FMO DATABASE

FMODB ID: 5386Z

Calculation Name: 2F5U-A-Xray372

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: 2023-06-19

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	OptAll
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	424
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7407606.864606
FMO2-HF: Nuclear repulsion	7245324.636016
FMO2-HF: Total energy	-162282.228589
FMO2-MP2: Total energy	-162754.60657

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.
-1.457	0.099	-0.014	-0.772	-0.769	0.004

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 : -0.013 / q_NPA : -0.010

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	-0.031	0.006	3.870	-0.067	1.433	-0.013	-0.769	-0.717	0.004
4	A	137	GLU	-1	-0.877	-0.942	6.661	-0.656	-0.656	0.000	0.000	0.000	0.000
5	A	138	VAL	0	-0.038	-0.005	9.280	0.141	0.141	0.000	0.000	0.000	0.000
6	A	139	GLN	0	-0.029	-0.022	12.663	0.032	0.032	0.000	0.000	0.000	0.000
7	A	140	ILE	0	-0.015	-0.004	16.361	0.024	0.024	0.000	0.000	0.000	0.000
8	A	141	VAL	0	0.010	-0.009	19.180	0.041	0.041	0.000	0.000	0.000	0.000
9	A	142	ARG	1	0.891	0.928	21.396	0.167	0.167	0.000	0.000	0.000	0.000
10	A	143	ASN	0	-0.033	-0.014	22.744	0.012	0.012	0.000	0.000	0.000	0.000
11	A	144	ASP	-1	-0.726	-0.800	20.432	-0.276	-0.276	0.000	0.000	0.000	0.000
12	A	145	PRO	0	0.019	0.007	17.382	0.003	0.003	0.000	0.000	0.000	0.000
13	A	146	PRO	0	0.007	0.010	13.110	-0.011	-0.011	0.000	0.000	0.000	0.000
14	A	147	LEU	0	-0.052	-0.022	13.524	0.015	0.015	0.000	0.000	0.000	0.000
15	A	148	ARG	1	0.819	0.861	4.485	1.486	1.542	-0.001	-0.003	-0.052	0.000
16	A	149	TYR	0	-0.057	-0.035	8.604	0.266	0.266	0.000	0.000	0.000	0.000
17	A	150	ASP	-1	-0.877	-0.933	6.318	-2.686	-2.686	0.000	0.000	0.000	0.000
18	A	151	THR	0	-0.061	-0.038	6.470	-0.434	-0.434	0.000	0.000	0.000	0.000
19	A	152	ASN	0	-0.023	-0.030	9.069	0.189	0.189	0.000	0.000	0.000	0.000
20	A	153	LEU	0	0.062	0.051	12.761	0.124	0.124	0.000	0.000	0.000	0.000
21	A	154	PRO	0	0.011	0.009	14.206	0.062	0.062	0.000	0.000	0.000	0.000
22	A	155	VAL	0	-0.008	-0.011	15.353	0.071	0.071	0.000	0.000	0.000	0.000
23	A	156	ASP	-1	-0.742	-0.871	11.259	-1.276	-1.276	0.000	0.000	0.000	0.000
24	A	157	LEU	0	-0.017	-0.007	14.405	0.074	0.074	0.000	0.000	0.000	0.000
25	A	158	LEU	0	-0.020	-0.020	17.281	0.072	0.072	0.000	0.000	0.000	0.000
26	A	159	HIS	0	-0.008	-0.015	15.449	0.073	0.073	0.000	0.000	0.000	0.000
27	A	160	MET	0	0.041	0.025	15.640	0.046	0.046	0.000	0.000	0.000	0.000
28	A	161	VAL	0	-0.001	0.004	18.273	0.053	0.053	0.000	0.000	0.000	0.000
29	A	162	TYR	0	-0.049	-0.065	21.504	0.040	0.040	0.000	0.000	0.000	0.000
30	A	163	ALA	0	-0.021	0.012	19.742	0.029	0.029	0.000	0.000	0.000	0.000
31	A	164	GLY	0	0.054	0.038	21.726	0.014	0.014	0.000	0.000	0.000	0.000
32	A	165	ARG	1	0.931	0.946	23.748	0.199	0.199	0.000	0.000	0.000	0.000
33	A	166	GLY	0	-0.026	-0.010	27.076	0.017	0.017	0.000	0.000	0.000	0.000
34	A	167	ALA	0	-0.024	0.008	25.875	0.005	0.005	0.000	0.000	0.000	0.000
35	A	168	THR	0	-0.010	-0.007	28.012	0.007	0.007	0.000	0.000	0.000	0.000
36	A	169	GLY	0	0.032	0.030	30.937	0.001	0.001	0.000	0.000	0.000	0.000
37	A	170	SER	0	-0.022	-0.015	34.390	0.001	0.001	0.000	0.000	0.000	0.000
38	A	171	SER	0	-0.081	-0.063	31.312	0.002	0.002	0.000	0.000	0.000	0.000
39	A	172	GLY	0	0.041	0.033	30.699	0.000	0.000	0.000	0.000	0.000	0.000
40	A	173	VAL	0	-0.001	0.007	25.501	0.001	0.001	0.000	0.000	0.000	0.000
41	A	174	VAL	0	-0.055	-0.031	28.769	0.009	0.009	0.000	0.000	0.000	0.000
42	A	175	PHE	0	0.079	0.017	24.573	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	176	GLY	0	0.035	0.040	29.879	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	177	THR	0	0.000	-0.017	33.293	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	178	TRP	0	-0.011	-0.004	30.211	0.002	0.002	0.000	0.000	0.000	0.000
46	A	179	TYR	0	0.036	-0.025	26.615	0.003	0.003	0.000	0.000	0.000	0.000
47	A	180	ARG	1	0.769	0.846	32.203	0.145	0.145	0.000	0.000	0.000	0.000
48	A	181	THR	0	-0.030	-0.016	35.042	0.006	0.006	0.000	0.000	0.000	0.000
