FMO DATABASE

FMODB ID: 2K1QR

Calculation Name: 2F5U-A-Xray311

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2F5U

Chain ID: A

ChEMBL ID:

UniProt ID: P10209

Base Structure: X-ray

Registration Date: 2021-09-06

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	429
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-7421322.262917
FMO2-HF: Nuclear repulsion	7258682.097895
FMO2-HF: Total energy	-162640.165022
FMO2-MP2: Total energy	-163114.067554

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:134:ALA )

Summations of interaction energy for fragment #1(A:134:ALA )

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.
-2.438	-0.775	-0.014	-0.82	-0.828	0.005

Interaction energy analysis for fragmet #1(A:134:ALA )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.022 / q_NPA : -0.015

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	136	MET	0	-0.047	-0.010	3.812	-0.008	1.655	-0.014	-0.820	-0.828	0.005
4	A	137	GLU	-1	-0.889	-0.968	6.452	-0.189	-0.189	0.000	0.000	0.000	0.000
5	A	138	VAL	0	-0.048	-0.004	9.281	0.133	0.133	0.000	0.000	0.000	0.000
6	A	139	GLN	0	-0.023	-0.027	12.547	0.030	0.030	0.000	0.000	0.000	0.000
7	A	140	ILE	0	-0.029	-0.014	16.237	0.027	0.027	0.000	0.000	0.000	0.000
8	A	141	VAL	0	-0.004	-0.013	18.923	0.037	0.037	0.000	0.000	0.000	0.000
9	A	142	ARG	1	0.941	0.970	21.109	0.135	0.135	0.000	0.000	0.000	0.000
10	A	143	ASN	0	0.002	0.002	22.341	0.002	0.002	0.000	0.000	0.000	0.000
11	A	144	ASP	-1	-0.766	-0.807	20.299	-0.242	-0.242	0.000	0.000	0.000	0.000
12	A	145	PRO	0	-0.001	0.008	17.730	0.006	0.006	0.000	0.000	0.000	0.000
13	A	146	PRO	0	0.021	0.011	13.255	-0.026	-0.026	0.000	0.000	0.000	0.000
14	A	147	LEU	0	-0.036	-0.019	13.512	0.008	0.008	0.000	0.000	0.000	0.000
15	A	148	ARG	1	0.931	0.958	5.051	0.799	0.799	0.000	0.000	0.000	0.000
16	A	149	TYR	0	-0.075	-0.042	8.548	0.236	0.236	0.000	0.000	0.000	0.000
17	A	150	ASP	-1	-0.839	-0.912	6.340	-3.247	-3.247	0.000	0.000	0.000	0.000
18	A	151	THR	0	-0.056	-0.028	6.766	-0.390	-0.390	0.000	0.000	0.000	0.000
19	A	152	ASN	0	-0.007	-0.013	8.950	0.192	0.192	0.000	0.000	0.000	0.000
20	A	153	LEU	0	0.079	0.051	12.459	0.096	0.096	0.000	0.000	0.000	0.000
21	A	154	PRO	0	0.005	0.008	13.973	0.063	0.063	0.000	0.000	0.000	0.000
22	A	155	VAL	0	-0.001	-0.008	15.223	0.070	0.070	0.000	0.000	0.000	0.000
23	A	156	ASP	-1	-0.767	-0.904	11.431	-1.332	-1.332	0.000	0.000	0.000	0.000
24	A	157	LEU	0	-0.024	-0.009	14.468	0.089	0.089	0.000	0.000	0.000	0.000
25	A	158	LEU	0	-0.036	-0.028	17.244	0.080	0.080	0.000	0.000	0.000	0.000
26	A	159	HIS	0	-0.027	-0.021	16.038	0.051	0.051	0.000	0.000	0.000	0.000
27	A	160	MET	0	0.017	0.012	15.903	0.047	0.047	0.000	0.000	0.000	0.000
28	A	161	VAL	0	-0.010	0.006	18.529	0.057	0.057	0.000	0.000	0.000	0.000
29	A	162	TYR	0	-0.051	-0.058	21.622	0.041	0.041	0.000	0.000	0.000	0.000
30	A	163	ALA	0	-0.017	0.016	20.123	0.024	0.024	0.000	0.000	0.000	0.000
31	A	164	GLY	0	0.026	0.024	22.077	0.022	0.022	0.000	0.000	0.000	0.000
32	A	165	ARG	1	1.013	0.958	24.031	0.191	0.191	0.000	0.000	0.000	0.000
33	A	166	GLY	0	-0.043	-0.006	27.671	0.008	0.008	0.000	0.000	0.000	0.000
34	A	167	ALA	0	-0.029	0.020	26.139	0.003	0.003	0.000	0.000	0.000	0.000
35	A	168	THR	0	-0.029	-0.019	28.211	0.005	0.005	0.000	0.000	0.000	0.000
36	A	169	GLY	0	0.025	0.025	30.963	0.005	0.005	0.000	0.000	0.000	0.000
37	A	170	SER	0	-0.039	-0.017	34.616	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	171	SER	0	-0.024	-0.029	31.489	0.003	0.003	0.000	0.000	0.000	0.000
39	A	172	GLY	0	0.046	0.032	31.048	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	173	VAL	0	-0.006	0.010	25.797	0.003	0.003	0.000	0.000	0.000	0.000
41	A	174	VAL	0	-0.055	-0.023	29.094	0.003	0.003	0.000	0.000	0.000	0.000
42	A	175	PHE	0	0.053	-0.006	24.549	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	176	GLY	0	0.063	0.053	29.856	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	177	THR	0	-0.010	-0.031	33.189	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	178	TRP	0	0.027	0.021	29.323	0.000	0.000	0.000	0.000	0.000	0.000
46	A	179	TYR	0	0.032	-0.061	26.172	0.003	0.003	0.000	0.000	0.000	0.000
