	0.000
188	A	275	VAL	0	0.011	0.028	36.648	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	276	PRO	0	0.014	-0.021	39.660	0.002	0.002	0.000	0.000	0.000	0.000
190	A	277	GLY	0	0.012	0.007	40.741	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	278	LEU	0	0.031	0.001	35.693	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	279	GLY	0	0.060	0.026	36.196	0.001	0.001	0.000	0.000	0.000	0.000
193	A	280	SER	0	-0.051	-0.025	37.219	0.002	0.002	0.000	0.000	0.000	0.000
194	A	281	GLY	0	0.041	0.020	37.493	0.002	0.002	0.000	0.000	0.000	0.000
195	A	282	LYS	1	0.898	0.943	38.430	0.023	0.023	0.000	0.000	0.000	0.000
196	A	283	GLY	0	0.000	-0.005	39.186	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	284	GLY	0	-0.007	-0.003	38.462	0.002	0.002	0.000	0.000	0.000	0.000
198	A	285	LEU	0	-0.025	-0.002	34.519	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	286	HIS	0	0.021	0.014	37.803	0.004	0.004	0.000	0.000	0.000	0.000
200	A	287	VAL	0	0.007	0.009	38.693	0.001	0.001	0.000	0.000	0.000	0.000
201	A	288	LEU	0	-0.025	-0.002	40.458	0.000	0.000	0.000	0.000	0.000	0.000
202	A	289	ASP	-1	-0.865	-0.911	41.364	0.010	0.010	0.000	0.000	0.000	0.000
203	A	290	ILE	0	0.055	0.012	39.218	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	291	SER	0	0.007	-0.009	43.601	0.002	0.002	0.000	0.000	0.000	0.000
205	A	292	ASP	-1	-0.802	-0.876	44.908	0.007	0.007	0.000	0.000	0.000	0.000
206	A	293	MET	0	0.001	-0.005	42.536	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	294	LYS	1	0.935	0.981	45.722	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	295	ARG	1	0.808	0.902	48.762	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	296	PRO	0	0.015	0.026	45.302	0.001	0.001	0.000	0.000	0.000	0.000
210	A	297	ARG	1	0.953	0.974	46.449	-0.006	-0.006	0.000	0.000	0.000	0.000
211	A	298	TYR	0	-0.031	-0.043	43.715	0.001	0.001	0.000	0.000	0.000	0.000
212	A	299	LEU	0	-0.050	-0.027	42.808	0.001	0.001	0.000	0.000	0.000	0.000
213	A	300	GLY	0	0.023	0.014	44.798	0.000	0.000	0.000	0.000	0.000	0.000
214	A	301	ARG	1	0.827	0.915	42.295	0.014	0.014	0.000	0.000	0.000	0.000
215	A	302	PHE	0	-0.035	-0.023	39.746	0.000	0.000	0.000	0.000	0.000	0.000
216	A	303	GLY	0	0.057	0.022	39.955	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	304	VAL	0	-0.020	-0.015	35.544	0.002	0.002	0.000	0.000	0.000	0.000
218	A	305	THR	0	-0.059	-0.046	38.667	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	306	ARG	1	1.004	1.003	35.444	0.015	0.015	0.000	0.000	0.000	0.000
220	A	307	PRO	0	0.055	0.016	37.705	0.001	0.001	0.000	0.000	0.000	0.000
221	A	308	ASN	0	0.015	0.019	40.701	0.001	0.001	0.000	0.000	0.000	0.000
222	A	309	GLY	0	0.009	0.010	43.191	0.000	0.000	0.000	0.000	0.000	0.000
223	A	310	LEU	0	-0.026	-0.014	44.044	0.000	0.000	0.000	0.000	0.000	0.000
224	A	311	THR	0	-0.050	-0.030	42.178	0.001	0.001	0.000	0.000	0.000	0.000
