FMO DATABASE

FMODB ID: L7J39

Calculation Name: 3P26-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3P26

Chain ID: A

ChEMBL ID:

UniProt ID: P32769

Base Structure: X-ray

Registration Date: 2023-09-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
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	449
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8284333.068239
FMO2-HF: Nuclear repulsion	8109000.728187
FMO2-HF: Total energy	-175332.340051
FMO2-MP2: Total energy	-175846.418526

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:139:VAL)

Summations of interaction energy for fragment #1(A:139:VAL)

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.
-9	-4.81	0.575	-1.628	-3.137	-0.004

Interaction energy analysis for fragmet #1(A:139:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.055 / 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	141	ARG	1	0.970	0.967	3.640	-3.428	-1.736	0.026	-0.711	-1.008	0.003
4	A	142	TYR	0	-0.023	-0.022	3.093	-1.323	0.922	0.551	-0.893	-1.903	-0.007
5	A	143	TYR	0	-0.030	-0.023	4.708	0.350	0.378	-0.001	-0.003	-0.024	0.000
6	A	144	LYS	1	0.977	0.986	8.253	0.191	0.191	0.000	0.000	0.000	0.000
7	A	145	THR	0	-0.020	0.001	10.891	0.100	0.100	0.000	0.000	0.000	0.000
8	A	146	THR	0	0.042	0.016	14.653	-0.042	-0.042	0.000	0.000	0.000	0.000
9	A	147	VAL	0	-0.049	-0.027	17.722	0.010	0.010	0.000	0.000	0.000	0.000
10	A	148	PRO	0	0.049	0.026	19.225	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	149	THR	0	-0.064	-0.037	18.833	0.015	0.015	0.000	0.000	0.000	0.000
12	A	150	LYS	1	0.969	0.967	21.719	0.005	0.005	0.000	0.000	0.000	0.000
13	A	151	PRO	0	0.084	0.057	24.192	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	152	LYS	1	0.816	0.892	23.400	0.095	0.095	0.000	0.000	0.000	0.000
15	A	153	LYS	1	0.923	0.954	27.473	0.054	0.054	0.000	0.000	0.000	0.000
16	A	154	PRO	0	-0.015	0.013	30.102	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	155	HIS	0	0.026	0.015	31.237	0.006	0.006	0.000	0.000	0.000	0.000
18	A	156	ASP	-1	-0.900	-0.945	32.965	-0.062	-0.062	0.000	0.000	0.000	0.000
19	A	157	ILE	0	0.049	0.015	29.428	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	158	SER	0	0.066	0.047	33.951	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	159	ALA	0	-0.067	-0.029	37.115	0.000	0.000	0.000	0.000	0.000	0.000
22	A	160	PHE	0	0.002	-0.017	33.212	0.001	0.001	0.000	0.000	0.000	0.000
23	A	161	VAL	0	0.003	-0.002	34.515	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	162	LYS	1	0.930	0.973	36.863	0.059	0.059	0.000	0.000	0.000	0.000
25	A	163	SER	0	-0.089	-0.039	39.261	0.003	0.003	0.000	0.000	0.000	0.000
26	A	164	ALA	0	-0.050	-0.008	36.927	0.002	0.002	0.000	0.000	0.000	0.000
27	A	165	LEU	0	-0.029	-0.013	38.846	0.001	0.001	0.000	0.000	0.000	0.000
28	A	166	PRO	0	0.035	0.020	37.912	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	167	HIS	0	0.001	-0.028	32.580	0.000	0.000	0.000	0.000	0.000	0.000
30	A	168	LEU	0	0.001	0.008	36.311	0.000	0.000	0.000	0.000	0.000	0.000
31	A	169	SER	0	-0.024	-0.001	32.872	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	170	PHE	0	-0.008	-0.022	34.945	0.003	0.003	0.000	0.000	0.000	0.000
33	A	171	VAL	0	0.035	0.028	35.179	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	172	VAL	0	-0.007	-0.017	37.031	0.006	0.006	0.000	0.000	0.000	0.000
35	A	173	LEU	0	0.012	0.006	37.489	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	174	GLY	0	0.062	0.019	41.211	0.005	0.005	0.000	0.000	0.000	0.000
37	A	175	HIS	0	0.058	0.050	43.528	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	176	VAL	0	-0.049	-0.040	43.887	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	177	ASP	-1	-0.872	-0.939	46.211	-0.063	-0.063	0.000	0.000	0.000	0.000
40	A	178	ALA	0	-0.030	-0.015	47.364	0.002	0.002	0.000	0.000	0.000	0.000
41	A	179	GLY	0	0.025	0.012	48.689	0.002	0.002	0.000	0.000	0.000	0.000
42	A	180	LYS	1	0.940	0.977	40.841	0.094	0.094	0.000	0.000	0.000	0.000
43	A	181	SER	0	0.008	0.007	44.363	0.000	0.000	0.000	0.000	0.000	0.000
44	A	182	THR	0	0.049	0.015	45.309	0.000	0.000	0.000	0.000	0.000	0.000
45	A	183	LEU	0	-0.013	0.008	46.095	0.002	0.002	0.000	0.000	0.000	0.000
46	A	184	MET	0	0.003	-0.006	41.730	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	185	GLY	0	-0.004	0.002	44.862	0.000	0.000	0.000	0.000	0.000	0.000
48	A	186	ARG	1	0.899	0.969	46.735	0.056	0.056	0.000	0.000	0.000	0.000