47	A	180	ARG	1	0.863	0.925	32.062	0.159	0.159	0.000	0.000	0.000	0.000
48	A	181	THR	0	-0.009	0.005	34.922	0.007	0.007	0.000	0.000	0.000	0.000
49	A	182	ILE	0	0.003	0.007	31.152	0.006	0.006	0.000	0.000	0.000	0.000
50	A	183	GLN	0	0.038	0.022	31.200	-0.013	-0.013	0.000	0.000	0.000	0.000
51	A	184	ASP	-1	-0.912	-0.955	33.685	-0.138	-0.138	0.000	0.000	0.000	0.000
52	A	185	ARG	1	0.788	0.890	36.478	0.125	0.125	0.000	0.000	0.000	0.000
53	A	186	THR	0	-0.011	-0.023	31.875	0.000	0.000	0.000	0.000	0.000	0.000
54	A	187	ILE	0	-0.037	-0.007	35.106	0.003	0.003	0.000	0.000	0.000	0.000
55	A	188	THR	0	-0.060	-0.033	36.993	0.008	0.008	0.000	0.000	0.000	0.000
56	A	189	ASP	-1	-0.855	-0.919	38.107	-0.117	-0.117	0.000	0.000	0.000	0.000
57	A	190	PHE	0	-0.023	-0.011	35.269	0.002	0.002	0.000	0.000	0.000	0.000
58	A	191	PRO	0	0.090	0.051	36.105	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	192	LEU	0	-0.019	-0.012	35.800	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	193	THR	0	0.019	0.009	32.042	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	194	THR	0	-0.065	-0.037	32.391	-0.009	-0.009	0.000	0.000	0.000	0.000
62	A	195	ARG	1	0.914	0.960	33.837	0.117	0.117	0.000	0.000	0.000	0.000
63	A	196	SER	0	-0.020	-0.011	28.577	0.000	0.000	0.000	0.000	0.000	0.000
64	A	197	ALA	0	-0.056	-0.021	28.275	-0.022	-0.022	0.000	0.000	0.000	0.000
65	A	198	ASP	-1	-0.788	-0.879	29.593	-0.160	-0.160	0.000	0.000	0.000	0.000
66	A	199	PHE	0	0.004	-0.011	31.397	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	200	ARG	1	0.930	0.967	32.624	0.157	0.157	0.000	0.000	0.000	0.000
68	A	201	ASP	-1	-0.902	-0.962	35.161	-0.140	-0.140	0.000	0.000	0.000	0.000
69	A	202	GLY	0	0.029	0.035	37.228	0.000	0.000	0.000	0.000	0.000	0.000
70	A	203	ARG	1	0.885	0.955	31.565	0.168	0.168	0.000	0.000	0.000	0.000
71	A	204	MET	0	-0.027	-0.009	29.687	0.000	0.000	0.000	0.000	0.000	0.000
72	A	205	SER	0	0.032	0.028	28.422	-0.018	-0.018	0.000	0.000	0.000	0.000
73	A	206	LYS	1	1.042	1.022	19.528	0.420	0.420	0.000	0.000	0.000	0.000
74	A	207	THR	0	-0.023	-0.017	23.788	-0.033	-0.033	0.000	0.000	0.000	0.000
75	A	208	PHE	0	0.029	0.010	24.938	-0.009	-0.009	0.000	0.000	0.000	0.000
76	A	209	MET	0	0.026	0.017	24.231	0.003	0.003	0.000	0.000	0.000	0.000
77	A	210	THR	0	-0.037	-0.011	19.645	-0.034	-0.034	0.000	0.000	0.000	0.000
78	A	211	ALA	0	0.047	0.025	21.677	-0.019	-0.019	0.000	0.000	0.000	0.000
79	A	212	LEU	0	-0.027	-0.007	23.895	0.004	0.004	0.000	0.000	0.000	0.000
80	A	213	VAL	0	0.032	0.004	19.654	0.007	0.007	0.000	0.000	0.000	0.000
81	A	214	LEU	0	0.014	0.012	17.505	-0.014	-0.014	0.000	0.000	0.000	0.000
82	A	215	SER	0	0.002	-0.004	20.838	0.019	0.019	0.000	0.000	0.000	0.000
83	A	216	LEU	0	-0.066	-0.030	23.437	0.018	0.018	0.000	0.000	0.000	0.000
84	A	217	GLN	0	0.001	-0.002	16.285	0.013	0.013	0.000	0.000	0.000	0.000
85	A	218	ALA	0	-0.032	0.000	20.853	0.004	0.004	0.000	0.000	0.000	0.000
86	A	219	CYS	0	-0.046	0.002	22.392	0.031	0.031	0.000	0.000	0.000	0.000
87	A	220	GLY	0	0.003	-0.008	23.833	0.022	0.022	0.000	0.000	0.000	0.000
88	A	221	ARG	1	0.931	0.988	16.742	0.420	0.420	0.000	0.000	0.000	0.000
89	A	222	LEU	0	0.001	-0.004	22.396	0.022	0.022	0.000	0.000	0.000	0.000
90	A	223	TYR	0	-0.023	-0.008	20.061	-0.019	-0.019	0.000	0.000	0.000	0.000
91	A	224	VAL	0	0.020	0.011	23.792	0.010	0.010	0.000	0.000	0.000	0.000
92	A	225	GLY	0	-0.009	-0.016	26.894	0.000	0.000	0.000	0.000	0.000	0.000
93	A	226	GLN	0	-0.017	0.002	25.030	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	227	ARG	1	0.873	0.915	23.866	0.141	0.141	0.000	0.000	0.000	0.000
95	A	228	HIS	0	0.014	0.015	21.595	-0.010	-0.010	0.000	0.000	0.000	0.000
96	A	229	TYR	0	-0.016	-0.029	21.052	0.005	0.005	0.000	0.000	0.000	0.000
97	A	230	SER	0	0.059	0.056	18.646	0.010	0.010	0.000	0.000	0.000	0.000
98	A	231	ALA	0	0.012	-0.020	21.135	0.021	0.021	0.000	0.000	0.000	0.000
99	A	232	PHE	0	-0.027	-0.013	17.404	0.016	0.016	0.000	0.000	0.000	0.000
100	A	233	GLU	-1	-0.708	-0.808	17.900	-0.146	-0.146	0.000	0.000	0.000	0.000
101	A	234	CYS	0	-0.021	-0.002	21.386	0.023	0.023	0.000	0.000	0.000	0.000