49	A	182	ILE	0	0.003	0.002	31.687	0.007	0.007	0.000	0.000	0.000	0.000
50	A	183	GLN	0	0.020	0.026	31.472	-0.010	-0.010	0.000	0.000	0.000	0.000
51	A	184	ASP	-1	-0.772	-0.868	33.428	-0.135	-0.135	0.000	0.000	0.000	0.000
52	A	185	ARG	1	0.755	0.873	36.787	0.114	0.114	0.000	0.000	0.000	0.000
53	A	186	THR	0	-0.008	-0.029	31.662	0.003	0.003	0.000	0.000	0.000	0.000
54	A	187	ILE	0	-0.046	-0.013	34.672	0.004	0.004	0.000	0.000	0.000	0.000
55	A	188	THR	0	-0.056	-0.035	36.632	0.008	0.008	0.000	0.000	0.000	0.000
56	A	189	ASP	-1	-0.863	-0.929	38.271	-0.103	-0.103	0.000	0.000	0.000	0.000
57	A	190	PHE	0	-0.004	-0.003	35.241	0.003	0.003	0.000	0.000	0.000	0.000
58	A	191	PRO	0	0.075	0.047	35.894	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	192	LEU	0	-0.033	-0.011	35.482	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	193	THR	0	0.019	0.009	31.685	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	194	THR	0	-0.043	-0.037	32.060	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	195	ARG	1	0.882	0.947	33.502	0.094	0.094	0.000	0.000	0.000	0.000
63	A	196	SER	0	-0.012	-0.005	28.577	0.003	0.003	0.000	0.000	0.000	0.000
64	A	197	ALA	0	-0.016	-0.012	27.820	-0.019	-0.019	0.000	0.000	0.000	0.000
65	A	198	ASP	-1	-0.767	-0.850	29.121	-0.136	-0.136	0.000	0.000	0.000	0.000
66	A	199	PHE	0	0.044	0.015	30.899	-0.012	-0.012	0.000	0.000	0.000	0.000
67	A	200	ARG	1	0.861	0.932	32.965	0.136	0.136	0.000	0.000	0.000	0.000
68	A	201	ASP	-1	-0.793	-0.901	35.006	-0.131	-0.131	0.000	0.000	0.000	0.000
69	A	202	GLY	0	0.029	0.033	37.344	0.000	0.000	0.000	0.000	0.000	0.000
70	A	203	ARG	1	0.734	0.859	30.130	0.150	0.150	0.000	0.000	0.000	0.000
71	A	204	MET	0	0.001	0.021	29.812	0.001	0.001	0.000	0.000	0.000	0.000
72	A	205	SER	0	-0.013	-0.002	28.596	-0.013	-0.013	0.000	0.000	0.000	0.000
73	A	206	LYS	1	0.945	0.986	18.598	0.416	0.416	0.000	0.000	0.000	0.000
74	A	207	THR	0	0.007	0.008	23.494	-0.028	-0.028	0.000	0.000	0.000	0.000
75	A	208	PHE	0	0.054	0.025	24.476	-0.009	-0.009	0.000	0.000	0.000	0.000
76	A	209	MET	0	0.013	0.015	23.878	0.004	0.004	0.000	0.000	0.000	0.000
77	A	210	THR	0	-0.046	-0.026	19.294	-0.030	-0.030	0.000	0.000	0.000	0.000
78	A	211	ALA	0	0.042	0.026	21.863	-0.014	-0.014	0.000	0.000	0.000	0.000
79	A	212	LEU	0	-0.026	0.007	24.056	0.005	0.005	0.000	0.000	0.000	0.000
80	A	213	VAL	0	0.029	0.000	20.394	0.007	0.007	0.000	0.000	0.000	0.000
81	A	214	LEU	0	0.029	0.017	17.542	-0.014	-0.014	0.000	0.000	0.000	0.000
82	A	215	SER	0	-0.026	-0.022	21.334	0.018	0.018	0.000	0.000	0.000	0.000
83	A	216	LEU	0	-0.047	-0.019	23.813	0.017	0.017	0.000	0.000	0.000	0.000
84	A	217	GLN	0	-0.010	-0.015	16.345	0.019	0.019	0.000	0.000	0.000	0.000
85	A	218	ALA	0	-0.021	0.004	21.146	0.004	0.004	0.000	0.000	0.000	0.000
86	A	219	CYS	0	-0.078	-0.023	22.783	0.027	0.027	0.000	0.000	0.000	0.000
87	A	220	GLY	0	0.033	0.012	24.162	0.022	0.022	0.000	0.000	0.000	0.000
88	A	221	ARG	1	0.879	0.951	16.335	0.387	0.387	0.000	0.000	0.000	0.000
89	A	222	LEU	0	0.020	0.014	22.846	0.015	0.015	0.000	0.000	0.000	0.000
90	A	223	TYR	0	0.005	0.012	20.322	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	224	VAL	0	0.013	0.011	24.207	0.011	0.011	0.000	0.000	0.000	0.000
92	A	225	GLY	0	0.024	0.014	26.763	0.003	0.003	0.000	0.000	0.000	0.000
93	A	226	GLN	0	-0.022	0.005	25.538	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	227	ARG	1	0.818	0.872	24.126	0.124	0.124	0.000	0.000	0.000	0.000
95	A	228	HIS	0	0.005	-0.001	21.772	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	229	TYR	0	-0.012	-0.027	21.390	0.005	0.005	0.000	0.000	0.000	0.000
97	A	230	SER	0	0.013	0.028	19.601	0.012	0.012	0.000	0.000	0.000	0.000
98	A	231	ALA	0	0.043	-0.012	21.755	0.017	0.017	0.000	0.000	0.000	0.000
99	A	232	PHE	0	-0.028	-0.018	17.975	0.012	0.012	0.000	0.000	0.000	0.000
100	A	233	GLU	-1	-0.703	-0.792	18.839	-0.147	-0.147	0.000	0.000	0.000	0.000
101	A	234	CYS	0	-0.019	-0.003	22.176	0.019	0.019	0.000	0.000	0.000	0.000
102	A	235	ALA	0	0.001	0.002	25.147	0.012	0.012	0.000	0.000	0.000	0.000
