FMO DATABASE

FMODB ID: 59LNZ

Calculation Name: 3LML-A-Xray313

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3LML

Chain ID: A

ChEMBL ID:

UniProt ID: Q92CB1

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:

Apendix: None

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	442
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-7277700.07457
FMO2-HF: Nuclear repulsion	7111320.304166
FMO2-HF: Total energy	-166379.770404
FMO2-MP2: Total energy	-166874.117314

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:15:ACE )

Summations of interaction energy for fragment #1(A:15:ACE )

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
5.646	-2.233	5.475	3.836	-1.432	-0.004

Interaction energy analysis for fragmet #1(A:15:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.028 / q_NPA : -0.034

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	17	GLY	0	0.034	0.032	3.996	-0.239	0.090	0.002	-0.246	-0.086	0.000
4	A	18	ILE	0	0.047	0.035	7.137	0.006	0.006	0.000	0.000	0.000	0.000
5	A	19	TYR	0	0.085	0.028	4.301	0.049	0.156	0.000	-0.016	-0.091	0.000
6	A	20	THR	0	-0.010	0.011	2.335	6.492	-1.881	5.473	4.105	-1.204	-0.004
7	A	21	ASN	0	-0.006	-0.001	5.186	0.301	0.359	0.000	-0.007	-0.051	0.000
8	A	22	PHE	0	0.036	0.023	8.732	0.209	0.209	0.000	0.000	0.000	0.000
9	A	23	LYS	1	0.937	0.966	6.173	-0.246	-0.246	0.000	0.000	0.000	0.000
10	A	24	ALA	0	0.000	0.007	8.341	0.115	0.115	0.000	0.000	0.000	0.000
11	A	25	ALA	0	0.002	0.010	9.861	0.074	0.074	0.000	0.000	0.000	0.000
12	A	26	ALA	0	0.052	0.013	12.932	0.042	0.042	0.000	0.000	0.000	0.000
13	A	27	ALA	0	0.015	0.006	11.330	0.033	0.033	0.000	0.000	0.000	0.000
14	A	28	GLU	-1	-0.955	-0.979	13.341	-0.019	-0.019	0.000	0.000	0.000	0.000
15	A	29	ARG	1	0.907	0.979	15.304	0.095	0.095	0.000	0.000	0.000	0.000
16	A	30	THR	0	-0.057	-0.021	16.643	0.008	0.008	0.000	0.000	0.000	0.000
17	A	31	LYS	1	0.930	0.985	14.782	-0.057	-0.057	0.000	0.000	0.000	0.000
18	A	32	ALA	0	-0.036	-0.019	18.017	-0.014	-0.014	0.000	0.000	0.000	0.000
19	A	33	GLY	0	-0.019	-0.016	20.715	0.008	0.008	0.000	0.000	0.000	0.000
20	A	34	GLU	-1	-0.955	-0.974	22.877	0.008	0.008	0.000	0.000	0.000	0.000
21	A	35	ARG	1	0.804	0.900	19.135	0.002	0.002	0.000	0.000	0.000	0.000
22	A	36	GLY	0	0.090	0.028	23.766	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	37	THR	0	-0.071	-0.016	24.198	0.006	0.006	0.000	0.000	0.000	0.000
24	A	38	VAL	0	0.070	0.020	26.895	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	39	ALA	0	0.023	0.040	30.479	0.001	0.001	0.000	0.000	0.000	0.000
26	A	40	LEU	0	-0.007	-0.024	32.854	0.003	0.003	0.000	0.000	0.000	0.000
27	A	41	PRO	0	-0.038	0.018	36.198	0.000	0.000	0.000	0.000	0.000	0.000
28	A	42	LEU	0	0.017	-0.015	39.066	0.003	0.003	0.000	0.000	0.000	0.000
29	A	43	ALA	0	0.012	0.000	41.624	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	44	ALA	0	0.013	0.010	42.222	0.001	0.001	0.000	0.000	0.000	0.000
31	A	45	SER	0	-0.051	-0.052	44.279	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	46	TRP	0	-0.019	-0.031	41.484	0.001	0.001	0.000	0.000	0.000	0.000