49	A	187	LEU	0	0.049	0.024	43.253	0.002	0.002	0.000	0.000	0.000	0.000
50	A	188	LEU	0	0.033	0.004	41.072	0.001	0.001	0.000	0.000	0.000	0.000
51	A	189	TYR	0	-0.072	-0.035	45.065	0.002	0.002	0.000	0.000	0.000	0.000
52	A	190	ASP	-1	-0.761	-0.880	48.454	-0.055	-0.055	0.000	0.000	0.000	0.000
53	A	191	LEU	0	-0.066	-0.032	42.994	0.001	0.001	0.000	0.000	0.000	0.000
54	A	192	ASN	0	-0.083	-0.040	46.077	0.000	0.000	0.000	0.000	0.000	0.000
55	A	193	ILE	0	0.000	0.013	40.637	0.000	0.000	0.000	0.000	0.000	0.000
56	A	194	VAL	0	-0.063	-0.026	43.853	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	195	ASN	0	-0.001	-0.013	46.040	0.005	0.005	0.000	0.000	0.000	0.000
58	A	196	GLN	0	0.096	0.046	49.012	0.000	0.000	0.000	0.000	0.000	0.000
59	A	197	SER	0	-0.042	-0.032	50.903	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	198	GLN	0	0.050	0.004	43.941	0.002	0.002	0.000	0.000	0.000	0.000
61	A	199	LEU	0	0.052	0.039	48.716	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	200	ARG	1	1.003	1.003	50.202	0.045	0.045	0.000	0.000	0.000	0.000
63	A	201	LYS	1	0.898	0.957	49.055	0.055	0.055	0.000	0.000	0.000	0.000
64	A	202	LEU	0	-0.020	-0.012	45.260	0.000	0.000	0.000	0.000	0.000	0.000
65	A	203	GLN	0	-0.016	0.016	49.134	0.000	0.000	0.000	0.000	0.000	0.000
66	A	204	ARG	1	0.936	0.972	47.216	0.066	0.066	0.000	0.000	0.000	0.000
67	A	229	ARG	1	0.940	0.955	24.658	0.172	0.172	0.000	0.000	0.000	0.000
68	A	230	GLY	0	0.078	0.039	21.371	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	231	VAL	0	-0.074	-0.034	15.805	0.019	0.019	0.000	0.000	0.000	0.000
70	A	232	THR	0	-0.053	-0.021	18.015	0.018	0.018	0.000	0.000	0.000	0.000
71	A	233	VAL	0	0.033	0.011	20.696	-0.009	-0.009	0.000	0.000	0.000	0.000
72	A	234	SER	0	-0.002	0.015	22.210	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	235	ILE	0	0.018	0.002	24.296	0.016	0.016	0.000	0.000	0.000	0.000
74	A	236	CYS	0	-0.014	0.003	27.399	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	237	THR	0	0.023	0.000	29.021	0.006	0.006	0.000	0.000	0.000	0.000
76	A	238	SER	0	-0.049	-0.030	31.574	0.005	0.005	0.000	0.000	0.000	0.000
77	A	239	HIS	0	0.037	0.034	29.880	0.008	0.008	0.000	0.000	0.000	0.000
78	A	240	PHE	0	-0.011	-0.002	35.284	0.004	0.004	0.000	0.000	0.000	0.000
79	A	241	SER	0	0.019	0.002	38.663	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	242	THR	0	-0.064	-0.052	40.913	0.002	0.002	0.000	0.000	0.000	0.000
81	A	243	HIS	0	0.005	-0.002	43.825	0.000	0.000	0.000	0.000	0.000	0.000
82	A	244	ARG	1	0.856	0.914	45.341	0.060	0.060	0.000	0.000	0.000	0.000
83	A	245	ALA	0	0.024	0.020	40.968	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	246	ASN	0	-0.001	0.019	36.543	0.003	0.003	0.000	0.000	0.000	0.000
85	A	247	PHE	0	0.024	-0.002	37.421	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	248	THR	0	-0.020	-0.009	31.485	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	249	ILE	0	-0.029	-0.003	34.921	0.000	0.000	0.000	0.000	0.000	0.000
88	A	250	VAL	0	0.013	0.003	31.022	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	251	ASP	-1	-0.911	-0.975	32.670	-0.125	-0.125	0.000	0.000	0.000	0.000
90	A	252	ALA	0	-0.006	-0.004	32.634	-0.010	-0.010	0.000	0.000	0.000	0.000
91	A	253	PRO	0	-0.028	0.002	33.119	0.010	0.010	0.000	0.000	0.000	0.000
92	A	254	GLY	0	0.005	-0.002	36.147	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	255	HIS	0	-0.016	-0.012	37.819	0.003	0.003	0.000	0.000	0.000	0.000
94	A	256	ARG	1	0.991	0.982	37.446	0.077	0.077	0.000	0.000	0.000	0.000
95	A	257	ASP	-1	-0.896	-0.953	35.836	-0.104	-0.104	0.000	0.000	0.000	0.000
96	A	258	PHE	0	-0.050	-0.023	32.378	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	259	VAL	0	0.033	0.028	33.225	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	260	PRO	0	0.026	0.013	28.578	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	261	ASN	0	0.036	0.005	28.844	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	262	ALA	0	0.023	0.019	30.282	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	263	ILE	0	-0.018	-0.013	28.572	0.001	0.001	0.000	0.000	0.000	0.000
102	A	264	MET	0	-0.038	-0.007	23.628	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	265	GLY	0	0.044	0.039	28.105	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	266	ILE	0	0.010	-0.011	30.648	0.003	0.003	0.000	0.000	0.000	0.000