225	A	312	ALA	0	-0.008	0.013	40.548	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	313	GLY	0	0.017	0.011	40.346	0.001	0.001	0.000	0.000	0.000	0.000
227	A	314	PHE	0	-0.028	-0.023	33.248	0.000	0.000	0.000	0.000	0.000	0.000
228	A	315	THR	0	-0.019	0.001	35.361	0.001	0.001	0.000	0.000	0.000	0.000
229	A	316	PRO	0	0.001	0.007	31.697	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	317	HIS	0	0.068	0.024	28.915	0.000	0.000	0.000	0.000	0.000	0.000
231	A	318	GLU	-1	-0.732	-0.830	25.765	-0.019	-0.019	0.000	0.000	0.000	0.000
232	A	319	VAL	0	-0.017	-0.015	28.659	0.000	0.000	0.000	0.000	0.000	0.000
233	A	320	SER	0	0.009	0.023	25.087	0.004	0.004	0.000	0.000	0.000	0.000
234	A	321	ILE	0	-0.021	-0.018	27.450	0.000	0.000	0.000	0.000	0.000	0.000
235	A	322	SER	0	0.012	0.013	27.860	0.003	0.003	0.000	0.000	0.000	0.000
236	A	323	HIS	0	0.031	-0.007	28.448	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	324	ASP	-1	-0.865	-0.932	30.039	0.034	0.034	0.000	0.000	0.000	0.000
238	A	325	GLU	-1	-0.785	-0.847	32.451	0.013	0.013	0.000	0.000	0.000	0.000
239	A	326	ARG	1	0.917	0.960	33.711	-0.030	-0.030	0.000	0.000	0.000	0.000
240	A	327	ARG	1	0.782	0.886	29.811	-0.026	-0.026	0.000	0.000	0.000	0.000
241	A	328	ILE	0	0.004	0.005	30.612	0.001	0.001	0.000	0.000	0.000	0.000
242	A	329	TYR	0	0.013	0.007	25.879	0.001	0.001	0.000	0.000	0.000	0.000
243	A	330	ALA	0	0.003	-0.004	27.918	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	331	ALA	0	0.043	0.044	25.695	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	332	VAL	0	-0.038	-0.021	27.371	0.001	0.001	0.000	0.000	0.000	0.000
246	A	333	LEU	0	-0.006	0.006	29.636	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	334	ALA	0	0.053	0.023	31.427	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	335	SER	0	-0.006	0.015	34.340	0.004	0.004	0.000	0.000	0.000	0.000
249	A	336	GLU	-1	-0.894	-0.949	36.706	-0.017	-0.017	0.000	0.000	0.000	0.000
250	A	337	THR	0	-0.085	-0.075	37.958	0.000	0.000	0.000	0.000	0.000	0.000
251	A	338	GLY	0	-0.009	-0.003	38.649	0.000	0.000	0.000	0.000	0.000	0.000
252	A	339	ASP	-1	-1.009	-0.993	33.850	-0.027	-0.027	0.000	0.000	0.000	0.000
253	A	340	VAL	0	-0.037	-0.010	30.580	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	341	PRO	0	0.010	0.012	30.709	0.001	0.001	0.000	0.000	0.000	0.000
255	A	342	VAL	0	-0.009	-0.008	31.595	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	343	GLY	0	0.020	0.006	31.034	0.000	0.000	0.000	0.000	0.000	0.000
257	A	344	ALA	0	-0.032	-0.005	30.506	0.005	0.005	0.000	0.000	0.000	0.000
258	A	345	SER	0	-0.001	-0.001	31.255	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	346	ILE	0	0.039	0.010	27.847	-0.005	-0.005	0.000	0.000	0.000	0.000
260	A	347	LEU	0	-0.027	-0.022	28.580	-0.006	-0.006	0.000	0.000	0.000	0.000
261	A	348	ALA	0	-0.028	0.006	31.190	0.003	0.003	0.000	0.000	0.000	0.000