33	A	47	GLY	0	0.063	0.023	40.651	0.000	0.000	0.000	0.000	0.000	0.000
34	A	48	ALA	0	-0.013	-0.007	38.322	0.001	0.001	0.000	0.000	0.000	0.000
35	A	49	ALA	0	0.014	0.015	40.314	0.000	0.000	0.000	0.000	0.000	0.000
36	A	50	LYS	1	0.926	0.967	41.303	0.034	0.034	0.000	0.000	0.000	0.000
37	A	51	GLU	-1	-0.912	-0.954	36.456	-0.049	-0.049	0.000	0.000	0.000	0.000
38	A	52	PHE	0	-0.008	-0.019	32.862	0.004	0.004	0.000	0.000	0.000	0.000
39	A	53	VAL	0	-0.026	-0.005	33.326	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	54	GLU	-1	-0.905	-0.942	25.859	-0.061	-0.061	0.000	0.000	0.000	0.000
41	A	55	ILE	0	-0.036	-0.026	30.430	0.002	0.002	0.000	0.000	0.000	0.000
42	A	56	ASN	0	-0.060	-0.047	25.973	0.002	0.002	0.000	0.000	0.000	0.000
43	A	57	LYS	1	0.872	0.964	27.378	0.025	0.025	0.000	0.000	0.000	0.000
44	A	58	GLU	-1	-0.870	-0.937	30.642	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	59	GLU	-1	-0.894	-0.969	32.191	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	60	ASP	-1	-0.849	-0.939	29.983	-0.029	-0.029	0.000	0.000	0.000	0.000
47	A	61	VAL	0	-0.012	-0.009	33.546	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	62	GLU	-1	-0.872	-0.934	36.535	-0.010	-0.010	0.000	0.000	0.000	0.000
49	A	63	LYS	1	0.881	0.943	32.912	0.028	0.028	0.000	0.000	0.000	0.000
50	A	64	LYS	1	0.840	0.922	30.646	0.038	0.038	0.000	0.000	0.000	0.000
51	A	65	LEU	0	-0.015	-0.017	37.155	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	66	GLY	0	-0.028	0.005	40.154	0.001	0.001	0.000	0.000	0.000	0.000
53	A	67	LEU	0	-0.035	-0.010	41.823	0.002	0.002	0.000	0.000	0.000	0.000
54	A	68	SER	0	0.120	0.066	41.051	0.000	0.000	0.000	0.000	0.000	0.000
55	A	69	LEU	0	0.056	0.023	35.855	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	70	ALA	0	0.022	-0.003	39.831	0.000	0.000	0.000	0.000	0.000	0.000
57	A	71	HIS	0	0.007	0.044	42.733	0.001	0.001	0.000	0.000	0.000	0.000
58	A	72	GLN	0	0.034	0.011	44.323	0.001	0.001	0.000	0.000	0.000	0.000
59	A	73	SER	0	-0.025	-0.050	44.245	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	74	PHE	0	-0.025	-0.012	39.912	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	75	LEU	0	-0.002	0.018	40.802	0.001	0.001	0.000	0.000	0.000	0.000
62	A	76	LEU	0	0.046	0.005	40.496	0.001	0.001	0.000	0.000	0.000	0.000
63	A	77	LEU	0	0.045	0.030	34.861	0.000	0.000	0.000	0.000	0.000	0.000
64	A	78	ARG	1	0.892	0.940	36.290	0.006	0.006	0.000	0.000	0.000	0.000
65	A	79	GLU	-1	-0.776	-0.885	36.625	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	80	THR	0	-0.018	-0.012	32.960	0.000	0.000	0.000	0.000	0.000	0.000
67	A	81	LEU	0	0.013	-0.020	31.208	0.000	0.000	0.000	0.000	0.000	0.000
68	A	82	LYS	1	0.739	0.898	32.287	0.002	0.002	0.000	0.000	0.000	0.000
69	A	83	LEU	0	-0.053	-0.021	30.745	0.004	0.004	0.000	0.000	0.000	0.000
70	A	84	ALA	0	-0.038	0.000	28.671	0.000	0.000	0.000	0.000	0.000	0.000
71	A	85	LYS	1	0.918	0.986	21.171	0.039	0.039	0.000	0.000	0.000	0.000
72	A	86	THR	0	-0.093	-0.048	25.334	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	87	VAL	0	0.025	0.006	27.648	0.000	0.000	0.000	0.000	0.000	0.000
74	A	88	LEU	0	0.005	0.010	28.003	0.001	0.001	0.000	0.000	0.000	0.000