105	A	267	SER	0	-0.088	-0.037	27.461	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	268	GLN	0	0.025	-0.008	25.435	-0.010	-0.010	0.000	0.000	0.000	0.000
107	A	269	ALA	0	-0.008	0.037	29.178	0.004	0.004	0.000	0.000	0.000	0.000
108	A	270	ASP	-1	-0.828	-0.916	32.841	-0.133	-0.133	0.000	0.000	0.000	0.000
109	A	271	MET	0	-0.073	-0.037	34.683	0.005	0.005	0.000	0.000	0.000	0.000
110	A	272	ALA	0	0.025	0.005	37.578	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	273	ILE	0	0.010	0.017	39.768	0.005	0.005	0.000	0.000	0.000	0.000
112	A	274	LEU	0	-0.022	-0.020	42.518	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	275	CYS	0	-0.066	-0.028	44.772	0.004	0.004	0.000	0.000	0.000	0.000
114	A	276	VAL	0	-0.004	-0.010	47.002	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	277	ASP	-1	-0.839	-0.917	50.029	-0.055	-0.055	0.000	0.000	0.000	0.000
116	A	278	CYS	0	-0.002	0.000	52.907	0.000	0.000	0.000	0.000	0.000	0.000
117	A	279	SER	0	-0.007	-0.014	56.225	0.002	0.002	0.000	0.000	0.000	0.000
118	A	280	THR	0	-0.022	-0.022	58.182	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	281	ASN	0	-0.057	-0.025	58.019	0.000	0.000	0.000	0.000	0.000	0.000
120	A	282	ALA	0	0.025	0.016	59.298	0.001	0.001	0.000	0.000	0.000	0.000
121	A	283	PHE	0	-0.061	-0.034	59.325	0.001	0.001	0.000	0.000	0.000	0.000
122	A	284	GLU	-1	-0.889	-0.945	63.731	-0.040	-0.040	0.000	0.000	0.000	0.000
123	A	285	SER	0	-0.012	0.001	62.681	0.000	0.000	0.000	0.000	0.000	0.000
124	A	286	GLY	0	0.067	0.040	60.114	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	287	PHE	0	-0.069	-0.039	51.394	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	288	ASP	-1	-0.903	-0.961	53.336	-0.056	-0.056	0.000	0.000	0.000	0.000
127	A	289	LEU	0	-0.007	0.011	46.542	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	290	ASP	-1	-0.780	-0.914	46.698	-0.075	-0.075	0.000	0.000	0.000	0.000
129	A	291	GLY	0	-0.031	-0.033	45.646	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	292	GLN	0	0.050	0.047	41.725	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	293	THR	0	0.028	-0.013	41.392	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	294	LYS	1	0.878	0.953	42.742	0.071	0.071	0.000	0.000	0.000	0.000
133	A	295	GLU	-1	-0.848	-0.918	37.871	-0.110	-0.110	0.000	0.000	0.000	0.000
134	A	296	HIS	0	-0.047	-0.024	36.972	-0.008	-0.008	0.000	0.000	0.000	0.000
135	A	297	MET	0	-0.007	0.007	38.479	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	298	LEU	0	0.025	0.031	39.072	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	299	LEU	0	-0.043	-0.024	33.964	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	300	ALA	0	0.010	0.000	35.310	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	301	SER	0	0.038	0.033	36.099	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	302	SER	0	-0.055	-0.038	34.596	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	303	LEU	0	-0.054	-0.045	29.632	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	304	GLY	0	0.000	0.002	32.224	-0.008	-0.008	0.000	0.000	0.000	0.000
143	A	305	ILE	0	-0.052	-0.007	34.499	0.003	0.003	0.000	0.000	0.000	0.000
144	A	306	HIS	0	0.014	0.001	35.725	0.009	0.009	0.000	0.000	0.000	0.000
145	A	307	ASN	0	-0.029	-0.015	39.566	0.009	0.009	0.000	0.000	0.000	0.000
146	A	308	LEU	0	-0.008	-0.004	40.870	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	309	ILE	0	-0.001	0.004	43.466	0.004	0.004	0.000	0.000	0.000	0.000
148	A	310	ILE	0	0.000	-0.007	45.591	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	311	ALA	0	-0.011	-0.005	47.821	0.003	0.003	0.000	0.000	0.000	0.000
150	A	312	MET	0	-0.039	-0.019	49.383	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	313	ASN	0	0.046	-0.004	50.610	0.004	0.004	0.000	0.000	0.000	0.000
152	A	314	LYS	1	0.871	0.942	52.488	0.060	0.060	0.000	0.000	0.000	0.000
153	A	315	MET	0	0.037	0.013	55.841	0.001	0.001	0.000	0.000	0.000	0.000
154	A	316	ASP	-1	-0.733	-0.825	58.486	-0.045	-0.045	0.000	0.000	0.000	0.000
155	A	317	ASN	0	-0.045	-0.013	58.944	0.002	0.002	0.000	0.000	0.000	0.000
156	A	318	VAL	0	-0.047	-0.021	60.236	0.000	0.000	0.000	0.000	0.000	0.000
157	A	319	ASP	-1	-0.883	-0.940	62.730	-0.038	-0.038	0.000	0.000	0.000	0.000
158	A	320	TRP	0	-0.060	-0.053	57.371	0.000	0.000	0.000	0.000	0.000	0.000
159	A	321	SER	0	0.004	0.013	62.461	0.001	0.001	0.000	0.000	0.000	0.000
160	A	322	GLN	0	0.061	0.017	62.107	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	323	GLN	0	-0.022	0.001	62.285	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	324	ARG	1	0.977	0.997	57.847	0.048	0.048	0.000	0.000	0.000	0.000