262	A	349	SER	0	-0.002	-0.028	30.347	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	350	ASP	-1	-0.852	-0.913	30.448	-0.100	-0.100	0.000	0.000	0.000	0.000
264	A	351	GLY	0	-0.049	-0.038	32.815	0.005	0.005	0.000	0.000	0.000	0.000
265	A	352	ASP	-1	-1.011	-1.009	27.686	-0.123	-0.123	0.000	0.000	0.000	0.000
266	A	353	VAL	0	-0.049	-0.024	30.783	0.000	0.000	0.000	0.000	0.000	0.000
267	A	354	PRO	0	0.089	0.048	26.365	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	355	VAL	0	-0.009	0.001	25.597	0.009	0.009	0.000	0.000	0.000	0.000
269	A	356	GLU	-1	-0.890	-0.952	26.149	-0.080	-0.080	0.000	0.000	0.000	0.000
270	A	357	ASN	0	-0.026	-0.029	22.360	-0.006	-0.006	0.000	0.000	0.000	0.000
271	A	358	GLY	0	0.021	0.029	25.272	0.005	0.005	0.000	0.000	0.000	0.000
272	A	359	SER	0	-0.110	-0.083	27.102	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	360	VAL	0	0.032	0.032	23.408	0.001	0.001	0.000	0.000	0.000	0.000
274	A	361	TYR	0	-0.044	-0.017	26.756	0.004	0.004	0.000	0.000	0.000	0.000
275	A	362	ILE	0	0.015	0.010	26.103	0.002	0.002	0.000	0.000	0.000	0.000
276	A	363	LEU	0	-0.009	-0.011	29.703	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	364	ASP	-1	-0.859	-0.939	33.051	0.019	0.019	0.000	0.000	0.000	0.000
278	A	365	ASN	0	0.000	-0.026	35.313	-0.005	-0.005	0.000	0.000	0.000	0.000
279	A	366	SER	0	0.016	-0.018	36.914	0.001	0.001	0.000	0.000	0.000	0.000
280	A	367	ASP	-1	-0.792	-0.869	38.981	0.009	0.009	0.000	0.000	0.000	0.000
281	A	368	ILE	0	-0.008	0.010	39.341	0.000	0.000	0.000	0.000	0.000	0.000
282	A	369	VAL	0	-0.088	-0.025	36.961	0.000	0.000	0.000	0.000	0.000	0.000
283	A	370	ASP	-1	-0.848	-0.920	40.348	0.021	0.021	0.000	0.000	0.000	0.000
284	A	371	GLY	0	-0.045	-0.008	43.479	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	372	ARG	1	0.782	0.867	41.837	-0.015	-0.015	0.000	0.000	0.000	0.000
286	A	373	SER	0	0.013	-0.012	46.746	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	374	GLN	0	-0.062	-0.031	48.265	0.000	0.000	0.000	0.000	0.000	0.000
288	A	375	PRO	0	0.045	0.049	42.729	0.000	0.000	0.000	0.000	0.000	0.000
289	A	376	LYS	1	0.877	0.937	42.195	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	377	MET	0	0.028	0.026	36.772	0.001	0.001	0.000	0.000	0.000	0.000
291	A	378	ARG	1	0.879	0.923	37.868	-0.010	-0.010	0.000	0.000	0.000	0.000
292	A	379	LEU	0	-0.010	-0.001	32.381	0.002	0.002	0.000	0.000	0.000	0.000
293	A	380	VAL	0	-0.054	-0.023	31.636	0.001	0.001	0.000	0.000	0.000	0.000
294	A	381	GLY	0	0.062	0.023	29.786	0.001	0.001	0.000	0.000	0.000	0.000
295	A	382	GLU	-1	-0.875	-0.926	28.896	-0.022	-0.022	0.000	0.000	0.000	0.000
296	A	383	ALA	0	-0.006	0.008	23.623	0.001	0.001	0.000	0.000	0.000	0.000
297	A	384	LYS	1	0.996	0.983	25.762	0.027	0.027	0.000	0.000	0.000	0.000
298	A	385	GLN	0	0.032	0.009	23.091	-0.009	-0.009	0.000	0.000	0.000	0.000
299	A	386	GLY	0	0.014	0.016	22.149	-0.011	-0.011	0.000	0.000	0.000	0.000