103	A	236	VAL	0	0.003	0.003	21.680	0.010	0.010	0.000	0.000	0.000	0.000
104	A	237	LEU	0	-0.018	-0.006	24.550	0.011	0.011	0.000	0.000	0.000	0.000
105	A	238	CYS	0	-0.040	-0.025	26.781	0.011	0.011	0.000	0.000	0.000	0.000
106	A	239	LEU	0	-0.004	-0.006	27.024	0.006	0.006	0.000	0.000	0.000	0.000
107	A	240	TYR	0	0.020	0.011	27.318	0.007	0.007	0.000	0.000	0.000	0.000
108	A	241	LEU	0	-0.002	0.002	29.266	0.007	0.007	0.000	0.000	0.000	0.000
109	A	242	LEU	0	0.021	0.012	32.212	0.005	0.005	0.000	0.000	0.000	0.000
110	A	243	TYR	0	0.012	0.006	31.571	0.003	0.003	0.000	0.000	0.000	0.000
111	A	244	ARG	1	0.785	0.868	32.961	0.050	0.050	0.000	0.000	0.000	0.000
112	A	245	ASN	0	-0.026	-0.020	34.709	0.006	0.006	0.000	0.000	0.000	0.000
113	A	246	THR	0	-0.057	-0.035	36.934	0.001	0.001	0.000	0.000	0.000	0.000
114	A	247	HIS	0	-0.018	-0.007	35.976	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	248	GLY	0	-0.015	-0.007	36.454	0.003	0.003	0.000	0.000	0.000	0.000
116	A	249	ALA	0	0.004	0.018	37.455	0.004	0.004	0.000	0.000	0.000	0.000
117	A	250	ALA	0	-0.081	-0.056	36.639	0.002	0.002	0.000	0.000	0.000	0.000
118	A	251	ASP	-1	-0.817	-0.903	33.104	-0.045	-0.045	0.000	0.000	0.000	0.000
119	A	252	ASP	-1	-0.827	-0.889	34.002	-0.018	-0.018	0.000	0.000	0.000	0.000
120	A	253	SER	0	-0.038	-0.048	31.758	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	254	ASP	-1	-0.965	-0.951	30.411	-0.011	-0.011	0.000	0.000	0.000	0.000
122	A	255	ARG	1	0.816	0.876	29.067	0.030	0.030	0.000	0.000	0.000	0.000
123	A	256	ALA	0	0.006	0.019	29.328	-0.010	-0.010	0.000	0.000	0.000	0.000
124	A	257	PRO	0	-0.083	-0.051	25.561	0.000	0.000	0.000	0.000	0.000	0.000
125	A	258	VAL	0	0.046	0.029	23.335	0.006	0.006	0.000	0.000	0.000	0.000
126	A	259	THR	0	-0.040	-0.022	19.574	0.001	0.001	0.000	0.000	0.000	0.000
127	A	260	PHE	0	0.078	0.021	18.007	-0.009	-0.009	0.000	0.000	0.000	0.000
128	A	261	GLY	0	-0.005	-0.006	17.908	-0.022	-0.022	0.000	0.000	0.000	0.000
129	A	262	ASP	-1	-0.773	-0.867	18.504	-0.079	-0.079	0.000	0.000	0.000	0.000
130	A	263	LEU	0	-0.067	-0.026	22.004	-0.008	-0.008	0.000	0.000	0.000	0.000
131	A	264	LEU	0	-0.005	0.001	16.719	-0.009	-0.009	0.000	0.000	0.000	0.000
132	A	265	GLY	0	0.003	0.003	20.564	-0.012	-0.012	0.000	0.000	0.000	0.000
133	A	266	ARG	1	0.761	0.864	21.368	0.074	0.074	0.000	0.000	0.000	0.000
134	A	267	LEU	0	0.048	0.027	22.566	0.008	0.008	0.000	0.000	0.000	0.000
135	A	268	PRO	0	0.035	-0.002	24.653	0.008	0.008	0.000	0.000	0.000	0.000
136	A	269	ARG	1	0.930	0.980	27.015	0.109	0.109	0.000	0.000	0.000	0.000
137	A	270	TYR	0	0.023	0.009	25.880	0.011	0.011	0.000	0.000	0.000	0.000
138	A	271	LEU	0	-0.021	0.004	26.430	0.004	0.004	0.000	0.000	0.000	0.000
139	A	272	ALA	0	0.021	0.010	30.739	0.005	0.005	0.000	0.000	0.000	0.000
140	A	273	CYS	0	-0.011	0.007	33.286	0.007	0.007	0.000	0.000	0.000	0.000
141	A	274	LEU	0	-0.002	0.002	32.374	0.004	0.004	0.000	0.000	0.000	0.000
142	A	275	ALA	0	-0.033	-0.023	34.823	0.004	0.004	0.000	0.000	0.000	0.000
143	A	276	ALA	0	-0.031	-0.020	36.687	0.004	0.004	0.000	0.000	0.000	0.000
144	A	277	VAL	0	-0.030	-0.010	37.960	0.004	0.004	0.000	0.000	0.000	0.000
145	A	278	ILE	0	-0.094	-0.039	37.123	0.002	0.002	0.000	0.000	0.000	0.000
146	A	279	GLY	0	0.058	0.052	40.234	0.003	0.003	0.000	0.000	0.000	0.000
147	A	280	THR	0	-0.079	-0.065	41.126	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	281	GLU	-1	-0.920	-0.958	43.629	-0.065	-0.065	0.000	0.000	0.000	0.000
149	A	282	GLY	0	0.040	0.037	46.789	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	283	GLY	0	-0.052	-0.044	47.579	0.002	0.002	0.000	0.000	0.000	0.000
151	A	284	ARG	1	0.883	0.933	45.015	0.067	0.067	0.000	0.000	0.000	0.000
152	A	285	PRO	0	0.127	0.068	41.094	0.001	0.001	0.000	0.000	0.000	0.000
153	A	286	GLN	0	-0.008	-0.004	41.565	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	287	TYR	0	0.004	0.005	35.367	0.000	0.000	0.000	0.000	0.000	0.000
155	A	288	ARG	1	0.857	0.919	38.269	0.081	0.081	0.000	0.000	0.000	0.000
156	A	289	TYR	0	0.010	-0.010	33.575	0.007	0.007	0.000	0.000	0.000	0.000
157	A	290	ARG	1	0.857	0.903	40.156	0.060	0.060	0.000	0.000	0.000	0.000