163	A	325	PHE	0	0.004	-0.014	55.473	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	326	GLU	-1	-0.914	-0.974	57.994	-0.050	-0.050	0.000	0.000	0.000	0.000
165	A	327	GLU	-1	-0.949	-0.972	59.645	-0.046	-0.046	0.000	0.000	0.000	0.000
166	A	328	ILE	0	-0.029	-0.022	54.300	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	329	LYS	1	0.955	0.980	53.999	0.052	0.052	0.000	0.000	0.000	0.000
168	A	330	SER	0	0.010	0.004	54.738	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	331	LYS	1	0.890	0.971	54.679	0.051	0.051	0.000	0.000	0.000	0.000
170	A	332	LEU	0	-0.039	-0.023	48.594	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	333	LEU	0	0.008	0.003	50.659	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	334	PRO	0	0.012	-0.001	50.649	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	335	TYR	0	0.021	0.011	44.526	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	336	LEU	0	-0.002	-0.016	45.203	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	337	VAL	0	0.015	0.007	45.863	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	338	ASP	-1	-0.995	-0.984	47.195	-0.071	-0.071	0.000	0.000	0.000	0.000
177	A	339	ILE	0	-0.078	-0.035	42.235	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	340	GLY	0	-0.044	-0.020	42.320	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	341	PHE	0	-0.068	-0.020	40.534	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	342	PHE	0	0.010	-0.009	43.165	0.003	0.003	0.000	0.000	0.000	0.000
181	A	343	GLU	-1	-0.893	-0.950	46.910	-0.057	-0.057	0.000	0.000	0.000	0.000
182	A	344	ASP	-1	-0.925	-0.960	48.626	-0.059	-0.059	0.000	0.000	0.000	0.000
183	A	345	ASN	0	-0.099	-0.040	43.435	0.002	0.002	0.000	0.000	0.000	0.000
184	A	346	ILE	0	-0.032	-0.018	45.048	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	347	ASN	0	-0.012	0.009	46.934	0.006	0.006	0.000	0.000	0.000	0.000
186	A	348	TRP	0	0.040	0.002	49.077	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	349	VAL	0	-0.001	0.000	50.309	0.002	0.002	0.000	0.000	0.000	0.000
188	A	350	PRO	0	0.028	0.037	52.523	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	351	ILE	0	-0.035	0.006	50.751	0.000	0.000	0.000	0.000	0.000	0.000
190	A	352	SER	0	0.008	-0.011	54.452	0.000	0.000	0.000	0.000	0.000	0.000
191	A	353	GLY	0	-0.024	-0.011	52.627	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	354	PHE	0	-0.088	-0.054	53.502	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	355	SER	0	0.049	0.012	56.199	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	356	GLY	0	-0.031	-0.031	53.626	0.000	0.000	0.000	0.000	0.000	0.000
195	A	357	GLU	-1	-0.793	-0.889	54.359	-0.045	-0.045	0.000	0.000	0.000	0.000
196	A	358	GLY	0	0.101	0.035	54.607	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	359	VAL	0	-0.084	-0.036	48.923	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	360	TYR	0	-0.023	-0.039	47.850	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	361	LYS	1	0.920	0.948	50.269	0.056	0.056	0.000	0.000	0.000	0.000
200	A	362	ILE	0	-0.034	0.031	53.721	0.002	0.002	0.000	0.000	0.000	0.000
201	A	363	GLU	-1	-0.943	-0.983	56.362	-0.043	-0.043	0.000	0.000	0.000	0.000
202	A	364	TYR	0	-0.082	-0.076	54.878	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	365	THR	0	0.030	0.019	59.973	0.001	0.001	0.000	0.000	0.000	0.000
204	A	366	ASP	-1	-0.878	-0.949	63.653	-0.035	-0.035	0.000	0.000	0.000	0.000
205	A	367	GLU	-1	-0.937	-0.977	66.354	-0.035	-0.035	0.000	0.000	0.000	0.000
206	A	368	VAL	0	-0.039	-0.017	60.258	0.000	0.000	0.000	0.000	0.000	0.000
207	A	369	ARG	1	0.816	0.902	57.446	0.044	0.044	0.000	0.000	0.000	0.000
208	A	370	GLN	0	-0.050	-0.001	63.546	0.000	0.000	0.000	0.000	0.000	0.000
209	A	371	TRP	0	-0.046	-0.019	59.278	0.000	0.000	0.000	0.000	0.000	0.000
210	A	372	TYR	0	-0.020	-0.003	54.123	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	373	ASN	0	0.037	0.003	60.195	0.000	0.000	0.000	0.000	0.000	0.000
212	A	374	GLY	0	-0.001	0.006	55.882	0.000	0.000	0.000	0.000	0.000	0.000
213	A	375	PRO	0	0.019	0.010	51.656	0.001	0.001	0.000	0.000	0.000	0.000
214	A	376	ASN	0	0.072	0.066	51.645	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	377	LEU	0	0.047	0.024	46.302	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	378	MET	0	0.000	0.011	44.566	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	379	SER	0	0.019	0.001	46.704	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	380	THR	0	-0.052	-0.033	46.640	0.000	0.000	0.000	0.000	0.000	0.000