102	A	235	ALA	0	0.008	-0.003	24.373	0.013	0.013	0.000	0.000	0.000	0.000
103	A	236	VAL	0	-0.023	0.000	20.954	0.011	0.011	0.000	0.000	0.000	0.000
104	A	237	LEU	0	-0.003	-0.001	23.735	0.014	0.014	0.000	0.000	0.000	0.000
105	A	238	CYS	0	-0.035	-0.014	26.252	0.012	0.012	0.000	0.000	0.000	0.000
106	A	239	LEU	0	-0.008	-0.002	26.376	0.007	0.007	0.000	0.000	0.000	0.000
107	A	240	TYR	0	-0.003	0.002	26.782	0.008	0.008	0.000	0.000	0.000	0.000
108	A	241	LEU	0	-0.001	-0.006	28.759	0.008	0.008	0.000	0.000	0.000	0.000
109	A	242	LEU	0	0.025	0.015	31.754	0.005	0.005	0.000	0.000	0.000	0.000
110	A	243	TYR	0	0.005	-0.005	31.475	0.005	0.005	0.000	0.000	0.000	0.000
111	A	244	ARG	1	0.862	0.931	32.578	0.037	0.037	0.000	0.000	0.000	0.000
112	A	245	ASN	0	0.016	0.003	34.367	0.007	0.007	0.000	0.000	0.000	0.000
113	A	246	THR	0	-0.065	-0.033	36.373	0.001	0.001	0.000	0.000	0.000	0.000
114	A	247	HIS	0	-0.030	-0.014	35.449	0.001	0.001	0.000	0.000	0.000	0.000
115	A	248	GLY	0	-0.014	-0.013	35.791	0.003	0.003	0.000	0.000	0.000	0.000
116	A	249	ALA	0	-0.008	0.006	34.792	0.003	0.003	0.000	0.000	0.000	0.000
117	A	250	ALA	0	-0.073	-0.032	36.730	0.001	0.001	0.000	0.000	0.000	0.000
118	A	251	ASP	-1	-0.932	-0.967	35.479	-0.018	-0.018	0.000	0.000	0.000	0.000
119	A	252	ASP	-1	-0.900	-0.940	35.637	0.000	0.000	0.000	0.000	0.000	0.000
120	A	253	SER	0	-0.002	-0.017	32.062	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	254	ASP	-1	-0.913	-0.949	29.830	0.013	0.013	0.000	0.000	0.000	0.000
122	A	255	ARG	1	0.930	0.961	28.764	0.006	0.006	0.000	0.000	0.000	0.000
123	A	256	ALA	0	0.014	0.032	29.097	-0.010	-0.010	0.000	0.000	0.000	0.000
124	A	257	PRO	0	-0.076	-0.046	24.900	0.004	0.004	0.000	0.000	0.000	0.000
125	A	258	VAL	0	0.046	0.020	22.717	0.003	0.003	0.000	0.000	0.000	0.000
126	A	259	THR	0	-0.039	-0.029	19.160	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	260	PHE	0	0.043	0.009	17.327	-0.011	-0.011	0.000	0.000	0.000	0.000
128	A	261	GLY	0	-0.005	-0.009	17.365	-0.022	-0.022	0.000	0.000	0.000	0.000
129	A	262	ASP	-1	-0.780	-0.863	17.977	-0.028	-0.028	0.000	0.000	0.000	0.000
130	A	263	LEU	0	-0.067	-0.031	21.376	-0.011	-0.011	0.000	0.000	0.000	0.000
131	A	264	LEU	0	-0.014	0.001	16.432	-0.010	-0.010	0.000	0.000	0.000	0.000
132	A	265	GLY	0	0.031	0.022	20.397	-0.012	-0.012	0.000	0.000	0.000	0.000
133	A	266	ARG	1	0.772	0.864	21.278	0.043	0.043	0.000	0.000	0.000	0.000
134	A	267	LEU	0	0.057	0.028	21.670	0.007	0.007	0.000	0.000	0.000	0.000
135	A	268	PRO	0	0.038	0.005	24.376	0.005	0.005	0.000	0.000	0.000	0.000
136	A	269	ARG	1	0.962	0.995	27.181	0.073	0.073	0.000	0.000	0.000	0.000
137	A	270	TYR	0	0.010	0.006	25.593	0.010	0.010	0.000	0.000	0.000	0.000
138	A	271	LEU	0	-0.007	0.001	25.843	0.002	0.002	0.000	0.000	0.000	0.000
139	A	272	ALA	0	0.003	0.003	30.102	0.003	0.003	0.000	0.000	0.000	0.000
140	A	273	CYS	0	-0.050	0.000	32.771	0.005	0.005	0.000	0.000	0.000	0.000
141	A	274	LEU	0	0.034	0.011	31.479	0.003	0.003	0.000	0.000	0.000	0.000
142	A	275	ALA	0	-0.027	-0.016	34.166	0.003	0.003	0.000	0.000	0.000	0.000
143	A	276	ALA	0	-0.038	-0.018	35.951	0.003	0.003	0.000	0.000	0.000	0.000
144	A	277	VAL	0	-0.017	-0.008	37.523	0.004	0.004	0.000	0.000	0.000	0.000
145	A	278	ILE	0	-0.111	-0.038	36.572	0.001	0.001	0.000	0.000	0.000	0.000
146	A	279	GLY	0	0.078	0.053	39.675	0.004	0.004	0.000	0.000	0.000	0.000
147	A	280	THR	0	-0.089	-0.067	40.369	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	281	GLU	-1	-0.911	-0.959	42.857	-0.058	-0.058	0.000	0.000	0.000	0.000
149	A	282	GLY	0	0.040	0.037	45.805	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	283	GLY	0	-0.081	-0.052	46.874	0.001	0.001	0.000	0.000	0.000	0.000
151	A	284	ARG	1	0.891	0.931	44.682	0.067	0.067	0.000	0.000	0.000	0.000
152	A	285	PRO	0	0.108	0.073	40.507	0.000	0.000	0.000	0.000	0.000	0.000
153	A	286	GLN	0	-0.006	-0.019	41.190	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	287	TYR	0	-0.008	0.002	34.878	0.001	0.001	0.000	0.000	0.000	0.000
155	A	288	ARG	1	0.889	0.938	37.073	0.083	0.083	0.000	0.000	0.000	0.000
156	A	289	TYR	0	0.021	0.008	32.914	0.008	0.008	0.000	0.000	0.000	0.000