300	A	387	GLY	0	0.018	-0.003	21.799	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	388	PHE	0	-0.020	-0.013	23.518	0.009	0.009	0.000	0.000	0.000	0.000
302	A	389	HIS	0	-0.078	-0.044	24.385	0.002	0.002	0.000	0.000	0.000	0.000
303	A	390	SER	0	-0.001	-0.025	22.621	0.009	0.009	0.000	0.000	0.000	0.000
304	A	391	VAL	0	0.025	0.008	21.858	-0.007	-0.007	0.000	0.000	0.000	0.000
305	A	392	VAL	0	-0.023	0.014	19.128	0.007	0.007	0.000	0.000	0.000	0.000
306	A	393	PRO	0	-0.004	-0.012	20.433	0.002	0.002	0.000	0.000	0.000	0.000
307	A	394	ALA	0	0.010	0.004	16.261	0.003	0.003	0.000	0.000	0.000	0.000
308	A	395	SER	0	-0.027	-0.006	17.490	-0.007	-0.007	0.000	0.000	0.000	0.000
309	A	396	ILE	0	0.038	0.022	12.470	0.024	0.024	0.000	0.000	0.000	0.000
310	A	397	ASN	0	-0.039	-0.029	12.294	0.019	0.019	0.000	0.000	0.000	0.000
311	A	398	GLY	0	0.002	0.004	16.123	-0.018	-0.018	0.000	0.000	0.000	0.000
312	A	399	VAL	0	-0.021	-0.002	18.031	-0.024	-0.024	0.000	0.000	0.000	0.000
313	A	400	PRO	0	0.000	0.022	18.677	0.007	0.007	0.000	0.000	0.000	0.000
314	A	401	HIS	0	-0.018	-0.050	16.543	-0.008	-0.008	0.000	0.000	0.000	0.000
315	A	402	LEU	0	-0.010	-0.008	19.232	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	403	VAL	0	-0.006	0.014	15.030	-0.004	-0.004	0.000	0.000	0.000	0.000
317	A	404	GLY	0	0.031	0.018	17.970	0.004	0.004	0.000	0.000	0.000	0.000
318	A	405	ALA	0	0.012	0.006	18.851	-0.019	-0.019	0.000	0.000	0.000	0.000
319	A	406	ALA	0	0.009	0.023	20.779	0.013	0.013	0.000	0.000	0.000	0.000
320	A	407	GLU	-1	-0.865	-0.965	22.611	-0.070	-0.070	0.000	0.000	0.000	0.000
321	A	408	LEU	0	-0.072	-0.029	23.165	0.001	0.001	0.000	0.000	0.000	0.000
322	A	409	GLY	0	0.061	0.030	23.521	-0.011	-0.011	0.000	0.000	0.000	0.000
323	A	410	ALA	0	-0.003	0.010	24.935	-0.011	-0.011	0.000	0.000	0.000	0.000
324	A	443	CYS	0	-0.105	-0.002	21.128	-0.004	-0.004	0.000	0.000	0.000	0.000
325	A	412	PRO	0	0.035	0.003	20.619	0.009	0.009	0.000	0.000	0.000	0.000
326	A	413	GLY	0	0.005	0.010	20.381	-0.025	-0.025	0.000	0.000	0.000	0.000
327	A	414	THR	0	-0.022	-0.024	20.890	0.006	0.006	0.000	0.000	0.000	0.000
328	A	415	TRP	0	-0.048	-0.036	15.564	-0.021	-0.021	0.000	0.000	0.000	0.000
329	A	416	PRO	0	0.009	0.001	14.497	0.024	0.024	0.000	0.000	0.000	0.000
330	A	417	ARG	1	0.817	0.917	15.302	0.096	0.096	0.000	0.000	0.000	0.000
331	A	418	ILE	0	-0.020	-0.013	12.297	0.025	0.025	0.000	0.000	0.000	0.000
332	A	419	ILE	0	-0.005	-0.014	15.755	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	420	ASN	0	-0.022	-0.004	18.360	0.009	0.009	0.000	0.000	0.000	0.000
334	A	421	ILE	0	0.032	-0.004	19.794	-0.013	-0.013	0.000	0.000	0.000	0.000
335	A	422	ALA	0	-0.017	-0.006	22.268	0.002	0.002	0.000	0.000	0.000	0.000
336	A	423	ASP	-1	-0.847	-0.918	23.994	0.027	0.027	0.000	0.000	0.000	0.000
337	A	424	GLU	-1	-0.816	-0.890	26.871	0.023	0.023	0.000	0.000	0.000	0.000
338	A	425	LYS	1	0.974	0.970	28.059	-0.028	-0.028	0.000	0.000	0.000	0.000