219	A	381	LEU	0	-0.022	-0.017	41.719	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	382	GLU	-1	-0.760	-0.871	43.115	-0.067	-0.067	0.000	0.000	0.000	0.000
221	A	383	ASN	0	-0.048	-0.022	44.250	0.000	0.000	0.000	0.000	0.000	0.000
222	A	384	ALA	0	-0.027	-0.023	41.872	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	385	ALA	0	0.022	0.010	39.757	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	386	PHE	0	-0.006	0.001	40.024	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	387	LYS	1	0.901	0.951	41.867	0.075	0.075	0.000	0.000	0.000	0.000
226	A	388	ILE	0	0.050	0.028	35.679	0.000	0.000	0.000	0.000	0.000	0.000
227	A	389	SER	0	-0.013	-0.009	37.753	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	390	LYS	1	0.901	0.968	38.859	0.071	0.071	0.000	0.000	0.000	0.000
229	A	391	GLU	-1	-0.933	-0.970	36.559	-0.088	-0.088	0.000	0.000	0.000	0.000
230	A	392	ASN	0	0.030	-0.002	33.544	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	393	GLU	-1	-0.945	-0.957	35.228	-0.068	-0.068	0.000	0.000	0.000	0.000
232	A	394	GLY	0	-0.063	-0.036	37.261	0.004	0.004	0.000	0.000	0.000	0.000
233	A	395	ILE	0	-0.088	-0.026	30.826	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	396	ASN	0	-0.027	-0.005	32.125	0.007	0.007	0.000	0.000	0.000	0.000
235	A	397	LYS	1	0.903	0.930	27.995	0.061	0.061	0.000	0.000	0.000	0.000
236	A	398	ASP	-1	-0.929	-0.977	28.056	-0.081	-0.081	0.000	0.000	0.000	0.000
237	A	399	ASP	-1	-0.861	-0.908	28.882	-0.113	-0.113	0.000	0.000	0.000	0.000
238	A	400	PRO	0	-0.003	0.000	24.208	-0.007	-0.007	0.000	0.000	0.000	0.000
239	A	401	PHE	0	0.010	0.013	19.196	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	402	LEU	0	-0.013	-0.017	20.998	-0.023	-0.023	0.000	0.000	0.000	0.000
241	A	403	PHE	0	-0.005	0.010	18.527	0.015	0.015	0.000	0.000	0.000	0.000
242	A	404	SER	0	0.040	0.013	19.502	-0.048	-0.048	0.000	0.000	0.000	0.000
243	A	405	VAL	0	-0.020	0.000	15.563	0.021	0.021	0.000	0.000	0.000	0.000
244	A	406	LEU	0	-0.050	-0.042	18.900	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	407	GLU	-1	-0.897	-0.965	19.879	-0.245	-0.245	0.000	0.000	0.000	0.000
246	A	408	ILE	0	0.022	0.038	14.049	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	409	ILE	0	0.036	0.010	17.357	0.009	0.009	0.000	0.000	0.000	0.000
248	A	410	PRO	0	-0.022	0.020	17.195	-0.020	-0.020	0.000	0.000	0.000	0.000
249	A	411	SER	0	-0.021	-0.017	18.129	0.016	0.016	0.000	0.000	0.000	0.000
250	A	412	LYS	1	0.879	0.937	16.804	0.022	0.022	0.000	0.000	0.000	0.000
251	A	413	LYS	1	0.976	0.952	10.698	0.447	0.447	0.000	0.000	0.000	0.000
252	A	414	THR	0	0.071	0.051	13.666	0.050	0.050	0.000	0.000	0.000	0.000
253	A	415	SER	0	0.022	0.008	12.139	-0.010	-0.010	0.000	0.000	0.000	0.000
254	A	416	ASN	0	-0.087	-0.044	14.353	0.057	0.057	0.000	0.000	0.000	0.000
255	A	417	ASP	-1	-0.830	-0.882	9.746	-0.037	-0.037	0.000	0.000	0.000	0.000
256	A	418	LEU	0	-0.029	-0.026	11.846	-0.044	-0.044	0.000	0.000	0.000	0.000
257	A	419	ALA	0	-0.009	0.005	12.986	-0.046	-0.046	0.000	0.000	0.000	0.000
258	A	420	LEU	0	-0.008	0.020	15.124	0.036	0.036	0.000	0.000	0.000	0.000
259	A	421	VAL	0	0.017	0.011	14.710	-0.030	-0.030	0.000	0.000	0.000	0.000
260	A	422	SER	0	0.019	-0.013	17.958	0.027	0.027	0.000	0.000	0.000	0.000
261	A	423	GLY	0	0.015	-0.013	20.638	-0.035	-0.035	0.000	0.000	0.000	0.000
262	A	424	LYS	1	0.840	0.938	22.473	0.195	0.195	0.000	0.000	0.000	0.000
263	A	425	LEU	0	-0.013	0.023	23.838	-0.022	-0.022	0.000	0.000	0.000	0.000
264	A	426	GLU	-1	-0.911	-0.961	24.810	-0.181	-0.181	0.000	0.000	0.000	0.000
265	A	427	SER	0	-0.083	-0.073	25.544	0.016	0.016	0.000	0.000	0.000	0.000
266	A	428	GLY	0	0.067	0.054	25.859	-0.011	-0.011	0.000	0.000	0.000	0.000
267	A	429	SER	0	-0.004	-0.022	26.677	0.002	0.002	0.000	0.000	0.000	0.000
268	A	430	ILE	0	-0.021	0.000	20.743	-0.010	-0.010	0.000	0.000	0.000	0.000
269	A	431	GLN	0	0.046	0.008	24.611	0.013	0.013	0.000	0.000	0.000	0.000
270	A	432	PRO	0	-0.005	0.004	23.182	-0.009	-0.009	0.000	0.000	0.000	0.000
271	A	433	GLY	0	-0.097	-0.051	22.037	0.018	0.018	0.000	0.000	0.000	0.000
272	A	434	GLU	-1	-0.835	-0.878	21.494	-0.118	-0.118	0.000	0.000	0.000	0.000
273	A	435	SER	0	-0.040	-0.057	16.260	-0.007	-0.007	0.000	0.000	0.000	0.000