75	A	89	VAL	0	0.001	-0.005	31.738	0.001	0.001	0.000	0.000	0.000	0.000
76	A	90	TYR	0	0.018	0.018	35.461	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	91	ARG	1	0.755	0.871	37.634	0.028	0.028	0.000	0.000	0.000	0.000
78	A	92	LEU	0	-0.020	-0.021	40.931	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	93	ASN	0	0.000	0.023	43.556	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	94	ASP	-1	-0.853	-0.927	45.239	-0.028	-0.028	0.000	0.000	0.000	0.000
81	A	95	GLY	0	-0.012	-0.027	47.483	0.002	0.002	0.000	0.000	0.000	0.000
82	A	96	ILE	0	-0.044	0.006	50.347	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	97	LYS	1	0.977	0.978	47.415	0.027	0.027	0.000	0.000	0.000	0.000
84	A	98	ALA	0	-0.004	0.022	51.511	0.001	0.001	0.000	0.000	0.000	0.000
85	A	99	THR	0	-0.035	-0.020	52.734	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	100	ALA	0	0.067	0.028	55.328	0.001	0.001	0.000	0.000	0.000	0.000
87	A	101	THR	0	-0.032	-0.006	56.957	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	102	LEU	0	-0.005	0.005	54.468	0.001	0.001	0.000	0.000	0.000	0.000
89	A	103	ALA	0	-0.064	-0.021	58.547	0.000	0.000	0.000	0.000	0.000	0.000
90	A	104	THR	0	-0.008	0.012	61.131	0.001	0.001	0.000	0.000	0.000	0.000
91	A	105	ASP	-1	-0.921	-0.970	61.190	-0.015	-0.015	0.000	0.000	0.000	0.000
92	A	106	VAL	0	0.011	0.007	55.220	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	107	VAL	0	-0.043	-0.029	55.104	0.000	0.000	0.000	0.000	0.000	0.000
94	A	108	VAL	0	0.056	0.029	51.452	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	109	THR	0	-0.011	-0.015	50.069	0.001	0.001	0.000	0.000	0.000	0.000
96	A	110	ALA	0	0.010	0.001	48.343	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	111	LYS	1	0.894	0.981	38.994	0.034	0.034	0.000	0.000	0.000	0.000
98	A	112	TYR	0	-0.012	-0.017	38.935	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	113	GLY	0	0.030	0.018	45.465	0.001	0.001	0.000	0.000	0.000	0.000
100	A	114	GLY	0	0.043	0.019	47.138	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	115	ILE	0	-0.074	-0.051	49.236	0.000	0.000	0.000	0.000	0.000	0.000
102	A	116	VAL	0	-0.015	0.005	45.235	0.001	0.001	0.000	0.000	0.000	0.000
103	A	117	GLY	0	0.024	0.003	48.456	0.000	0.000	0.000	0.000	0.000	0.000
104	A	118	ASN	0	-0.066	-0.037	49.841	0.000	0.000	0.000	0.000	0.000	0.000
105	A	119	SER	0	-0.010	0.017	49.358	0.001	0.001	0.000	0.000	0.000	0.000
106	A	120	ILE	0	-0.053	-0.012	47.374	0.000	0.000	0.000	0.000	0.000	0.000
107	A	121	THR	0	-0.010	-0.006	50.650	0.000	0.000	0.000	0.000	0.000	0.000
108	A	122	ILE	0	0.031	0.024	51.102	0.000	0.000	0.000	0.000	0.000	0.000
109	A	123	LYS	1	0.907	0.964	53.109	0.008	0.008	0.000	0.000	0.000	0.000
110	A	124	VAL	0	-0.052	-0.003	54.045	0.000	0.000	0.000	0.000	0.000	0.000
111	A	125	ASP	-1	-0.810	-0.901	55.446	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	126	GLU	-1	-0.939	-0.982	56.730	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	127	ASN	0	0.001	-0.002	52.258	0.001	0.001	0.000	0.000	0.000	0.000
114	A	128	VAL	0	0.040	0.010	54.217	0.000	0.000	0.000	0.000	0.000	0.000