339	A	426	ASN	0	-0.128	-0.061	27.627	-0.009	-0.009	0.000	0.000	0.000	0.000
340	A	427	PRO	0	-0.018	0.014	24.247	0.004	0.004	0.000	0.000	0.000	0.000
341	A	428	LYS	1	0.945	0.970	19.805	-0.039	-0.039	0.000	0.000	0.000	0.000
342	A	429	ILE	0	0.005	0.009	17.599	0.012	0.012	0.000	0.000	0.000	0.000
343	A	430	VAL	0	-0.076	-0.049	14.639	0.001	0.001	0.000	0.000	0.000	0.000
344	A	431	GLY	0	0.073	0.045	12.675	0.002	0.002	0.000	0.000	0.000	0.000
345	A	432	GLU	-1	-0.908	-0.931	12.429	-0.172	-0.172	0.000	0.000	0.000	0.000
346	A	433	PHE	0	-0.021	-0.010	8.059	-0.032	-0.032	0.000	0.000	0.000	0.000
347	A	434	LYS	1	0.926	0.974	11.277	0.362	0.362	0.000	0.000	0.000	0.000
348	A	435	LEU	0	0.000	0.003	11.312	-0.140	-0.140	0.000	0.000	0.000	0.000
349	A	436	GLN	0	0.074	0.033	12.557	0.113	0.113	0.000	0.000	0.000	0.000
350	A	437	MET	0	-0.006	0.010	14.712	0.054	0.054	0.000	0.000	0.000	0.000
351	A	438	ASN	0	-0.036	-0.023	15.883	0.000	0.000	0.000	0.000	0.000	0.000
352	A	439	ILE	0	-0.051	-0.027	15.118	0.016	0.016	0.000	0.000	0.000	0.000
353	A	440	LYS	1	1.002	0.998	18.773	0.142	0.142	0.000	0.000	0.000	0.000
354	A	441	GLU	-1	-0.865	-0.946	21.074	-0.196	-0.196	0.000	0.000	0.000	0.000
355	A	442	ASN	0	-0.038	-0.033	16.928	0.023	0.023	0.000	0.000	0.000	0.000
356	A	444	ASP	-1	-0.909	-0.959	23.508	-0.126	-0.126	0.000	0.000	0.000	0.000
357	A	445	ALA	0	-0.037	-0.014	23.199	0.010	0.010	0.000	0.000	0.000	0.000
358	A	446	ILE	0	-0.044	-0.020	22.161	0.006	0.006	0.000	0.000	0.000	0.000
359	A	447	ARG	1	0.798	0.910	25.288	0.120	0.120	0.000	0.000	0.000	0.000
360	A	448	PHE	0	0.012	-0.008	28.750	0.003	0.003	0.000	0.000	0.000	0.000
361	A	449	THR	0	-0.028	-0.006	31.672	0.004	0.004	0.000	0.000	0.000	0.000
362	A	450	PRO	0	0.053	0.033	32.029	-0.005	-0.005	0.000	0.000	0.000	0.000
363	A	451	ARG	1	1.033	1.005	30.776	0.106	0.106	0.000	0.000	0.000	0.000
364	A	452	LYS	1	0.919	0.963	33.006	0.100	0.100	0.000	0.000	0.000	0.000
365	A	453	GLU	-1	-0.963	-0.992	36.386	-0.079	-0.079	0.000	0.000	0.000	0.000
366	A	454	ASP	-1	-0.879	-0.931	37.273	-0.068	-0.068	0.000	0.000	0.000	0.000
367	A	455	PRO	0	-0.037	-0.015	39.137	0.001	0.001	0.000	0.000	0.000	0.000
368	A	456	TYR	0	-0.032	-0.024	41.640	0.004	0.004	0.000	0.000	0.000	0.000
369	A	457	ALA	0	0.015	0.025	38.080	0.001	0.001	0.000	0.000	0.000	0.000
370	A	458	SER	0	-0.039	-0.026	39.516	0.000	0.000	0.000	0.000	0.000	0.000
371	A	459	PHE	0	-0.016	-0.007	41.930	0.002	0.002	0.000	0.000	0.000	0.000
372	A	460	ILE	0	-0.036	-0.026	42.740	0.002	0.002	0.000	0.000	0.000	0.000
373	A	461	PRO	0	0.041	0.033	38.434	-0.003	-0.003	0.000	0.000	0.000	0.000
374	A	462	ILE	0	-0.016	-0.011	37.203	0.001	0.001	0.000	0.000	0.000	0.000
375	A	463	PRO	0	-0.030	-0.007	32.891	-0.004	-0.004	0.000	0.000	0.000	0.000
376	A	464	ASP	-1	-0.687	-0.834	30.344	-0.109	-0.109	0.000	0.000	0.000	0.000
377	A	465	ILE	0	0.032	0.008	30.922	0.000	0.000	0.000	0.000	0.000	0.000