158	A	291	ASP	-1	-0.863	-0.935	40.580	-0.088	-0.088	0.000	0.000	0.000	0.000
159	A	292	ASP	-1	-0.923	-0.932	42.827	-0.059	-0.059	0.000	0.000	0.000	0.000
160	A	293	LYS	1	0.840	0.922	44.066	0.057	0.057	0.000	0.000	0.000	0.000
161	A	294	LEU	0	0.048	0.033	37.794	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	295	PRO	0	0.009	0.009	37.684	0.003	0.003	0.000	0.000	0.000	0.000
163	A	296	LYS	1	1.002	0.994	39.116	0.061	0.061	0.000	0.000	0.000	0.000
164	A	297	THR	0	-0.063	-0.035	38.420	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	298	GLN	0	-0.003	0.003	35.074	0.001	0.001	0.000	0.000	0.000	0.000
166	A	299	PHE	0	0.010	0.010	30.297	0.002	0.002	0.000	0.000	0.000	0.000
167	A	300	ALA	0	0.030	0.010	31.540	0.003	0.003	0.000	0.000	0.000	0.000
168	A	301	ALA	0	0.016	0.013	32.918	0.005	0.005	0.000	0.000	0.000	0.000
169	A	302	GLY	0	-0.032	-0.021	35.006	0.002	0.002	0.000	0.000	0.000	0.000
170	A	303	GLY	0	0.021	0.019	36.400	0.003	0.003	0.000	0.000	0.000	0.000
171	A	304	GLY	0	0.012	0.020	34.397	0.004	0.004	0.000	0.000	0.000	0.000
172	A	305	ARG	1	0.826	0.875	35.466	0.039	0.039	0.000	0.000	0.000	0.000
173	A	306	TYR	0	-0.071	-0.059	34.165	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	307	GLU	-1	-0.885	-0.943	40.012	-0.047	-0.047	0.000	0.000	0.000	0.000
175	A	308	HIS	0	0.065	0.041	43.039	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	309	GLY	0	-0.029	-0.024	44.299	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	310	ALA	0	-0.039	-0.009	40.838	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	311	LEU	0	0.000	-0.014	35.628	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	312	ALA	0	0.029	0.008	39.514	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	313	SER	0	-0.027	-0.011	41.778	0.001	0.001	0.000	0.000	0.000	0.000
181	A	314	HIS	0	0.052	0.047	35.399	0.004	0.004	0.000	0.000	0.000	0.000
182	A	315	ILE	0	-0.001	-0.002	38.382	0.002	0.002	0.000	0.000	0.000	0.000
183	A	316	VAL	0	0.025	0.026	33.200	0.003	0.003	0.000	0.000	0.000	0.000
184	A	317	ILE	0	0.020	0.007	35.300	0.002	0.002	0.000	0.000	0.000	0.000
185	A	318	ALA	0	0.008	0.005	37.543	0.004	0.004	0.000	0.000	0.000	0.000
186	A	319	THR	0	-0.019	-0.019	37.700	0.005	0.005	0.000	0.000	0.000	0.000
187	A	320	LEU	0	0.004	-0.013	33.064	0.003	0.003	0.000	0.000	0.000	0.000
188	A	321	MET	0	-0.040	0.001	37.217	0.005	0.005	0.000	0.000	0.000	0.000
189	A	322	HIS	0	-0.032	-0.005	40.311	0.003	0.003	0.000	0.000	0.000	0.000
190	A	323	HIS	0	0.008	-0.001	38.945	0.005	0.005	0.000	0.000	0.000	0.000
191	A	324	GLY	0	0.018	0.018	39.295	0.000	0.000	0.000	0.000	0.000	0.000
192	A	325	VAL	0	-0.066	-0.020	33.296	0.002	0.002	0.000	0.000	0.000	0.000
193	A	326	LEU	0	-0.026	-0.018	34.190	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	327	PRO	0	0.007	-0.001	36.350	0.003	0.003	0.000	0.000	0.000	0.000
195	A	328	ALA	0	0.035	0.016	39.381	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	329	ALA	0	0.018	0.002	41.045	0.000	0.000	0.000	0.000	0.000	0.000
197	A	330	PRO	0	-0.042	-0.019	40.414	0.003	0.003	0.000	0.000	0.000	0.000
198	A	331	GLY	0	-0.003	0.005	43.305	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	332	ASP	-1	-0.926	-0.974	46.239	-0.041	-0.041	0.000	0.000	0.000	0.000
200	A	333	VAL	0	0.003	-0.002	48.643	0.001	0.001	0.000	0.000	0.000	0.000
201	A	334	PRO	0	-0.025	0.003	50.411	0.001	0.001	0.000	0.000	0.000	0.000
202	A	346	VAL	0	0.025	-0.002	37.048	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	347	ALA	0	0.016	0.020	37.054	0.000	0.000	0.000	0.000	0.000	0.000
204	A	348	HIS	0	0.012	0.000	37.282	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	349	HIS	0	0.035	0.017	38.302	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	350	ASP	-1	-0.835	-0.919	33.816	-0.054	-0.054	0.000	0.000	0.000	0.000
207	A	351	ASP	-1	-0.738	-0.865	34.343	-0.035	-0.035	0.000	0.000	0.000	0.000
208	A	352	ILE	0	0.041	0.025	29.330	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	353	ASN	0	-0.015	-0.003	29.471	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	354	ARG	1	0.830	0.903	29.771	0.027	0.027	0.000	0.000	0.000	0.000