157	A	290	ARG	1	0.854	0.929	39.675	0.064	0.064	0.000	0.000	0.000	0.000
158	A	291	ASP	-1	-0.864	-0.934	40.011	-0.094	-0.094	0.000	0.000	0.000	0.000
159	A	292	ASP	-1	-0.913	-0.944	42.252	-0.066	-0.066	0.000	0.000	0.000	0.000
160	A	293	LYS	1	0.869	0.933	43.622	0.061	0.061	0.000	0.000	0.000	0.000
161	A	294	LEU	0	-0.010	0.001	37.534	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	295	PRO	0	-0.008	0.004	37.602	0.002	0.002	0.000	0.000	0.000	0.000
163	A	296	LYS	1	0.981	0.983	39.289	0.074	0.074	0.000	0.000	0.000	0.000
164	A	297	THR	0	-0.086	-0.059	37.773	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	298	GLN	0	0.019	0.026	34.663	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	299	PHE	0	0.009	0.017	29.535	0.004	0.004	0.000	0.000	0.000	0.000
167	A	300	ALA	0	0.029	0.018	30.672	0.005	0.005	0.000	0.000	0.000	0.000
168	A	301	ALA	0	-0.001	0.006	32.557	0.005	0.005	0.000	0.000	0.000	0.000
169	A	302	GLY	0	0.008	-0.008	34.495	0.000	0.000	0.000	0.000	0.000	0.000
170	A	303	GLY	0	0.001	0.006	35.268	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	304	GLY	0	0.018	0.018	33.905	0.004	0.004	0.000	0.000	0.000	0.000
172	A	305	ARG	1	0.935	0.961	34.924	0.049	0.049	0.000	0.000	0.000	0.000
173	A	306	TYR	0	-0.068	-0.066	33.770	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	307	GLU	-1	-0.884	-0.935	39.332	-0.054	-0.054	0.000	0.000	0.000	0.000
175	A	308	HIS	0	0.077	0.038	42.360	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	309	GLY	0	-0.026	-0.028	43.308	0.000	0.000	0.000	0.000	0.000	0.000
177	A	310	ALA	0	-0.039	-0.016	40.162	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	311	LEU	0	0.001	-0.017	35.153	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	312	ALA	0	0.020	-0.002	38.985	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	313	SER	0	-0.003	0.000	41.115	0.002	0.002	0.000	0.000	0.000	0.000
181	A	314	HIS	0	0.023	0.037	34.582	0.005	0.005	0.000	0.000	0.000	0.000
182	A	315	ILE	0	0.022	0.003	37.435	0.002	0.002	0.000	0.000	0.000	0.000
183	A	316	VAL	0	0.020	0.028	32.448	0.003	0.003	0.000	0.000	0.000	0.000
184	A	317	ILE	0	0.018	0.006	34.675	0.003	0.003	0.000	0.000	0.000	0.000
185	A	318	ALA	0	0.003	-0.001	36.747	0.005	0.005	0.000	0.000	0.000	0.000
186	A	319	THR	0	-0.008	-0.017	37.191	0.005	0.005	0.000	0.000	0.000	0.000
187	A	320	LEU	0	0.007	-0.011	32.243	0.003	0.003	0.000	0.000	0.000	0.000
188	A	321	MET	0	-0.065	-0.011	36.590	0.005	0.005	0.000	0.000	0.000	0.000
189	A	322	HIS	0	-0.034	-0.006	39.545	0.004	0.004	0.000	0.000	0.000	0.000
190	A	323	HIS	0	-0.003	-0.009	38.288	0.005	0.005	0.000	0.000	0.000	0.000
191	A	324	GLY	0	0.026	0.014	38.715	0.001	0.001	0.000	0.000	0.000	0.000
192	A	325	VAL	0	-0.051	0.001	32.565	0.001	0.001	0.000	0.000	0.000	0.000
193	A	326	LEU	0	-0.037	-0.024	33.493	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	327	PRO	0	0.026	0.011	35.464	0.003	0.003	0.000	0.000	0.000	0.000
195	A	328	ALA	0	0.039	0.026	38.735	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	329	ALA	0	0.001	-0.007	40.271	0.000	0.000	0.000	0.000	0.000	0.000
197	A	330	PRO	0	-0.061	-0.023	39.638	0.004	0.004	0.000	0.000	0.000	0.000
198	A	331	GLY	0	0.005	0.004	42.499	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	332	ASP	-1	-0.952	-0.985	45.503	-0.046	-0.046	0.000	0.000	0.000	0.000
200	A	333	VAL	0	-0.006	-0.005	47.969	0.001	0.001	0.000	0.000	0.000	0.000
201	A	334	PRO	0	-0.040	-0.020	49.924	0.001	0.001	0.000	0.000	0.000	0.000
202	A	335	NME	0	0.023	0.026	49.847	0.001	0.001	0.000	0.000	0.000	0.000
203	A	345	ACE	0	0.009	-0.006	35.432	0.001	0.001	0.000	0.000	0.000	0.000
204	A	346	VAL	0	0.007	-0.006	36.026	0.000	0.000	0.000	0.000	0.000	0.000
205	A	347	ALA	0	0.023	0.027	36.245	0.000	0.000	0.000	0.000	0.000	0.000
206	A	348	HIS	0	0.000	-0.011	36.617	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	349	HIS	0	0.017	0.007	38.118	0.000	0.000	0.000	0.000	0.000	0.000
208	A	350	ASP	-1	-0.834	-0.911	33.300	-0.053	-0.053	0.000	0.000	0.000	0.000
209	A	351	ASP	-1	-0.823	-0.933	33.609	-0.029	-0.029	0.000	0.000	0.000	0.000