115	A	129	VAL	0	-0.112	-0.049	51.755	0.001	0.001	0.000	0.000	0.000	0.000
116	A	130	ASP	-1	-0.848	-0.939	54.569	-0.011	-0.011	0.000	0.000	0.000	0.000
117	A	131	SER	0	-0.012	0.015	56.467	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	132	SER	0	-0.084	-0.037	57.405	0.000	0.000	0.000	0.000	0.000	0.000
119	A	133	LYS	1	0.878	0.936	51.650	0.014	0.014	0.000	0.000	0.000	0.000
120	A	134	LYS	1	0.923	0.966	54.729	0.012	0.012	0.000	0.000	0.000	0.000
121	A	135	ASP	-1	-0.880	-0.953	51.947	-0.011	-0.011	0.000	0.000	0.000	0.000
122	A	136	VAL	0	-0.012	-0.007	51.053	0.001	0.001	0.000	0.000	0.000	0.000
123	A	137	THR	0	0.000	-0.002	49.021	0.000	0.000	0.000	0.000	0.000	0.000
124	A	138	THR	0	0.000	-0.005	46.984	0.000	0.000	0.000	0.000	0.000	0.000
125	A	139	TYR	0	-0.074	-0.037	47.546	0.000	0.000	0.000	0.000	0.000	0.000
126	A	140	LEU	0	0.024	0.004	43.851	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	141	ASN	0	0.033	0.009	46.987	0.000	0.000	0.000	0.000	0.000	0.000
128	A	142	GLU	-1	-0.925	-0.967	49.604	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	143	VAL	0	-0.037	-0.002	44.646	0.001	0.001	0.000	0.000	0.000	0.000
130	A	144	ALA	0	-0.039	-0.020	46.246	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	145	VAL	0	-0.019	-0.012	42.709	0.000	0.000	0.000	0.000	0.000	0.000
132	A	146	ASP	-1	-0.867	-0.951	42.429	-0.021	-0.021	0.000	0.000	0.000	0.000
133	A	147	LYS	1	0.909	0.977	44.454	0.010	0.010	0.000	0.000	0.000	0.000
134	A	148	GLN	0	-0.015	-0.010	45.512	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	149	VAL	0	-0.012	0.003	47.614	0.001	0.001	0.000	0.000	0.000	0.000
136	A	150	VAL	0	-0.002	0.014	49.289	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	151	GLY	0	-0.001	-0.003	51.579	0.001	0.001	0.000	0.000	0.000	0.000
138	A	152	THR	0	-0.060	-0.028	53.699	0.001	0.001	0.000	0.000	0.000	0.000
139	A	153	ALA	0	0.072	0.017	53.675	0.000	0.000	0.000	0.000	0.000	0.000
140	A	154	SER	0	-0.009	-0.024	52.607	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	155	GLU	-1	-0.900	-0.956	49.755	-0.019	-0.019	0.000	0.000	0.000	0.000
142	A	156	LEU	0	-0.040	0.004	48.465	0.000	0.000	0.000	0.000	0.000	0.000
143	A	157	ILE	0	-0.015	-0.003	42.668	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	158	ASP	-1	-0.860	-0.931	44.288	-0.026	-0.026	0.000	0.000	0.000	0.000
145	A	159	SER	0	0.046	0.033	42.090	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	160	ASN	0	-0.106	-0.069	37.114	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	161	TYR	0	0.036	-0.009	40.825	0.000	0.000	0.000	0.000	0.000	0.000
148	A	162	VAL	0	0.017	0.010	44.656	0.001	0.001	0.000	0.000	0.000	0.000
149	A	163	SER	0	0.012	0.012	46.222	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	164	PHE	0	0.016	0.015	47.662	0.001	0.001	0.000	0.000	0.000	0.000
151	A	165	LYS	1	0.939	0.964	50.989	0.021	0.021	0.000	0.000	0.000	0.000
152	A	166	THR	0	-0.052	-0.005	52.912	0.001	0.001	0.000	0.000	0.000	0.000
153	A	167	THR	0	0.019	-0.004	55.435	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	168	SER	0	-0.022	-0.022	58.892	0.000	0.000	0.000	0.000	0.000	0.000
155	A	169	THR	0	-0.058	-0.024	61.895	0.000	0.000	0.000	0.000	0.000	0.000