211	A	355	ALA	0	0.020	0.006	28.341	0.004	0.004	0.000	0.000	0.000	0.000
212	A	356	ALA	0	0.012	0.003	25.388	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	357	ALA	0	-0.019	-0.019	24.976	0.004	0.004	0.000	0.000	0.000	0.000
214	A	358	ALA	0	-0.026	-0.011	26.176	0.009	0.009	0.000	0.000	0.000	0.000
215	A	359	PHE	0	-0.025	-0.018	22.938	0.003	0.003	0.000	0.000	0.000	0.000
216	A	360	LEU	0	-0.045	-0.029	19.145	-0.008	-0.008	0.000	0.000	0.000	0.000
217	A	361	SER	0	-0.016	0.012	21.131	0.008	0.008	0.000	0.000	0.000	0.000
218	A	362	ARG	1	0.791	0.856	17.492	0.119	0.119	0.000	0.000	0.000	0.000
219	A	363	GLY	0	-0.016	-0.002	22.920	0.004	0.004	0.000	0.000	0.000	0.000
220	A	364	HIS	0	-0.003	0.014	23.731	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	365	ASN	0	0.009	0.006	27.084	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	366	LEU	0	-0.024	-0.018	26.193	-0.006	-0.006	0.000	0.000	0.000	0.000
223	A	367	PHE	0	0.028	0.011	29.642	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	368	LEU	0	0.046	0.013	28.957	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	369	TRP	0	-0.027	-0.035	32.738	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	370	GLU	-1	-0.823	-0.884	34.405	-0.040	-0.040	0.000	0.000	0.000	0.000
227	A	371	ASP	-1	-0.792	-0.885	29.160	-0.095	-0.095	0.000	0.000	0.000	0.000
228	A	372	GLN	0	0.018	-0.005	31.857	-0.009	-0.009	0.000	0.000	0.000	0.000
229	A	373	THR	0	0.001	0.013	29.789	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	374	LEU	0	0.029	0.020	25.451	-0.010	-0.010	0.000	0.000	0.000	0.000
231	A	375	LEU	0	-0.015	0.029	29.117	-0.008	-0.008	0.000	0.000	0.000	0.000
232	A	376	ARG	1	0.846	0.902	31.952	0.104	0.104	0.000	0.000	0.000	0.000
233	A	377	ALA	0	0.012	0.007	27.026	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	378	THR	0	-0.006	-0.011	27.776	-0.014	-0.014	0.000	0.000	0.000	0.000
235	A	379	ALA	0	0.031	0.014	28.817	-0.006	-0.006	0.000	0.000	0.000	0.000
236	A	380	ASN	0	-0.034	-0.006	29.624	0.004	0.004	0.000	0.000	0.000	0.000
237	A	381	THR	0	0.023	0.001	24.035	-0.013	-0.013	0.000	0.000	0.000	0.000
238	A	382	ILE	0	0.017	0.007	27.256	-0.008	-0.008	0.000	0.000	0.000	0.000
239	A	383	THR	0	-0.044	-0.038	29.298	0.003	0.003	0.000	0.000	0.000	0.000
240	A	384	ALA	0	-0.027	-0.016	27.314	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	385	LEU	0	0.024	0.007	23.271	-0.009	-0.009	0.000	0.000	0.000	0.000
242	A	386	GLY	0	0.049	0.030	27.274	0.001	0.001	0.000	0.000	0.000	0.000
243	A	387	VAL	0	-0.057	-0.036	30.420	0.004	0.004	0.000	0.000	0.000	0.000
244	A	388	ILE	0	0.003	-0.005	23.937	0.000	0.000	0.000	0.000	0.000	0.000
245	A	389	GLN	0	-0.027	-0.032	28.075	0.001	0.001	0.000	0.000	0.000	0.000
246	A	390	ARG	1	0.840	0.920	29.717	0.121	0.121	0.000	0.000	0.000	0.000
247	A	391	LEU	0	-0.081	-0.043	29.850	0.006	0.006	0.000	0.000	0.000	0.000
248	A	392	LEU	0	-0.023	-0.008	25.167	-0.007	-0.007	0.000	0.000	0.000	0.000
249	A	393	ALA	0	0.016	0.017	29.570	0.001	0.001	0.000	0.000	0.000	0.000
250	A	394	ASN	0	-0.098	-0.045	32.251	0.009	0.009	0.000	0.000	0.000	0.000
251	A	395	GLY	0	0.023	0.040	31.329	0.004	0.004	0.000	0.000	0.000	0.000
252	A	396	ASN	0	0.029	-0.011	31.361	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	397	VAL	0	-0.009	-0.018	26.410	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	398	TYR	0	-0.005	-0.011	27.508	-0.014	-0.014	0.000	0.000	0.000	0.000
255	A	399	ALA	0	-0.046	-0.009	30.850	0.009	0.009	0.000	0.000	0.000	0.000
256	A	400	ASP	-1	-0.887	-0.942	32.261	-0.125	-0.125	0.000	0.000	0.000	0.000
257	A	401	ARG	1	0.864	0.911	24.935	0.217	0.217	0.000	0.000	0.000	0.000
258	A	402	LEU	0	0.010	0.011	31.510	-0.009	-0.009	0.000	0.000	0.000	0.000
259	A	403	ASN	0	-0.085	-0.040	34.262	0.008	0.008	0.000	0.000	0.000	0.000
260	A	404	ASN	0	0.042	0.057	29.091	0.005	0.005	0.000	0.000	0.000	0.000
261	A	405	ARG	1	0.848	0.904	30.257	0.168	0.168	0.000	0.000	0.000	0.000