378	A	466	THR	0	-0.048	-0.047	26.465	-0.002	-0.002	0.000	0.000	0.000	0.000
379	A	467	ALA	0	-0.052	-0.018	27.111	-0.008	-0.008	0.000	0.000	0.000	0.000
380	A	468	ARG	1	0.857	0.943	29.146	0.085	0.085	0.000	0.000	0.000	0.000
381	A	469	LEU	0	0.012	0.008	25.775	0.005	0.005	0.000	0.000	0.000	0.000
382	A	470	GLY	0	0.092	0.029	26.354	0.008	0.008	0.000	0.000	0.000	0.000
383	A	471	ALA	0	-0.013	0.009	24.339	-0.012	-0.012	0.000	0.000	0.000	0.000
384	A	472	VAL	0	0.030	0.007	18.100	0.001	0.001	0.000	0.000	0.000	0.000
385	A	473	GLY	0	0.025	0.000	19.252	-0.016	-0.016	0.000	0.000	0.000	0.000
386	A	474	SER	0	-0.040	-0.006	17.618	0.006	0.006	0.000	0.000	0.000	0.000
387	A	475	HIS	1	0.880	0.956	19.769	0.082	0.082	0.000	0.000	0.000	0.000
388	A	476	PHE	0	0.027	0.015	21.341	0.007	0.007	0.000	0.000	0.000	0.000
389	A	477	ASN	0	-0.017	-0.035	17.268	-0.027	-0.027	0.000	0.000	0.000	0.000
390	A	478	ASP	-1	-0.756	-0.847	17.694	-0.002	-0.002	0.000	0.000	0.000	0.000
391	A	479	VAL	0	0.019	0.006	14.649	-0.008	-0.008	0.000	0.000	0.000	0.000
392	A	480	ASP	-1	-0.792	-0.900	13.522	0.210	0.210	0.000	0.000	0.000	0.000
393	A	481	ASP	-1	-0.850	-0.947	16.001	0.110	0.110	0.000	0.000	0.000	0.000
394	A	482	ALA	0	0.005	0.009	17.754	0.014	0.014	0.000	0.000	0.000	0.000
395	A	483	ARG	1	0.884	0.933	20.056	-0.084	-0.084	0.000	0.000	0.000	0.000
396	A	484	ASN	0	-0.061	-0.031	16.702	0.024	0.024	0.000	0.000	0.000	0.000
397	A	485	THR	0	-0.008	0.009	12.988	0.000	0.000	0.000	0.000	0.000	0.000
398	A	486	ARG	1	0.885	0.950	10.484	-0.299	-0.299	0.000	0.000	0.000	0.000
399	A	487	LEU	0	-0.011	-0.017	8.376	0.088	0.088	0.000	0.000	0.000	0.000
400	A	488	GLY	0	0.006	0.008	10.034	-0.026	-0.026	0.000	0.000	0.000	0.000
401	A	489	LEU	0	-0.077	-0.051	11.467	-0.021	-0.021	0.000	0.000	0.000	0.000
402	A	490	PHE	0	0.034	0.008	11.438	0.011	0.011	0.000	0.000	0.000	0.000
403	A	491	PRO	0	0.011	0.019	15.169	-0.038	-0.038	0.000	0.000	0.000	0.000
404	A	492	PHE	0	-0.023	-0.023	14.211	-0.009	-0.009	0.000	0.000	0.000	0.000
405	A	493	PHE	0	0.043	0.013	18.404	-0.003	-0.003	0.000	0.000	0.000	0.000
406	A	494	ALA	0	0.028	0.028	21.372	0.002	0.002	0.000	0.000	0.000	0.000
407	A	495	GLY	0	-0.019	0.002	18.071	-0.009	-0.009	0.000	0.000	0.000	0.000
408	A	496	GLY	0	-0.002	-0.015	16.944	-0.029	-0.029	0.000	0.000	0.000	0.000
409	A	497	VAL	0	-0.028	-0.013	14.920	-0.003	-0.003	0.000	0.000	0.000	0.000
410	A	498	ARG	1	0.762	0.876	11.355	0.408	0.408	0.000	0.000	0.000	0.000
411	A	499	ILE	0	-0.024	-0.009	9.075	0.072	0.072	0.000	0.000	0.000	0.000
412	A	500	VAL	0	0.010	-0.002	6.958	-0.136	-0.136	0.000	0.000	0.000	0.000
413	A	501	ASP	-1	-0.807	-0.882	3.903	2.038	2.262	0.002	-0.046	-0.179	0.000
414	A	502	LEU	0	0.012	-0.011	5.976	-0.078	-0.078	0.000	0.000	0.000	0.000
415	A	503	ARG	1	0.872	0.912	5.492	-1.565	-1.565	0.000	0.000	0.000	0.000
416	A	504	ASP	-1	-0.819	-0.876	7.112	0.233	0.233	0.000	0.000	0.000	0.000