156	A	170	SER	0	0.009	0.016	58.580	0.000	0.000	0.000	0.000	0.000	0.000
157	A	171	GLU	-1	-0.905	-0.948	60.651	-0.012	-0.012	0.000	0.000	0.000	0.000
158	A	172	LEU	0	0.028	0.003	54.704	0.000	0.000	0.000	0.000	0.000	0.000
159	A	173	GLN	0	0.004	-0.012	59.362	0.000	0.000	0.000	0.000	0.000	0.000
160	A	174	GLN	0	0.013	0.005	59.791	0.000	0.000	0.000	0.000	0.000	0.000
161	A	175	SER	0	-0.032	-0.040	58.727	0.000	0.000	0.000	0.000	0.000	0.000
162	A	176	SER	0	0.000	0.000	58.971	0.000	0.000	0.000	0.000	0.000	0.000
163	A	177	GLY	0	0.016	-0.006	57.380	0.000	0.000	0.000	0.000	0.000	0.000
164	A	178	THR	0	-0.097	-0.011	56.964	0.000	0.000	0.000	0.000	0.000	0.000
165	A	179	THR	0	0.070	0.010	55.595	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	180	LEU	0	-0.064	-0.029	51.312	0.000	0.000	0.000	0.000	0.000	0.000
167	A	181	VAL	0	0.010	-0.009	55.357	0.001	0.001	0.000	0.000	0.000	0.000
168	A	182	GLY	0	0.006	0.005	56.821	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	183	GLY	0	-0.014	-0.004	53.013	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	184	THR	0	-0.026	-0.030	52.809	0.001	0.001	0.000	0.000	0.000	0.000
171	A	185	ASP	-1	-0.679	-0.816	49.260	-0.018	-0.018	0.000	0.000	0.000	0.000
172	A	186	GLN	0	-0.079	-0.016	50.772	0.000	0.000	0.000	0.000	0.000	0.000
173	A	187	PRO	0	0.001	-0.015	50.666	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	188	VAL	0	0.015	0.008	46.655	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	189	THR	0	0.008	0.028	49.475	0.001	0.001	0.000	0.000	0.000	0.000
176	A	190	ASN	0	0.036	-0.010	48.690	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	191	LEU	0	-0.023	-0.023	48.048	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	192	ASP	-1	-0.809	-0.911	45.442	-0.028	-0.028	0.000	0.000	0.000	0.000
179	A	193	TYR	0	0.008	-0.008	43.194	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	194	THR	0	-0.024	-0.004	42.731	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	195	GLN	0	-0.030	-0.034	42.065	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	196	PHE	0	0.030	0.022	36.366	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	197	LEU	0	-0.023	-0.011	37.981	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	198	VAL	0	-0.026	-0.006	37.651	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	199	SER	0	-0.004	-0.001	36.307	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	200	ALA	0	-0.043	-0.017	34.011	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	201	GLU	-1	-0.905	-0.956	32.596	-0.062	-0.062	0.000	0.000	0.000	0.000
188	A	202	GLY	0	-0.067	-0.022	31.060	-0.006	-0.006	0.000	0.000	0.000	0.000
189	A	203	GLU	-1	-0.892	-0.952	29.019	-0.072	-0.072	0.000	0.000	0.000	0.000
190	A	204	TYR	0	-0.086	-0.035	22.915	-0.009	-0.009	0.000	0.000	0.000	0.000
191	A	205	PHE	0	-0.008	-0.015	26.196	0.004	0.004	0.000	0.000	0.000	0.000
192	A	206	ASP	-1	-0.884	-0.940	24.368	-0.065	-0.065	0.000	0.000	0.000	0.000
193	A	207	THR	0	-0.056	-0.044	27.290	0.001	0.001	0.000	0.000	0.000	0.000
194	A	208	ILE	0	-0.035	0.005	30.954	0.000	0.000	0.000	0.000	0.000	0.000