262	A	406	LEU	0	-0.020	-0.005	22.859	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	407	GLN	0	-0.041	-0.038	27.015	0.003	0.003	0.000	0.000	0.000	0.000
264	A	408	LEU	0	0.064	0.021	20.415	0.005	0.005	0.000	0.000	0.000	0.000
265	A	409	GLY	0	0.039	0.024	23.282	-0.009	-0.009	0.000	0.000	0.000	0.000
266	A	410	MET	0	-0.037	-0.028	25.236	0.016	0.016	0.000	0.000	0.000	0.000
267	A	411	LEU	0	-0.056	-0.026	22.951	0.007	0.007	0.000	0.000	0.000	0.000
268	A	412	ILE	0	0.002	-0.003	17.781	-0.011	-0.011	0.000	0.000	0.000	0.000
269	A	413	PRO	0	-0.005	-0.006	21.746	0.001	0.001	0.000	0.000	0.000	0.000
270	A	414	GLY	0	-0.002	0.006	22.581	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	415	ALA	0	-0.022	-0.001	17.710	0.007	0.007	0.000	0.000	0.000	0.000
272	A	416	VAL	0	-0.016	0.000	18.711	-0.020	-0.020	0.000	0.000	0.000	0.000
273	A	426	SER	0	0.030	0.009	30.532	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	427	GLY	0	-0.007	-0.026	31.640	0.008	0.008	0.000	0.000	0.000	0.000
275	A	428	SER	0	-0.028	-0.002	27.929	0.004	0.004	0.000	0.000	0.000	0.000
276	A	429	ASP	-1	-0.884	-0.939	29.971	-0.099	-0.099	0.000	0.000	0.000	0.000
277	A	430	SER	0	-0.043	-0.024	28.406	-0.008	-0.008	0.000	0.000	0.000	0.000
278	A	431	GLY	0	0.004	0.017	29.620	-0.007	-0.007	0.000	0.000	0.000	0.000
279	A	432	ALA	0	-0.025	-0.014	32.468	0.000	0.000	0.000	0.000	0.000	0.000
280	A	433	ILE	0	0.037	0.008	33.897	-0.007	-0.007	0.000	0.000	0.000	0.000
281	A	434	LYS	1	0.841	0.922	34.780	0.090	0.090	0.000	0.000	0.000	0.000
282	A	435	SER	0	0.033	0.020	31.006	0.005	0.005	0.000	0.000	0.000	0.000
283	A	436	GLY	0	0.054	0.028	32.186	0.004	0.004	0.000	0.000	0.000	0.000
284	A	437	ASP	-1	-0.837	-0.924	28.691	-0.140	-0.140	0.000	0.000	0.000	0.000
285	A	438	ASN	0	-0.003	-0.021	27.292	-0.008	-0.008	0.000	0.000	0.000	0.000
286	A	439	ASN	0	-0.019	0.007	25.378	-0.016	-0.016	0.000	0.000	0.000	0.000
287	A	440	LEU	0	0.027	0.020	23.597	-0.023	-0.023	0.000	0.000	0.000	0.000
288	A	441	GLU	-1	-0.804	-0.890	22.782	-0.167	-0.167	0.000	0.000	0.000	0.000
289	A	442	ALA	0	0.000	0.003	21.250	-0.009	-0.009	0.000	0.000	0.000	0.000
290	A	443	LEU	0	0.030	0.022	19.115	-0.031	-0.031	0.000	0.000	0.000	0.000
291	A	444	CYS	0	-0.077	-0.030	18.077	-0.037	-0.037	0.000	0.000	0.000	0.000
292	A	445	ALA	0	0.006	0.002	17.537	-0.021	-0.021	0.000	0.000	0.000	0.000
293	A	446	ASN	0	-0.005	-0.011	15.064	-0.006	-0.006	0.000	0.000	0.000	0.000
294	A	447	TYR	0	-0.017	-0.039	14.232	-0.103	-0.103	0.000	0.000	0.000	0.000
295	A	448	VAL	0	0.002	-0.011	13.825	-0.064	-0.064	0.000	0.000	0.000	0.000
296	A	449	LEU	0	-0.022	0.008	14.019	-0.019	-0.019	0.000	0.000	0.000	0.000
297	A	450	PRO	0	-0.028	-0.014	9.895	0.026	0.026	0.000	0.000	0.000	0.000
298	A	451	LEU	0	0.036	0.015	9.616	-0.084	-0.084	0.000	0.000	0.000	0.000
299	A	452	TYR	0	-0.064	-0.059	11.089	-0.009	-0.009	0.000	0.000	0.000	0.000
300	A	453	ARG	1	0.907	0.945	9.512	0.296	0.296	0.000	0.000	0.000	0.000
301	A	454	ALA	0	0.000	0.018	6.914	0.075	0.075	0.000	0.000	0.000	0.000
302	A	455	ASP	-1	-0.855	-0.939	8.139	-0.479	-0.479	0.000	0.000	0.000	0.000
303	A	456	PRO	0	0.001	-0.002	11.362	0.038	0.038	0.000	0.000	0.000	0.000
304	A	457	ALA	0	-0.032	-0.015	14.280	0.054	0.054	0.000	0.000	0.000	0.000
305	A	458	VAL	0	-0.046	-0.006	14.520	0.019	0.019	0.000	0.000	0.000	0.000
306	A	459	GLU	-1	-0.753	-0.886	16.445	-0.168	-0.168	0.000	0.000	0.000	0.000
307	A	460	LEU	0	-0.008	-0.011	19.489	-0.034	-0.034	0.000	0.000	0.000	0.000
308	A	461	THR	0	-0.019	-0.021	21.157	-0.011	-0.011	0.000	0.000	0.000	0.000
309	A	462	GLN	0	-0.012	-0.010	15.022	0.045	0.045	0.000	0.000	0.000	0.000
310	A	463	LEU	0	0.025	0.041	15.432	-0.051	-0.051	0.000	0.000	0.000	0.000
311	A	464	PHE	0	0.030	0.010	18.141	-0.013	-0.013	0.000	0.000	0.000	0.000
312	A	465	PRO	0	0.063	0.035	20.179	0.045	0.045	0.000	0.000	0.000	0.000
313	A	466	GLY	0	0.034	0.010	23.088	0.029	0.029	0.000	0.000	0.000	0.000
314	A	467	LEU	0	-0.015	-0.007	25.160	0.026	0.026	0.000	0.000	0.000	0.000
315	A	468	ALA	0	0.032	0.019	25.823	0.022	0.022	0.000	0.000	0.000	0.000
316	A	469	ALA	0	0.015	0.008	27.392	0.019	0.019	0.000	0.000	0.000	0.000