417	A	505	PRO	0	-0.010	0.004	8.746	-0.089	-0.089	0.000	0.000	0.000	0.000
418	A	506	THR	0	-0.057	-0.067	10.736	-0.089	-0.089	0.000	0.000	0.000	0.000
419	A	507	LYS	1	0.860	0.931	6.639	-0.157	-0.157	0.000	0.000	0.000	0.000
420	A	508	PRO	0	0.019	0.028	5.938	0.146	0.146	0.000	0.000	0.000	0.000
421	A	509	VAL	0	-0.021	0.057	2.048	6.835	-3.307	16.318	-4.052	-2.123	-0.008
422	A	510	GLU	-1	-0.805	-0.909	4.581	-0.284	-0.046	0.000	-0.022	-0.215	0.000
423	A	511	VAL	0	-0.072	-0.047	3.222	-0.883	-0.853	0.050	-0.130	0.050	0.000
424	A	512	GLY	0	0.007	-0.001	5.546	0.165	0.165	0.000	0.000	0.000	0.000
425	A	513	TYR	0	0.006	0.022	9.316	-0.010	-0.010	0.000	0.000	0.000	0.000
426	A	514	TYR	0	0.005	-0.001	12.624	0.036	0.036	0.000	0.000	0.000	0.000
427	A	515	LYS	1	0.873	0.933	16.370	0.250	0.250	0.000	0.000	0.000	0.000
428	A	516	PRO	0	0.041	0.000	19.134	0.006	0.006	0.000	0.000	0.000	0.000
429	A	517	GLY	0	-0.022	0.015	22.376	0.011	0.011	0.000	0.000	0.000	0.000
430	A	518	ALA	0	-0.041	-0.026	24.732	-0.004	-0.004	0.000	0.000	0.000	0.000
431	A	519	ASN	0	-0.078	-0.056	28.169	0.005	0.005	0.000	0.000	0.000	0.000
432	A	520	PRO	0	0.016	0.009	31.273	0.001	0.001	0.000	0.000	0.000	0.000
433	A	521	ASP	-1	-0.905	-0.944	34.178	-0.042	-0.042	0.000	0.000	0.000	0.000
434	A	522	THR	0	-0.001	0.012	33.755	0.004	0.004	0.000	0.000	0.000	0.000
435	A	523	PRO	0	-0.046	-0.035	36.977	-0.001	-0.001	0.000	0.000	0.000	0.000
436	A	524	LEU	0	-0.065	-0.027	36.112	0.000	0.000	0.000	0.000	0.000	0.000
437	A	525	SER	0	-0.010	-0.006	33.355	-0.002	-0.002	0.000	0.000	0.000	0.000
438	A	526	GLY	0	0.089	0.076	35.451	-0.004	-0.004	0.000	0.000	0.000	0.000
439	A	527	ASN	0	-0.012	-0.030	37.821	0.000	0.000	0.000	0.000	0.000	0.000
440	A	528	GLY	0	0.015	0.019	37.801	0.001	0.001	0.000	0.000	0.000	0.000
441	A	529	LEU	0	-0.041	-0.017	38.857	0.000	0.000	0.000	0.000	0.000	0.000
442	A	530	ASN	0	-0.013	0.004	33.065	0.005	0.005	0.000	0.000	0.000	0.000
443	A	531	TRP	0	0.014	-0.003	32.902	-0.003	-0.003	0.000	0.000	0.000	0.000
444	A	532	THR	0	-0.026	-0.016	29.859	-0.002	-0.002	0.000	0.000	0.000	0.000
445	A	533	GLY	0	0.040	0.023	30.024	-0.006	-0.006	0.000	0.000	0.000	0.000
446	A	534	LEU	0	-0.079	-0.028	26.390	-0.006	-0.006	0.000	0.000	0.000	0.000
447	A	535	ASN	0	-0.006	-0.012	29.151	0.012	0.012	0.000	0.000	0.000	0.000
448	A	536	ASP	-1	-0.852	-0.953	29.946	-0.063	-0.063	0.000	0.000	0.000	0.000
449	A	537	GLN	0	-0.028	-0.001	31.623	0.002	0.002	0.000	0.000	0.000	0.000
450	A	538	VAL	0	-0.059	-0.029	28.673	0.001	0.001	0.000	0.000	0.000	0.000
451	A	539	THR	0	0.013	0.024	24.409	-0.011	-0.011	0.000	0.000	0.000	0.000
452	A	540	ASP	-1	-0.733	-0.871	24.994	-0.064	-0.064	0.000	0.000	0.000	0.000
453	A	541	GLY	0	0.012	0.003	23.359	-0.015	-0.015	0.000	0.000	0.000	0.000
454	A	559	CYS	0	-0.158	-0.054	20.577	0.003	0.003	0.000	0.000	0.000	0.000