274	A	436	LEU	0	0.003	0.016	14.314	0.005	0.005	0.000	0.000	0.000	0.000
275	A	437	THR	0	0.015	0.000	11.483	-0.019	-0.019	0.000	0.000	0.000	0.000
276	A	438	ILE	0	-0.005	0.004	10.895	0.049	0.049	0.000	0.000	0.000	0.000
277	A	439	TYR	0	-0.007	0.013	10.816	-0.170	-0.170	0.000	0.000	0.000	0.000
278	A	440	PRO	0	-0.016	-0.028	10.640	0.050	0.050	0.000	0.000	0.000	0.000
279	A	441	SER	0	-0.030	-0.013	6.393	-0.034	-0.034	0.000	0.000	0.000	0.000
280	A	442	GLU	-1	-0.899	-0.963	6.913	-0.882	-0.882	0.000	0.000	0.000	0.000
281	A	443	GLN	0	0.031	0.025	6.526	0.320	0.320	0.000	0.000	0.000	0.000
282	A	444	SER	0	-0.040	-0.025	8.294	0.148	0.148	0.000	0.000	0.000	0.000
283	A	445	CYS	0	-0.064	-0.020	10.714	0.004	0.004	0.000	0.000	0.000	0.000
284	A	446	ILE	0	-0.006	-0.005	13.059	0.054	0.054	0.000	0.000	0.000	0.000
285	A	447	VAL	0	0.073	0.072	16.486	-0.020	-0.020	0.000	0.000	0.000	0.000
286	A	448	ASP	-1	-1.002	-1.012	19.077	-0.095	-0.095	0.000	0.000	0.000	0.000
287	A	449	LYS	1	0.905	0.927	21.509	0.139	0.139	0.000	0.000	0.000	0.000
288	A	450	ILE	0	0.075	0.057	22.336	-0.026	-0.026	0.000	0.000	0.000	0.000
289	A	451	GLN	0	0.009	0.026	23.615	0.018	0.018	0.000	0.000	0.000	0.000
290	A	452	VAL	0	0.070	0.033	26.415	-0.016	-0.016	0.000	0.000	0.000	0.000
291	A	453	GLY	0	0.074	0.042	29.169	0.006	0.006	0.000	0.000	0.000	0.000
292	A	454	SER	0	0.001	-0.034	30.463	-0.010	-0.010	0.000	0.000	0.000	0.000
293	A	455	GLN	0	0.065	0.031	30.790	-0.007	-0.007	0.000	0.000	0.000	0.000
294	A	456	GLN	0	-0.024	0.000	26.268	-0.022	-0.022	0.000	0.000	0.000	0.000
295	A	457	GLY	0	0.006	0.008	25.642	-0.010	-0.010	0.000	0.000	0.000	0.000
296	A	458	GLN	0	-0.084	-0.047	24.312	-0.014	-0.014	0.000	0.000	0.000	0.000
297	A	459	SER	0	-0.015	-0.020	24.365	0.002	0.002	0.000	0.000	0.000	0.000
298	A	460	THR	0	-0.058	-0.008	26.266	0.011	0.011	0.000	0.000	0.000	0.000
299	A	461	ASN	0	-0.043	-0.052	29.654	0.005	0.005	0.000	0.000	0.000	0.000
300	A	462	HIS	0	-0.040	-0.021	29.379	-0.007	-0.007	0.000	0.000	0.000	0.000
301	A	463	GLU	-1	-0.905	-0.920	31.197	-0.086	-0.086	0.000	0.000	0.000	0.000
302	A	464	GLU	-1	-0.900	-0.976	27.677	-0.114	-0.114	0.000	0.000	0.000	0.000
303	A	465	THR	0	-0.013	0.017	29.304	0.007	0.007	0.000	0.000	0.000	0.000
304	A	466	ASP	-1	-0.912	-0.966	28.443	-0.087	-0.087	0.000	0.000	0.000	0.000
305	A	467	VAL	0	-0.034	-0.041	28.514	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	468	ALA	0	-0.018	0.020	26.135	0.000	0.000	0.000	0.000	0.000	0.000
307	A	469	ILE	0	0.009	-0.026	27.948	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	470	LYS	1	0.955	0.978	28.387	0.125	0.125	0.000	0.000	0.000	0.000
309	A	471	GLY	0	-0.010	-0.013	28.790	0.011	0.011	0.000	0.000	0.000	0.000
310	A	472	ASP	-1	-0.835	-0.903	28.463	-0.132	-0.132	0.000	0.000	0.000	0.000
311	A	473	PHE	0	-0.026	-0.029	26.876	-0.017	-0.017	0.000	0.000	0.000	0.000
312	A	474	VAL	0	0.002	-0.002	23.709	0.013	0.013	0.000	0.000	0.000	0.000
313	A	475	THR	0	0.009	0.009	21.397	-0.027	-0.027	0.000	0.000	0.000	0.000
314	A	476	LEU	0	-0.002	0.017	18.825	0.024	0.024	0.000	0.000	0.000	0.000
315	A	477	LYS	1	0.920	0.953	19.001	0.100	0.100	0.000	0.000	0.000	0.000
316	A	478	LEU	0	-0.002	-0.014	14.243	0.024	0.024	0.000	0.000	0.000	0.000
317	A	479	ARG	1	0.936	0.947	15.005	0.077	0.077	0.000	0.000	0.000	0.000
318	A	480	LYS	1	0.898	0.939	9.782	0.000	0.000	0.000	0.000	0.000	0.000
319	A	481	ALA	0	0.043	0.009	9.703	-0.064	-0.064	0.000	0.000	0.000	0.000
320	A	482	TYR	0	-0.048	-0.033	5.246	0.345	0.345	0.000	0.000	0.000	0.000
321	A	483	PRO	0	-0.012	-0.025	7.790	-0.201	-0.201	0.000	0.000	0.000	0.000
322	A	484	GLU	-1	-0.876	-0.931	5.843	-1.637	-1.637	0.000	0.000	0.000	0.000
323	A	485	ASP	-1	-0.888	-0.900	4.345	-3.742	-3.517	-0.001	-0.021	-0.202	0.000
324	A	486	ILE	0	-0.075	-0.035	7.813	0.100	0.100	0.000	0.000	0.000	0.000
325	A	487	GLN	0	-0.038	-0.032	11.273	0.029	0.029	0.000	0.000	0.000	0.000
326	A	488	ASN	0	0.039	0.005	14.175	-0.011	-0.011	0.000	0.000	0.000	0.000
327	A	489	GLY	0	-0.001	-0.032	17.536	-0.010	-0.010	0.000	0.000	0.000	0.000
328	A	490	ASP	-1	-0.782	-0.863	12.567	-0.837	-0.837	0.000	0.000	0.000	0.000
329	A	491	LEU	0	0.022	0.019	15.551	0.053	0.053	0.000	0.000	0.000	0.000
330	A	492	ALA	0	-0.017	-0.008	15.439	-0.069	-0.069	0.000	0.000	0.000	0.000
331	A	493	ALA	0	0.028	0.010	16.680	0.042	0.042	0.000	0.000	0.000	0.000
332	A	494	SER	0	0.075	0.039	17.634	-0.023	-0.023	0.000	0.000	0.000	0.000