317	A	470	LEU	0	-0.011	0.000	29.247	0.018	0.018	0.000	0.000	0.000	0.000
318	A	471	CYS	0	-0.082	-0.026	30.099	0.015	0.015	0.000	0.000	0.000	0.000
319	A	472	LEU	0	0.021	0.013	29.585	0.013	0.013	0.000	0.000	0.000	0.000
320	A	473	ASP	-1	-0.832	-0.885	33.194	-0.133	-0.133	0.000	0.000	0.000	0.000
321	A	474	ALA	0	-0.057	-0.007	35.319	0.010	0.010	0.000	0.000	0.000	0.000
322	A	475	GLN	0	-0.013	-0.003	35.919	0.015	0.015	0.000	0.000	0.000	0.000
323	A	476	ALA	0	-0.008	-0.015	38.821	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	477	GLY	0	0.050	0.043	38.923	0.003	0.003	0.000	0.000	0.000	0.000
325	A	478	ARG	1	0.852	0.917	39.593	0.096	0.096	0.000	0.000	0.000	0.000
326	A	479	PRO	0	0.005	0.012	41.729	0.001	0.001	0.000	0.000	0.000	0.000
327	A	480	VAL	0	0.022	-0.007	45.336	0.002	0.002	0.000	0.000	0.000	0.000
328	A	481	GLY	0	0.041	0.034	48.118	0.000	0.000	0.000	0.000	0.000	0.000
329	A	482	SER	0	-0.039	-0.016	50.571	0.002	0.002	0.000	0.000	0.000	0.000
330	A	483	THR	0	0.028	-0.001	52.751	0.000	0.000	0.000	0.000	0.000	0.000
331	A	484	ARG	1	0.966	0.978	56.081	0.051	0.051	0.000	0.000	0.000	0.000
332	A	485	ARG	1	0.916	0.968	47.937	0.070	0.070	0.000	0.000	0.000	0.000
333	A	486	VAL	0	0.048	0.008	48.997	0.000	0.000	0.000	0.000	0.000	0.000
334	A	487	VAL	0	-0.013	0.003	50.053	0.000	0.000	0.000	0.000	0.000	0.000
335	A	488	ASP	-1	-0.750	-0.846	44.797	-0.097	-0.097	0.000	0.000	0.000	0.000
336	A	489	MET	0	0.008	0.002	45.199	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	490	SER	0	-0.037	-0.031	43.051	-0.005	-0.005	0.000	0.000	0.000	0.000
338	A	491	SER	0	0.027	-0.009	38.343	0.000	0.000	0.000	0.000	0.000	0.000
339	A	492	GLY	0	0.039	0.025	37.932	-0.007	-0.007	0.000	0.000	0.000	0.000
340	A	493	ALA	0	-0.007	0.009	38.322	-0.004	-0.004	0.000	0.000	0.000	0.000
341	A	494	ARG	1	0.736	0.833	38.339	0.124	0.124	0.000	0.000	0.000	0.000
342	A	495	GLN	0	0.008	0.004	34.048	-0.006	-0.006	0.000	0.000	0.000	0.000
343	A	496	ALA	0	0.031	0.014	34.744	-0.008	-0.008	0.000	0.000	0.000	0.000
344	A	497	ALA	0	-0.013	-0.004	33.774	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	498	LEU	0	0.035	0.023	28.190	-0.004	-0.004	0.000	0.000	0.000	0.000
346	A	499	VAL	0	-0.004	0.014	30.763	-0.009	-0.009	0.000	0.000	0.000	0.000
347	A	500	ARG	1	0.830	0.892	32.454	0.113	0.113	0.000	0.000	0.000	0.000
348	A	501	LEU	0	0.009	0.006	26.491	0.001	0.001	0.000	0.000	0.000	0.000
349	A	502	THR	0	0.017	-0.007	27.509	-0.013	-0.013	0.000	0.000	0.000	0.000
350	A	503	ALA	0	-0.006	-0.009	28.503	-0.004	-0.004	0.000	0.000	0.000	0.000
351	A	504	LEU	0	-0.012	-0.009	29.532	0.002	0.002	0.000	0.000	0.000	0.000
352	A	505	GLU	-1	-0.934	-0.952	22.859	-0.272	-0.272	0.000	0.000	0.000	0.000
353	A	506	LEU	0	0.008	0.000	26.115	0.002	0.002	0.000	0.000	0.000	0.000
354	A	507	ILE	0	0.014	-0.003	27.724	0.008	0.008	0.000	0.000	0.000	0.000
355	A	508	ASN	0	-0.046	-0.053	26.929	0.019	0.019	0.000	0.000	0.000	0.000
356	A	509	ARG	1	0.967	0.992	18.797	0.299	0.299	0.000	0.000	0.000	0.000
357	A	510	THR	0	-0.031	-0.005	25.488	0.003	0.003	0.000	0.000	0.000	0.000
358	A	511	ARG	1	0.854	0.906	27.386	0.108	0.108	0.000	0.000	0.000	0.000
359	A	512	THR	0	0.031	0.042	25.772	0.001	0.001	0.000	0.000	0.000	0.000
360	A	513	ASN	0	-0.061	-0.042	27.468	0.023	0.023	0.000	0.000	0.000	0.000
361	A	514	PRO	0	0.008	0.005	29.857	0.000	0.000	0.000	0.000	0.000	0.000
362	A	515	THR	0	0.044	0.053	30.717	0.006	0.006	0.000	0.000	0.000	0.000
363	A	516	PRO	0	0.009	0.004	31.186	-0.004	-0.004	0.000	0.000	0.000	0.000
364	A	517	VAL	0	0.073	0.028	28.216	-0.004	-0.004	0.000	0.000	0.000	0.000
365	A	518	GLY	0	0.023	0.017	30.815	-0.006	-0.006	0.000	0.000	0.000	0.000
366	A	519	GLU	-1	-0.844	-0.914	33.621	-0.115	-0.115	0.000	0.000	0.000	0.000
367	A	520	VAL	0	0.033	0.008	27.344	-0.004	-0.004	0.000	0.000	0.000	0.000
368	A	521	ILE	0	0.019	0.012	29.022	-0.008	-0.008	0.000	0.000	0.000	0.000
369	A	522	HIS	0	0.005	0.020	30.746	-0.005	-0.005	0.000	0.000	0.000	0.000
370	A	523	ALA	0	-0.032	-0.019	31.255	0.001	0.001	0.000	0.000	0.000	0.000