210	A	352	ILE	0	-0.007	0.003	28.898	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	353	ASN	0	0.053	0.036	28.916	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	354	ARG	1	0.858	0.933	29.046	0.021	0.021	0.000	0.000	0.000	0.000
213	A	355	ALA	0	0.014	-0.001	27.749	0.006	0.006	0.000	0.000	0.000	0.000
214	A	356	ALA	0	0.022	0.009	24.930	0.001	0.001	0.000	0.000	0.000	0.000
215	A	357	ALA	0	-0.043	-0.021	24.405	0.005	0.005	0.000	0.000	0.000	0.000
216	A	358	ALA	0	-0.024	-0.020	25.302	0.009	0.009	0.000	0.000	0.000	0.000
217	A	359	PHE	0	-0.020	-0.017	22.251	0.006	0.006	0.000	0.000	0.000	0.000
218	A	360	LEU	0	-0.043	-0.025	18.639	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	361	SER	0	-0.033	0.006	20.444	0.012	0.012	0.000	0.000	0.000	0.000
220	A	362	ARG	1	0.806	0.855	16.968	0.117	0.117	0.000	0.000	0.000	0.000
221	A	363	GLY	0	-0.035	-0.010	22.433	0.001	0.001	0.000	0.000	0.000	0.000
222	A	364	HIS	0	0.015	0.020	22.962	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	365	ASN	0	-0.006	0.004	26.678	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	366	LEU	0	-0.021	-0.010	25.705	-0.008	-0.008	0.000	0.000	0.000	0.000
225	A	367	PHE	0	0.033	0.012	28.989	0.003	0.003	0.000	0.000	0.000	0.000
226	A	368	LEU	0	0.085	0.024	28.577	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	369	TRP	0	-0.028	-0.041	32.107	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	370	GLU	-1	-0.978	-1.001	34.071	-0.042	-0.042	0.000	0.000	0.000	0.000
229	A	371	ASP	-1	-0.809	-0.888	28.565	-0.107	-0.107	0.000	0.000	0.000	0.000
230	A	372	GLN	0	0.028	-0.016	31.323	-0.010	-0.010	0.000	0.000	0.000	0.000
231	A	373	THR	0	0.015	0.034	28.949	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	374	LEU	0	0.033	0.021	24.886	-0.010	-0.010	0.000	0.000	0.000	0.000
233	A	375	LEU	0	-0.014	0.029	28.490	-0.007	-0.007	0.000	0.000	0.000	0.000
234	A	376	ARG	1	0.842	0.902	31.119	0.115	0.115	0.000	0.000	0.000	0.000
235	A	377	ALA	0	0.017	0.006	26.377	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	378	THR	0	0.000	-0.015	26.941	-0.013	-0.013	0.000	0.000	0.000	0.000
237	A	379	ALA	0	0.027	0.013	27.988	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	380	ASN	0	-0.034	-0.022	28.826	0.006	0.006	0.000	0.000	0.000	0.000
239	A	381	THR	0	0.030	0.007	23.549	-0.014	-0.014	0.000	0.000	0.000	0.000
240	A	382	ILE	0	0.018	0.011	26.487	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	383	THR	0	-0.018	-0.022	28.534	0.005	0.005	0.000	0.000	0.000	0.000
242	A	384	ALA	0	-0.028	-0.025	26.247	0.000	0.000	0.000	0.000	0.000	0.000
243	A	385	LEU	0	0.010	0.001	22.820	-0.007	-0.007	0.000	0.000	0.000	0.000
244	A	386	GLY	0	0.039	0.027	26.710	0.003	0.003	0.000	0.000	0.000	0.000
245	A	387	VAL	0	-0.028	-0.018	29.722	0.005	0.005	0.000	0.000	0.000	0.000
246	A	388	ILE	0	-0.005	-0.003	23.502	0.001	0.001	0.000	0.000	0.000	0.000
247	A	389	GLN	0	-0.012	-0.004	27.594	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	390	ARG	1	0.904	0.948	28.917	0.120	0.120	0.000	0.000	0.000	0.000
249	A	391	LEU	0	-0.105	-0.057	28.819	0.004	0.004	0.000	0.000	0.000	0.000
250	A	392	LEU	0	-0.045	-0.022	24.644	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	393	ALA	0	0.004	0.020	29.267	0.004	0.004	0.000	0.000	0.000	0.000
252	A	394	ASN	0	-0.155	-0.086	32.132	0.005	0.005	0.000	0.000	0.000	0.000
253	A	395	GLY	0	0.024	0.039	30.736	0.002	0.002	0.000	0.000	0.000	0.000
254	A	396	ASN	0	0.021	-0.007	31.191	0.000	0.000	0.000	0.000	0.000	0.000
255	A	397	VAL	0	-0.036	-0.029	26.508	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	398	TYR	0	0.005	-0.014	26.944	-0.011	-0.011	0.000	0.000	0.000	0.000
257	A	399	ALA	0	-0.041	0.001	30.950	0.008	0.008	0.000	0.000	0.000	0.000
258	A	400	ASP	-1	-0.865	-0.935	32.628	-0.104	-0.104	0.000	0.000	0.000	0.000
259	A	401	ARG	1	0.917	0.939	24.839	0.182	0.182	0.000	0.000	0.000	0.000
260	A	402	LEU	0	-0.020	-0.005	31.689	-0.010	-0.010	0.000	0.000	0.000	0.000
261	A	403	ASN	0	-0.059	-0.036	34.005	0.010	0.010	0.000	0.000	0.000	0.000
262	A	404	ASN	0	0.003	0.044	28.730	0.005	0.005	0.000	0.000	0.000	0.000
263	A	405	ARG	1	0.835	0.935	30.541	0.161	0.161	0.000	0.000	0.000	0.000