455	A	543	MET	0	0.012	0.012	22.119	-0.008	-0.008	0.000	0.000	0.000	0.000
456	A	544	SER	0	0.021	0.026	23.274	0.004	0.004	0.000	0.000	0.000	0.000
457	A	545	HIS	1	0.788	0.848	22.013	0.015	0.015	0.000	0.000	0.000	0.000
458	A	546	VAL	0	-0.011	-0.002	17.444	0.000	0.000	0.000	0.000	0.000	0.000
459	A	547	ARG	1	0.826	0.933	20.524	-0.024	-0.024	0.000	0.000	0.000	0.000
460	A	548	TYR	0	0.065	0.032	16.185	0.005	0.005	0.000	0.000	0.000	0.000
461	A	549	VAL	0	-0.052	-0.022	19.390	0.000	0.000	0.000	0.000	0.000	0.000
462	A	550	PRO	0	0.045	0.009	19.504	0.009	0.009	0.000	0.000	0.000	0.000
463	A	551	GLU	-1	-0.907	-0.958	20.564	0.093	0.093	0.000	0.000	0.000	0.000
464	A	552	SER	0	-0.053	-0.026	22.231	-0.002	-0.002	0.000	0.000	0.000	0.000
465	A	553	GLY	0	-0.027	-0.010	18.150	0.005	0.005	0.000	0.000	0.000	0.000
466	A	554	HIS	1	0.842	0.926	17.746	-0.065	-0.065	0.000	0.000	0.000	0.000
467	A	555	ILE	0	0.054	0.037	14.519	0.006	0.006	0.000	0.000	0.000	0.000
468	A	556	TRP	0	-0.043	-0.025	19.035	-0.010	-0.010	0.000	0.000	0.000	0.000
469	A	557	PHE	0	0.059	0.014	18.373	-0.002	-0.002	0.000	0.000	0.000	0.000
470	A	558	ALA	0	-0.008	-0.009	22.316	0.003	0.003	0.000	0.000	0.000	0.000
471	A	560	VAL	0	0.044	0.016	25.289	0.008	0.008	0.000	0.000	0.000	0.000
472	A	561	THR	0	-0.016	-0.023	28.481	0.007	0.007	0.000	0.000	0.000	0.000
473	A	562	THR	0	-0.009	0.019	25.189	0.009	0.009	0.000	0.000	0.000	0.000
474	A	563	GLY	0	-0.022	0.004	28.157	0.006	0.006	0.000	0.000	0.000	0.000
475	A	564	PHE	0	-0.004	-0.013	26.059	-0.004	-0.004	0.000	0.000	0.000	0.000
476	A	565	HIS	0	-0.006	-0.012	22.225	-0.003	-0.003	0.000	0.000	0.000	0.000
477	A	566	VAL	0	0.004	0.001	22.231	0.006	0.006	0.000	0.000	0.000	0.000
478	A	567	VAL	0	0.016	0.015	16.871	-0.003	-0.003	0.000	0.000	0.000	0.000
479	A	568	GLU	-1	-0.875	-0.920	16.988	0.080	0.080	0.000	0.000	0.000	0.000
480	A	569	LEU	0	0.017	0.005	10.687	-0.018	-0.018	0.000	0.000	0.000	0.000
481	A	570	ASN	0	0.025	0.014	12.896	-0.006	-0.006	0.000	0.000	0.000	0.000
482	A	571	PRO	0	0.020	0.007	13.525	0.049	0.049	0.000	0.000	0.000	0.000
483	A	572	ASP	-1	-0.825	-0.918	12.776	0.209	0.209	0.000	0.000	0.000	0.000
484	A	573	LEU	0	-0.012	-0.015	6.954	0.110	0.110	0.000	0.000	0.000	0.000
485	A	574	ARG	1	0.878	0.940	9.787	-0.078	-0.078	0.000	0.000	0.000	0.000
486	A	575	ALA	0	0.011	0.000	12.342	0.042	0.042	0.000	0.000	0.000	0.000
487	A	576	ARG	1	0.944	0.978	3.541	-2.352	-2.179	0.016	-0.068	-0.120	0.000
488	A	577	LEU	0	-0.049	-0.026	5.787	0.163	0.163	0.000	0.000	0.000	0.000
489	A	578	GLY	0	-0.012	0.000	9.276	-0.013	-0.013	0.000	0.000	0.000	0.000
490	A	579	PHE	0	-0.085	-0.036	10.689	-0.074	-0.074	0.000	0.000	0.000	0.000
491	A	580	PRO	0	0.048	0.024	14.675	-0.003	-0.003	0.000	0.000	0.000	0.000
492	A	581	THR	0	0.016	0.002	17.926	-0.003	-0.003	0.000	0.000	0.000	0.000
493	A	582	NME	0	-0.009	0.008	17.622	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:87:ACE )