371	A	524	HIS	0	-0.017	-0.016	25.687	0.006	0.006	0.000	0.000	0.000	0.000
372	A	525	ASP	-1	-0.750	-0.886	29.672	-0.128	-0.128	0.000	0.000	0.000	0.000
373	A	526	ALA	0	-0.059	-0.023	31.837	0.003	0.003	0.000	0.000	0.000	0.000
374	A	527	LEU	0	-0.017	-0.014	28.120	0.002	0.002	0.000	0.000	0.000	0.000
375	A	528	ALA	0	0.047	0.027	29.161	-0.003	-0.003	0.000	0.000	0.000	0.000
376	A	529	ILE	0	-0.032	-0.011	30.608	0.002	0.002	0.000	0.000	0.000	0.000
377	A	530	GLN	0	-0.070	-0.044	34.146	0.007	0.007	0.000	0.000	0.000	0.000
378	A	531	TYR	0	0.028	0.000	27.390	-0.002	-0.002	0.000	0.000	0.000	0.000
379	A	532	GLU	-1	-0.748	-0.830	31.880	-0.118	-0.118	0.000	0.000	0.000	0.000
380	A	533	GLN	0	-0.004	-0.007	33.314	0.003	0.003	0.000	0.000	0.000	0.000
381	A	534	GLY	0	-0.002	-0.010	35.378	0.006	0.006	0.000	0.000	0.000	0.000
382	A	535	LEU	0	-0.014	-0.006	30.103	0.001	0.001	0.000	0.000	0.000	0.000
383	A	536	GLY	0	0.068	0.036	33.541	0.003	0.003	0.000	0.000	0.000	0.000
384	A	537	LEU	0	-0.030	-0.013	36.632	0.006	0.006	0.000	0.000	0.000	0.000
385	A	538	LEU	0	-0.049	-0.020	32.491	0.005	0.005	0.000	0.000	0.000	0.000
386	A	539	ALA	0	0.004	-0.005	34.697	0.001	0.001	0.000	0.000	0.000	0.000
387	A	540	GLN	0	-0.008	-0.008	36.283	0.010	0.010	0.000	0.000	0.000	0.000
388	A	541	GLN	0	-0.006	0.022	38.814	0.003	0.003	0.000	0.000	0.000	0.000
389	A	542	ALA	0	0.077	0.045	39.310	-0.005	-0.005	0.000	0.000	0.000	0.000
390	A	543	ARG	1	0.907	0.943	39.922	0.087	0.087	0.000	0.000	0.000	0.000
391	A	544	ILE	0	0.051	0.036	33.734	0.002	0.002	0.000	0.000	0.000	0.000
392	A	545	GLY	0	0.062	0.039	35.117	-0.007	-0.007	0.000	0.000	0.000	0.000
393	A	546	LEU	0	0.063	0.028	32.244	0.008	0.008	0.000	0.000	0.000	0.000
394	A	547	GLY	0	0.077	0.040	35.645	0.004	0.004	0.000	0.000	0.000	0.000
395	A	548	SER	0	-0.053	-0.031	39.082	0.004	0.004	0.000	0.000	0.000	0.000
396	A	549	ASN	0	-0.060	-0.032	37.366	0.005	0.005	0.000	0.000	0.000	0.000
397	A	550	THR	0	0.036	0.027	37.890	-0.006	-0.006	0.000	0.000	0.000	0.000
398	A	551	LYS	1	0.972	0.969	38.011	0.096	0.096	0.000	0.000	0.000	0.000
399	A	552	ARG	1	0.838	0.912	36.600	0.128	0.128	0.000	0.000	0.000	0.000
400	A	553	PHE	0	0.070	0.022	31.471	-0.004	-0.004	0.000	0.000	0.000	0.000
401	A	554	SER	0	0.045	0.046	33.730	-0.009	-0.009	0.000	0.000	0.000	0.000
402	A	555	ALA	0	-0.032	-0.009	35.291	-0.003	-0.003	0.000	0.000	0.000	0.000
403	A	556	PHE	0	-0.036	-0.027	30.394	-0.003	-0.003	0.000	0.000	0.000	0.000
404	A	557	ASN	0	-0.049	-0.017	29.970	-0.002	-0.002	0.000	0.000	0.000	0.000
405	A	558	VAL	0	-0.009	-0.002	29.097	-0.010	-0.010	0.000	0.000	0.000	0.000
406	A	559	SER	0	-0.120	-0.081	31.622	0.015	0.015	0.000	0.000	0.000	0.000
407	A	560	SER	0	0.050	0.010	31.284	0.007	0.007	0.000	0.000	0.000	0.000
408	A	561	ASP	-1	-0.791	-0.917	30.444	-0.169	-0.169	0.000	0.000	0.000	0.000
409	A	562	TYR	0	-0.083	-0.057	23.580	-0.012	-0.012	0.000	0.000	0.000	0.000
410	A	563	ASP	-1	-0.728	-0.843	26.321	-0.229	-0.229	0.000	0.000	0.000	0.000
411	A	564	MET	0	-0.011	-0.006	26.706	-0.021	-0.021	0.000	0.000	0.000	0.000
412	A	565	LEU	0	0.008	0.001	23.183	-0.011	-0.011	0.000	0.000	0.000	0.000
413	A	566	TYR	0	0.021	-0.017	19.549	-0.048	-0.048	0.000	0.000	0.000	0.000
414	A	567	PHE	0	-0.009	0.003	22.430	-0.026	-0.026	0.000	0.000	0.000	0.000
415	A	568	LEU	0	-0.040	-0.020	23.912	-0.010	-0.010	0.000	0.000	0.000	0.000
416	A	569	CYS	0	-0.027	0.000	18.618	-0.002	-0.002	0.000	0.000	0.000	0.000
417	A	570	LEU	0	-0.006	0.016	18.626	-0.044	-0.044	0.000	0.000	0.000	0.000
418	A	571	GLY	0	0.017	0.003	21.014	-0.005	-0.005	0.000	0.000	0.000	0.000
419	A	572	PHE	0	-0.022	-0.017	20.742	0.040	0.040	0.000	0.000	0.000	0.000
420	A	573	ILE	0	0.044	0.019	24.571	-0.021	-0.021	0.000	0.000	0.000	0.000
421	A	574	PRO	0	-0.044	0.004	22.944	0.023	0.023	0.000	0.000	0.000	0.000
422	A	575	GLN	0	0.039	0.021	26.262	0.001	0.001	0.000	0.000	0.000	0.000
423	A	576	TYR	0	-0.040	-0.030	24.380	0.005	0.005	0.000	0.000	0.000	0.000
424	A	577	LEU	0	0.005	0.010	29.963	0.008	0.008	0.000	0.000	0.000	0.000

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