264	A	406	LEU	0	-0.022	0.001	23.056	-0.005	-0.005	0.000	0.000	0.000	0.000
265	A	407	GLN	0	-0.031	-0.037	27.112	0.009	0.009	0.000	0.000	0.000	0.000
266	A	408	LEU	0	0.061	0.015	20.298	0.000	0.000	0.000	0.000	0.000	0.000
267	A	409	GLY	0	0.021	0.021	23.125	-0.008	-0.008	0.000	0.000	0.000	0.000
268	A	410	MET	0	-0.058	-0.038	25.397	0.011	0.011	0.000	0.000	0.000	0.000
269	A	411	LEU	0	-0.053	-0.028	22.954	0.000	0.000	0.000	0.000	0.000	0.000
270	A	412	ILE	0	0.007	0.008	17.734	-0.013	-0.013	0.000	0.000	0.000	0.000
271	A	413	PRO	0	-0.038	-0.031	21.735	0.009	0.009	0.000	0.000	0.000	0.000
272	A	414	GLY	0	0.046	0.030	22.897	0.001	0.001	0.000	0.000	0.000	0.000
273	A	415	ALA	0	-0.029	0.007	17.527	0.011	0.011	0.000	0.000	0.000	0.000
274	A	416	VAL	0	-0.032	-0.028	18.791	-0.024	-0.024	0.000	0.000	0.000	0.000
275	A	417	NME	0	0.014	0.021	21.249	0.024	0.024	0.000	0.000	0.000	0.000
276	A	425	ACE	0	0.025	0.000	33.882	0.000	0.000	0.000	0.000	0.000	0.000
277	A	426	SER	0	-0.062	-0.040	30.189	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	427	GLY	0	0.062	0.026	31.156	0.005	0.005	0.000	0.000	0.000	0.000
279	A	428	SER	0	-0.034	0.000	28.001	0.003	0.003	0.000	0.000	0.000	0.000
280	A	429	ASP	-1	-0.869	-0.921	29.992	-0.062	-0.062	0.000	0.000	0.000	0.000
281	A	430	SER	0	-0.088	-0.056	28.282	-0.005	-0.005	0.000	0.000	0.000	0.000
282	A	431	GLY	0	0.029	0.015	29.492	-0.004	-0.004	0.000	0.000	0.000	0.000
283	A	432	ALA	0	-0.023	-0.005	32.169	0.001	0.001	0.000	0.000	0.000	0.000
284	A	433	ILE	0	0.039	0.007	33.569	-0.007	-0.007	0.000	0.000	0.000	0.000
285	A	434	LYS	1	0.908	0.973	34.533	0.074	0.074	0.000	0.000	0.000	0.000
286	A	435	SER	0	0.020	-0.005	30.840	0.004	0.004	0.000	0.000	0.000	0.000
287	A	436	GLY	0	0.054	0.044	31.940	0.001	0.001	0.000	0.000	0.000	0.000
288	A	437	ASP	-1	-0.821	-0.915	28.188	-0.122	-0.122	0.000	0.000	0.000	0.000
289	A	438	ASN	0	0.048	0.002	26.969	-0.007	-0.007	0.000	0.000	0.000	0.000
290	A	439	ASN	0	-0.011	-0.004	25.002	-0.008	-0.008	0.000	0.000	0.000	0.000
291	A	440	LEU	0	0.037	0.025	23.220	-0.020	-0.020	0.000	0.000	0.000	0.000
292	A	441	GLU	-1	-0.936	-0.979	22.619	-0.119	-0.119	0.000	0.000	0.000	0.000
293	A	442	ALA	0	-0.025	-0.016	21.213	-0.005	-0.005	0.000	0.000	0.000	0.000
294	A	443	LEU	0	0.050	0.029	18.710	-0.024	-0.024	0.000	0.000	0.000	0.000
295	A	444	CYS	0	-0.060	-0.021	17.732	-0.042	-0.042	0.000	0.000	0.000	0.000
296	A	445	ALA	0	0.020	0.007	17.155	-0.021	-0.021	0.000	0.000	0.000	0.000
297	A	446	ASN	0	-0.005	-0.009	14.987	0.005	0.005	0.000	0.000	0.000	0.000
298	A	447	TYR	0	0.009	-0.025	14.081	-0.090	-0.090	0.000	0.000	0.000	0.000
299	A	448	VAL	0	-0.007	-0.014	13.490	-0.065	-0.065	0.000	0.000	0.000	0.000
300	A	449	LEU	0	-0.020	0.004	13.404	-0.029	-0.029	0.000	0.000	0.000	0.000
301	A	450	PRO	0	-0.032	-0.008	9.696	0.009	0.009	0.000	0.000	0.000	0.000
302	A	451	LEU	0	0.018	0.000	9.033	-0.128	-0.128	0.000	0.000	0.000	0.000
303	A	452	TYR	0	-0.061	-0.053	10.414	-0.015	-0.015	0.000	0.000	0.000	0.000
304	A	453	ARG	1	0.918	0.946	9.360	0.144	0.144	0.000	0.000	0.000	0.000
305	A	454	ALA	0	-0.008	0.007	6.126	0.080	0.080	0.000	0.000	0.000	0.000
306	A	455	ASP	-1	-0.882	-0.950	7.310	-0.609	-0.609	0.000	0.000	0.000	0.000
307	A	456	PRO	0	0.000	0.005	10.417	0.037	0.037	0.000	0.000	0.000	0.000
308	A	457	ALA	0	-0.049	-0.019	13.674	0.055	0.055	0.000	0.000	0.000	0.000
309	A	458	VAL	0	-0.054	-0.006	13.495	0.020	0.020	0.000	0.000	0.000	0.000
310	A	459	GLU	-1	-0.778	-0.915	15.537	-0.183	-0.183	0.000	0.000	0.000	0.000
311	A	460	LEU	0	0.009	-0.002	18.560	-0.035	-0.035	0.000	0.000	0.000	0.000
312	A	461	THR	0	-0.023	-0.008	20.432	-0.010	-0.010	0.000	0.000	0.000	0.000
313	A	462	GLN	0	0.033	0.018	15.352	0.038	0.038	0.000	0.000	0.000	0.000
314	A	463	LEU	0	0.010	0.027	14.742	-0.049	-0.049	0.000	0.000	0.000	0.000
315	A	464	PHE	0	0.003	-0.021	17.438	-0.010	-0.010	0.000	0.000	0.000	0.000
316	A	465	PRO	0	0.054	0.035	19.419	0.048	0.048	0.000	0.000	0.000	0.000
317	A	466	GLY	0	0.034	0.012	22.348	0.031	0.031	0.000	0.000	0.000	0.000
318	A	467	LEU	0	-0.015	-0.008	24.374	0.028	0.028	0.000	0.000	0.000	0.000
319	A	468	ALA	0	0.033	0.012	25.185	0.023	0.023	0.000	0.000	0.000	0.000