333	A	495	VAL	0	-0.092	-0.039	15.823	-0.023	-0.023	0.000	0.000	0.000	0.000
334	A	496	ASP	-1	-0.913	-0.957	17.640	-0.150	-0.150	0.000	0.000	0.000	0.000
335	A	497	TYR	0	0.000	0.013	19.621	0.004	0.004	0.000	0.000	0.000	0.000
336	A	498	SER	0	-0.011	-0.017	18.905	-0.028	-0.028	0.000	0.000	0.000	0.000
337	A	499	SER	0	-0.019	-0.013	19.990	0.004	0.004	0.000	0.000	0.000	0.000
338	A	500	ILE	0	-0.017	0.008	17.111	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	501	HIS	1	0.884	0.943	17.332	0.262	0.262	0.000	0.000	0.000	0.000
340	A	502	SER	0	0.059	0.039	13.430	-0.004	-0.004	0.000	0.000	0.000	0.000
341	A	503	ALA	0	0.000	-0.001	16.551	0.028	0.028	0.000	0.000	0.000	0.000
342	A	504	GLN	0	-0.015	-0.015	19.207	-0.027	-0.027	0.000	0.000	0.000	0.000
343	A	505	CYS	0	-0.029	-0.013	20.762	0.017	0.017	0.000	0.000	0.000	0.000
344	A	506	PHE	0	0.019	0.020	22.981	-0.008	-0.008	0.000	0.000	0.000	0.000
345	A	507	VAL	0	0.005	0.005	26.120	0.008	0.008	0.000	0.000	0.000	0.000
346	A	508	LEU	0	-0.013	-0.001	28.309	-0.006	-0.006	0.000	0.000	0.000	0.000
347	A	509	GLU	-1	-0.839	-0.911	31.415	-0.093	-0.093	0.000	0.000	0.000	0.000
348	A	510	LEU	0	-0.035	-0.032	33.120	-0.004	-0.004	0.000	0.000	0.000	0.000
349	A	511	THR	0	0.000	-0.014	35.857	0.010	0.010	0.000	0.000	0.000	0.000
350	A	512	THR	0	-0.054	0.004	37.993	-0.005	-0.005	0.000	0.000	0.000	0.000
351	A	513	PHE	0	0.059	0.012	37.168	0.005	0.005	0.000	0.000	0.000	0.000
352	A	514	ASP	-1	-0.874	-0.944	41.794	-0.071	-0.071	0.000	0.000	0.000	0.000
353	A	515	MET	0	-0.088	-0.030	39.498	-0.005	-0.005	0.000	0.000	0.000	0.000
354	A	516	ASN	0	0.002	-0.005	41.992	0.005	0.005	0.000	0.000	0.000	0.000
355	A	517	ARG	1	0.920	0.953	41.006	0.080	0.080	0.000	0.000	0.000	0.000
356	A	518	PRO	0	0.031	0.017	41.238	-0.003	-0.003	0.000	0.000	0.000	0.000
357	A	519	LEU	0	0.006	0.009	35.482	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	520	LEU	0	0.016	-0.010	37.557	0.005	0.005	0.000	0.000	0.000	0.000
359	A	521	PRO	0	0.009	-0.015	35.261	-0.006	-0.006	0.000	0.000	0.000	0.000
360	A	522	GLY	0	0.045	0.030	32.520	0.005	0.005	0.000	0.000	0.000	0.000
361	A	523	THR	0	-0.067	-0.026	32.834	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	524	PRO	0	0.051	0.021	30.085	-0.005	-0.005	0.000	0.000	0.000	0.000
363	A	525	PHE	0	-0.077	-0.061	28.807	0.011	0.011	0.000	0.000	0.000	0.000
364	A	526	ILE	0	0.015	0.006	26.649	-0.006	-0.006	0.000	0.000	0.000	0.000
365	A	527	LEU	0	-0.024	-0.005	24.491	0.012	0.012	0.000	0.000	0.000	0.000
366	A	528	PHE	0	0.024	0.008	25.508	-0.013	-0.013	0.000	0.000	0.000	0.000
367	A	529	ILE	0	0.045	0.004	22.467	0.013	0.013	0.000	0.000	0.000	0.000
368	A	530	GLY	0	0.036	0.032	23.527	-0.023	-0.023	0.000	0.000	0.000	0.000
369	A	531	VAL	0	0.001	-0.011	21.343	0.013	0.013	0.000	0.000	0.000	0.000
370	A	532	LYS	1	0.836	0.944	15.286	0.531	0.531	0.000	0.000	0.000	0.000
371	A	533	GLU	-1	-0.900	-0.957	21.995	-0.185	-0.185	0.000	0.000	0.000	0.000
372	A	534	GLN	0	-0.044	-0.022	19.535	-0.050	-0.050	0.000	0.000	0.000	0.000
373	A	535	PRO	0	0.030	0.029	22.316	0.020	0.020	0.000	0.000	0.000	0.000
374	A	536	ALA	0	0.021	-0.001	23.902	-0.016	-0.016	0.000	0.000	0.000	0.000
375	A	537	ARG	1	0.911	0.960	26.259	0.151	0.151	0.000	0.000	0.000	0.000
376	A	538	ILE	0	-0.016	0.015	28.949	-0.005	-0.005	0.000	0.000	0.000	0.000
377	A	539	LYS	1	0.931	0.979	26.456	0.139	0.139	0.000	0.000	0.000	0.000
378	A	540	ARG	1	0.902	0.932	31.091	0.108	0.108	0.000	0.000	0.000	0.000
379	A	541	LEU	0	-0.010	0.019	34.103	-0.005	-0.005	0.000	0.000	0.000	0.000
380	A	542	ILE	0	-0.051	-0.018	32.950	0.006	0.006	0.000	0.000	0.000	0.000
381	A	543	SER	0	0.006	-0.012	37.450	0.005	0.005	0.000	0.000	0.000	0.000
382	A	544	PHE	0	-0.001	0.015	39.928	-0.003	-0.003	0.000	0.000	0.000	0.000
383	A	545	ILE	0	-0.005	0.017	38.848	0.002	0.002	0.000	0.000	0.000	0.000
384	A	546	ASP	-1	-0.930	-0.961	42.946	-0.059	-0.059	0.000	0.000	0.000	0.000
385	A	547	LYS	1	0.963	0.967	45.888	0.064	0.064	0.000	0.000	0.000	0.000
386	A	548	GLY	0	0.027	0.037	43.721	0.000	0.000	0.000	0.000	0.000	0.000
387	A	549	ASN	0	-0.006	-0.040	38.219	-0.007	-0.007	0.000	0.000	0.000	0.000
388	A	550	THR	0	-0.016	0.007	41.026	-0.002	-0.002	0.000	0.000	0.000	0.000
389	A	551	ALA	0	0.044	0.027	40.699	0.000	0.000	0.000	0.000	0.000	0.000
390	A	552	SER	0	-0.009	0.010	42.661	0.004	0.004	0.000	0.000	0.000	0.000