320	A	469	ALA	0	0.019	0.013	26.782	0.020	0.020	0.000	0.000	0.000	0.000
321	A	470	LEU	0	-0.028	-0.006	28.752	0.019	0.019	0.000	0.000	0.000	0.000
322	A	471	CYS	0	-0.053	-0.019	29.473	0.017	0.017	0.000	0.000	0.000	0.000
323	A	472	LEU	0	0.015	0.007	29.196	0.014	0.014	0.000	0.000	0.000	0.000
324	A	473	ASP	-1	-0.898	-0.935	32.711	-0.136	-0.136	0.000	0.000	0.000	0.000
325	A	474	ALA	0	-0.044	-0.008	34.677	0.011	0.011	0.000	0.000	0.000	0.000
326	A	475	GLN	0	-0.029	-0.005	35.410	0.016	0.016	0.000	0.000	0.000	0.000
327	A	476	ALA	0	-0.025	-0.031	38.012	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	477	GLY	0	0.059	0.047	38.457	0.002	0.002	0.000	0.000	0.000	0.000
329	A	478	ARG	1	0.925	0.966	39.246	0.108	0.108	0.000	0.000	0.000	0.000
330	A	479	PRO	0	0.002	-0.003	41.059	0.001	0.001	0.000	0.000	0.000	0.000
331	A	480	VAL	0	-0.003	-0.016	44.558	0.002	0.002	0.000	0.000	0.000	0.000
332	A	481	GLY	0	0.037	0.028	47.642	0.000	0.000	0.000	0.000	0.000	0.000
333	A	482	SER	0	-0.042	-0.028	50.017	0.002	0.002	0.000	0.000	0.000	0.000
334	A	483	THR	0	0.020	0.000	52.073	0.001	0.001	0.000	0.000	0.000	0.000
335	A	484	ARG	1	0.957	0.986	55.704	0.056	0.056	0.000	0.000	0.000	0.000
336	A	485	ARG	1	0.956	0.994	47.768	0.080	0.080	0.000	0.000	0.000	0.000
337	A	486	VAL	0	0.036	-0.010	48.976	0.000	0.000	0.000	0.000	0.000	0.000
338	A	487	VAL	0	-0.017	0.013	49.530	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	488	ASP	-1	-0.773	-0.870	44.614	-0.103	-0.103	0.000	0.000	0.000	0.000
340	A	489	MET	0	0.017	0.008	44.885	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	490	SER	0	-0.051	-0.054	42.816	-0.005	-0.005	0.000	0.000	0.000	0.000
342	A	491	SER	0	0.005	-0.011	37.299	-0.003	-0.003	0.000	0.000	0.000	0.000
343	A	492	GLY	0	0.058	0.010	37.679	-0.005	-0.005	0.000	0.000	0.000	0.000
344	A	493	ALA	0	-0.023	0.004	38.179	-0.004	-0.004	0.000	0.000	0.000	0.000
345	A	494	ARG	1	0.794	0.900	38.030	0.128	0.128	0.000	0.000	0.000	0.000
346	A	495	GLN	0	-0.011	-0.006	33.826	-0.008	-0.008	0.000	0.000	0.000	0.000
347	A	496	ALA	0	0.025	0.018	34.539	-0.009	-0.009	0.000	0.000	0.000	0.000
348	A	497	ALA	0	-0.015	-0.006	33.317	-0.003	-0.003	0.000	0.000	0.000	0.000
349	A	498	LEU	0	0.045	0.017	27.895	-0.007	-0.007	0.000	0.000	0.000	0.000
350	A	499	VAL	0	0.002	0.011	30.435	-0.011	-0.011	0.000	0.000	0.000	0.000
351	A	500	ARG	1	0.920	0.963	32.129	0.134	0.134	0.000	0.000	0.000	0.000
352	A	501	LEU	0	0.019	0.015	26.162	0.000	0.000	0.000	0.000	0.000	0.000
353	A	502	THR	0	0.029	0.005	27.246	-0.017	-0.017	0.000	0.000	0.000	0.000
354	A	503	ALA	0	-0.014	-0.015	28.360	-0.007	-0.007	0.000	0.000	0.000	0.000
355	A	504	LEU	0	0.001	-0.007	29.158	0.001	0.001	0.000	0.000	0.000	0.000
356	A	505	GLU	-1	-0.940	-0.963	22.914	-0.331	-0.331	0.000	0.000	0.000	0.000
357	A	506	LEU	0	-0.041	-0.028	26.104	-0.004	-0.004	0.000	0.000	0.000	0.000
358	A	507	ILE	0	-0.001	-0.015	27.906	0.003	0.003	0.000	0.000	0.000	0.000
359	A	508	ASN	0	-0.024	-0.022	26.747	0.016	0.016	0.000	0.000	0.000	0.000
360	A	509	ARG	1	0.915	0.992	19.594	0.346	0.346	0.000	0.000	0.000	0.000
361	A	510	THR	0	-0.040	-0.021	25.790	0.002	0.002	0.000	0.000	0.000	0.000
362	A	511	ARG	1	0.920	0.945	28.341	0.125	0.125	0.000	0.000	0.000	0.000
363	A	512	THR	0	0.021	-0.011	29.371	0.008	0.008	0.000	0.000	0.000	0.000
364	A	513	ASN	0	-0.056	-0.038	30.897	0.006	0.006	0.000	0.000	0.000	0.000
365	A	514	PRO	0	0.029	0.024	29.902	0.000	0.000	0.000	0.000	0.000	0.000
366	A	515	THR	0	0.016	0.055	30.059	0.006	0.006	0.000	0.000	0.000	0.000
367	A	516	PRO	0	0.038	0.022	30.511	-0.006	-0.006	0.000	0.000	0.000	0.000
368	A	517	VAL	0	0.088	0.038	27.763	-0.004	-0.004	0.000	0.000	0.000	0.000
369	A	518	GLY	0	0.023	0.013	30.042	-0.005	-0.005	0.000	0.000	0.000	0.000
370	A	519	GLU	-1	-0.946	-0.988	32.917	-0.130	-0.130	0.000	0.000	0.000	0.000
371	A	520	VAL	0	0.019	0.000	26.584	-0.003	-0.003	0.000	0.000	0.000	0.000
372	A	521	ILE	0	-0.001	0.005	28.571	-0.008	-0.008	0.000	0.000	0.000	0.000
373	A	522	HIS	0	0.027	0.037	30.145	-0.005	-0.005	0.000	0.000	0.000	0.000
374	A	523	ALA	0	-0.038	-0.030	30.801	0.001	0.001	0.000	0.000	0.000	0.000
375	A	524	HIS	0	-0.025	-0.021	25.124	0.006	0.006	0.000	0.000	0.000	0.000
376	A	525	ASP	-1	-0.765	-0.890	29.086	-0.149	-0.149	0.000	0.000	0.000	0.000
377	A	526	ALA	0	-0.070	-0.034	31.362	0.004	0.004	0.000	0.000	0.000	0.000
378	A	527	LEU	0	-0.011	-0.008	27.439	0.004	0.004	0.000	0.000	0.000	0.000
379	A	528	ALA	0	0.038	0.029	28.552	0.000	0.000	0.000	0.000	0.000	0.000
380	A	529	ILE	0	-0.019	-0.011	29.960	0.004	0.004	0.000	0.000	0.000	0.000
381	A	530	GLN	0	-0.051	-0.031	33.498	0.009	0.009	0.000	0.000	0.000	0.000
382	A	531	TYR	0	0.027	0.006	26.806	0.001	0.001	0.000	0.000	0.000	0.000
383	A	532	GLU	-1	-0.741	-0.836	31.335	-0.123	-0.123	0.000	0.000	0.000	0.000
384	A	533	GLN	0	-0.010	-0.009	32.590	0.005	0.005	0.000	0.000	0.000	0.000
385	A	534	GLY	0	0.000	-0.013	34.368	0.006	0.006	0.000	0.000	0.000	0.000
386	A	535	LEU	0	-0.018	-0.011	29.519	0.003	0.003	0.000	0.000	0.000	0.000
387	A	536	GLY	0	0.048	0.028	32.903	0.005	0.005	0.000	0.000	0.000	0.000
388	A	537	LEU	0	-0.068	-0.036	36.083	0.007	0.007	0.000	0.000	0.000	0.000
389	A	538	LEU	0	-0.043	-0.026	31.941	0.005	0.005	0.000	0.000	0.000	0.000
390	A	539	ALA	0	-0.003	-0.009	34.051	0.003	0.003	0.000	0.000	0.000	0.000
391	A	540	GLN	0	0.015	0.018	35.602	0.009	0.009	0.000	0.000	0.000	0.000
392	A	541	GLN	0	-0.004	0.042	38.301	0.003	0.003	0.000	0.000	0.000	0.000
393	A	542	ALA	0	0.058	0.028	38.879	-0.003	-0.003	0.000	0.000	0.000	0.000
394	A	543	ARG	1	0.916	0.946	39.283	0.081	0.081	0.000	0.000	0.000	0.000
395	A	544	ILE	0	0.047	0.029	32.984	0.001	0.001	0.000	0.000	0.000	0.000
396	A	545	GLY	0	0.045	0.019	34.670	-0.008	-0.008	0.000	0.000	0.000	0.000
397	A	546	LEU	0	0.058	0.036	32.796	0.005	0.005	0.000	0.000	0.000	0.000
398	A	547	GLY	0	0.043	0.025	35.187	0.004	0.004	0.000	0.000	0.000	0.000
399	A	548	SER	0	-0.044	-0.034	38.615	0.003	0.003	0.000	0.000	0.000	0.000
400	A	549	ASN	0	-0.086	-0.034	36.928	0.006	0.006	0.000	0.000	0.000	0.000
401	A	550	THR	0	0.089	0.054	37.405	-0.007	-0.007	0.000	0.000	0.000	0.000
402	A	551	LYS	1	0.996	0.980	37.585	0.097	0.097	0.000	0.000	0.000	0.000
403	A	552	ARG	1	0.849	0.911	36.249	0.125	0.125	0.000	0.000	0.000	0.000
404	A	553	PHE	0	0.072	0.025	30.857	-0.004	-0.004	0.000	0.000	0.000	0.000
405	A	554	SER	0	0.033	0.041	33.337	-0.011	-0.011	0.000	0.000	0.000	0.000
406	A	555	ALA	0	-0.026	-0.003	34.934	-0.005	-0.005	0.000	0.000	0.000	0.000
407	A	556	PHE	0	-0.036	-0.026	30.093	-0.006	-0.006	0.000	0.000	0.000	0.000
408	A	557	ASN	0	-0.069	-0.063	29.751	0.000	0.000	0.000	0.000	0.000	0.000
409	A	558	VAL	0	-0.016	0.004	28.716	-0.009	-0.009	0.000	0.000	0.000	0.000
410	A	559	SER	0	-0.097	-0.056	31.327	0.015	0.015	0.000	0.000	0.000	0.000
411	A	560	SER	0	0.044	0.001	30.755	0.006	0.006	0.000	0.000	0.000	0.000
412	A	561	ASP	-1	-0.797	-0.922	30.188	-0.152	-0.152	0.000	0.000	0.000	0.000
413	A	562	TYR	0	-0.115	-0.096	23.501	-0.011	-0.011	0.000	0.000	0.000	0.000
414	A	563	ASP	-1	-0.698	-0.857	26.013	-0.221	-0.221	0.000	0.000	0.000	0.000
415	A	564	MET	0	-0.022	0.000	26.330	-0.018	-0.018	0.000	0.000	0.000	0.000
416	A	565	LEU	0	0.017	0.005	22.853	-0.015	-0.015	0.000	0.000	0.000	0.000
417	A	566	TYR	0	0.035	-0.001	19.285	-0.046	-0.046	0.000	0.000	0.000	0.000
418	A	567	PHE	0	-0.010	0.001	21.946	-0.031	-0.031	0.000	0.000	0.000	0.000
419	A	568	LEU	0	-0.049	-0.022	23.237	-0.014	-0.014	0.000	0.000	0.000	0.000
420	A	569	CYS	0	-0.020	0.013	17.851	-0.006	-0.006	0.000	0.000	0.000	0.000
421	A	570	LEU	0	-0.019	0.003	18.173	-0.047	-0.047	0.000	0.000	0.000	0.000
422	A	571	GLY	0	0.037	0.013	20.311	-0.010	-0.010	0.000	0.000	0.000	0.000
423	A	572	PHE	0	-0.042	-0.001	20.561	0.040	0.040	0.000	0.000	0.000	0.000
424	A	573	ILE	0	0.050	0.031	24.160	-0.020	-0.020	0.000	0.000	0.000	0.000
425	A	574	PRO	0	-0.046	-0.004	23.013	0.023	0.023	0.000	0.000	0.000	0.000
426	A	575	GLN	0	0.067	0.026	26.314	0.006	0.006	0.000	0.000	0.000	0.000
427	A	576	TYR	0	-0.075	-0.050	24.470	0.006	0.006	0.000	0.000	0.000	0.000
428	A	577	LEU	0	-0.036	-0.028	30.146	0.009	0.009	0.000	0.000	0.000	0.000
429	A	1	NME	0	0.028	0.028	33.761	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:134:ALA )