391	A	553	LYS	1	0.991	0.969	44.708	0.047	0.047	0.000	0.000	0.000	0.000
392	A	554	LYS	1	0.892	0.958	47.174	0.061	0.061	0.000	0.000	0.000	0.000
393	A	555	LYS	1	0.964	0.967	45.225	0.047	0.047	0.000	0.000	0.000	0.000
394	A	556	ILE	0	0.038	0.031	40.323	0.001	0.001	0.000	0.000	0.000	0.000
395	A	557	ARG	1	0.890	0.947	42.206	0.055	0.055	0.000	0.000	0.000	0.000
396	A	558	HIS	0	0.024	-0.004	41.228	-0.004	-0.004	0.000	0.000	0.000	0.000
397	A	559	LEU	0	0.012	0.018	37.694	0.002	0.002	0.000	0.000	0.000	0.000
398	A	560	GLY	0	0.055	0.031	41.211	-0.003	-0.003	0.000	0.000	0.000	0.000
399	A	561	SER	0	0.067	0.017	42.822	-0.004	-0.004	0.000	0.000	0.000	0.000
400	A	562	LYS	1	0.962	0.988	43.772	0.077	0.077	0.000	0.000	0.000	0.000
401	A	563	GLN	0	-0.064	-0.034	42.699	0.002	0.002	0.000	0.000	0.000	0.000
402	A	564	ARG	1	0.913	0.947	39.101	0.085	0.085	0.000	0.000	0.000	0.000
403	A	565	ALA	0	-0.026	-0.039	38.835	0.006	0.006	0.000	0.000	0.000	0.000
404	A	566	PHE	0	0.030	0.040	34.799	-0.005	-0.005	0.000	0.000	0.000	0.000
405	A	567	VAL	0	-0.008	-0.020	32.103	0.006	0.006	0.000	0.000	0.000	0.000
406	A	568	GLU	-1	-0.844	-0.917	28.459	-0.132	-0.132	0.000	0.000	0.000	0.000
407	A	569	ILE	0	-0.018	0.003	26.143	0.008	0.008	0.000	0.000	0.000	0.000
408	A	570	GLU	-1	-0.909	-0.972	24.347	-0.162	-0.162	0.000	0.000	0.000	0.000
409	A	571	LEU	0	0.010	0.007	19.531	0.006	0.006	0.000	0.000	0.000	0.000
410	A	572	ILE	0	-0.003	-0.001	22.566	0.010	0.010	0.000	0.000	0.000	0.000
411	A	573	GLU	-1	-0.949	-0.982	20.532	-0.198	-0.198	0.000	0.000	0.000	0.000
412	A	574	VAL	0	0.009	0.012	15.569	-0.014	-0.014	0.000	0.000	0.000	0.000
413	A	575	LYS	1	0.931	0.969	14.034	0.284	0.284	0.000	0.000	0.000	0.000
414	A	576	ARG	1	0.835	0.896	9.467	0.982	0.982	0.000	0.000	0.000	0.000
415	A	577	TRP	0	0.022	0.012	11.390	0.096	0.096	0.000	0.000	0.000	0.000
416	A	578	ILE	0	0.002	-0.006	13.993	-0.053	-0.053	0.000	0.000	0.000	0.000
417	A	579	PRO	0	-0.020	0.005	14.838	0.026	0.026	0.000	0.000	0.000	0.000
418	A	580	LEU	0	-0.024	-0.021	17.038	0.035	0.035	0.000	0.000	0.000	0.000
419	A	581	LEU	0	0.053	0.016	20.643	-0.008	-0.008	0.000	0.000	0.000	0.000
420	A	582	THR	0	-0.024	-0.017	23.302	0.003	0.003	0.000	0.000	0.000	0.000
421	A	583	ALA	0	-0.002	-0.013	26.875	0.000	0.000	0.000	0.000	0.000	0.000
422	A	584	HIS	0	-0.067	-0.032	29.073	0.004	0.004	0.000	0.000	0.000	0.000
423	A	585	GLU	-1	-0.872	-0.915	25.594	-0.152	-0.152	0.000	0.000	0.000	0.000
424	A	586	ASN	0	0.014	-0.004	26.592	0.000	0.000	0.000	0.000	0.000	0.000
425	A	587	ASP	-1	-0.829	-0.916	28.564	-0.136	-0.136	0.000	0.000	0.000	0.000
426	A	588	ARG	1	0.850	0.938	28.582	0.153	0.153	0.000	0.000	0.000	0.000
427	A	589	LEU	0	0.026	-0.005	23.117	-0.006	-0.006	0.000	0.000	0.000	0.000
428	A	590	GLY	0	0.005	0.023	25.734	-0.013	-0.013	0.000	0.000	0.000	0.000
429	A	591	ARG	1	0.807	0.921	27.773	0.146	0.146	0.000	0.000	0.000	0.000
430	A	592	VAL	0	-0.025	-0.014	26.571	-0.014	-0.014	0.000	0.000	0.000	0.000
431	A	593	VAL	0	0.013	0.005	29.113	0.015	0.015	0.000	0.000	0.000	0.000
432	A	594	LEU	0	-0.030	-0.013	29.913	-0.010	-0.010	0.000	0.000	0.000	0.000
433	A	595	ARG	1	0.908	0.957	31.359	0.142	0.142	0.000	0.000	0.000	0.000
434	A	596	LYS	1	0.942	0.967	32.190	0.102	0.102	0.000	0.000	0.000	0.000
435	A	597	ASP	-1	-0.931	-0.964	34.452	-0.091	-0.091	0.000	0.000	0.000	0.000
436	A	598	GLY	0	-0.012	0.001	34.936	0.004	0.004	0.000	0.000	0.000	0.000
437	A	599	ARG	1	0.929	0.966	36.194	0.091	0.091	0.000	0.000	0.000	0.000
438	A	600	THR	0	0.060	0.021	35.451	-0.009	-0.009	0.000	0.000	0.000	0.000
439	A	601	ILE	0	-0.061	-0.030	34.438	0.007	0.007	0.000	0.000	0.000	0.000
440	A	602	ALA	0	0.004	-0.008	35.135	0.005	0.005	0.000	0.000	0.000	0.000
441	A	603	ALA	0	0.065	0.061	33.727	-0.008	-0.008	0.000	0.000	0.000	0.000
442	A	604	GLY	0	-0.011	-0.011	32.568	0.008	0.008	0.000	0.000	0.000	0.000
443	A	605	LYS	1	0.963	0.999	31.039	0.108	0.108	0.000	0.000	0.000	0.000
444	A	606	ILE	0	-0.002	0.001	24.778	0.008	0.008	0.000	0.000	0.000	0.000
445	A	607	SER	0	0.014	0.005	28.816	0.000	0.000	0.000	0.000	0.000	0.000
446	A	608	GLU	-1	-0.920	-0.969	27.783	-0.119	-0.119	0.000	0.000	0.000	0.000
447	A	609	ILE	0	0.081	0.045	21.470	-0.007	-0.007	0.000	0.000	0.000	0.000
448	A	610	THR	0	-0.032	-0.012	24.815	0.006	0.006	0.000	0.000	0.000	0.000
449	A	611	GLN	0	-0.068	-0.037	20.271	-0.020	-0.020	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:139:VAL)