195	A	209	ALA	0	0.029	0.000	34.062	0.003	0.003	0.000	0.000	0.000	0.000
196	A	210	PHE	0	0.006	-0.009	37.172	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	211	PRO	0	0.009	0.008	40.119	0.001	0.001	0.000	0.000	0.000	0.000
198	A	212	VAL	0	-0.044	-0.017	42.968	0.001	0.001	0.000	0.000	0.000	0.000
199	A	213	SER	0	0.050	0.013	45.935	0.001	0.001	0.000	0.000	0.000	0.000
200	A	214	SER	0	-0.008	-0.049	49.348	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	215	SER	0	-0.032	0.004	50.677	0.000	0.000	0.000	0.000	0.000	0.000
202	A	216	ASP	-1	-0.844	-0.920	50.822	-0.020	-0.020	0.000	0.000	0.000	0.000
203	A	217	VAL	0	0.069	0.029	50.204	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	218	ALA	0	0.012	0.015	49.626	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	219	LEU	0	0.038	0.011	45.971	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	220	LYS	1	0.900	0.977	45.183	0.015	0.015	0.000	0.000	0.000	0.000
207	A	221	THR	0	-0.014	-0.009	44.654	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	222	SER	0	-0.076	-0.059	44.721	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	223	PHE	0	0.030	0.014	37.743	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	224	VAL	0	0.028	0.001	40.311	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	225	SER	0	-0.078	-0.039	40.177	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	226	PHE	0	0.028	0.009	34.731	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	227	VAL	0	0.006	0.003	34.779	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	228	LYS	1	0.950	0.968	35.463	0.028	0.028	0.000	0.000	0.000	0.000
215	A	229	ARG	1	0.851	0.947	36.363	0.051	0.051	0.000	0.000	0.000	0.000
216	A	230	MET	0	0.019	0.027	30.315	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	231	ARG	1	0.832	0.931	30.773	0.041	0.041	0.000	0.000	0.000	0.000
218	A	232	ASP	-1	-0.947	-0.971	31.856	-0.051	-0.051	0.000	0.000	0.000	0.000
219	A	233	GLU	-1	-0.946	-0.971	34.374	-0.053	-0.053	0.000	0.000	0.000	0.000
220	A	234	GLN	0	-0.010	-0.008	31.186	0.000	0.000	0.000	0.000	0.000	0.000
221	A	235	GLY	0	-0.046	-0.012	28.917	-0.008	-0.008	0.000	0.000	0.000	0.000
222	A	236	VAL	0	-0.020	-0.006	27.041	-0.007	-0.007	0.000	0.000	0.000	0.000
223	A	237	LYS	1	0.881	0.937	26.966	0.072	0.072	0.000	0.000	0.000	0.000
224	A	238	ILE	0	0.025	0.029	27.932	0.001	0.001	0.000	0.000	0.000	0.000
225	A	239	LYS	1	0.888	0.951	30.075	0.033	0.033	0.000	0.000	0.000	0.000
226	A	240	GLY	0	0.037	0.022	32.576	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	241	VAL	0	-0.022	-0.010	35.553	0.003	0.003	0.000	0.000	0.000	0.000
228	A	242	VAL	0	0.003	0.001	38.242	0.000	0.000	0.000	0.000	0.000	0.000
229	A	243	ALA	0	0.025	0.030	42.020	0.001	0.001	0.000	0.000	0.000	0.000
230	A	244	ASN	0	-0.046	-0.015	44.975	0.000	0.000	0.000	0.000	0.000	0.000
231	A	245	MET	0	-0.019	-0.015	44.400	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	246	PRO	0	0.018	0.018	44.454	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	247	ALA	0	0.012	-0.014	42.022	0.000	0.000	0.000	0.000	0.000	0.000
234	A	248	ASP	-1	-0.778	-0.894	43.284	-0.021	-0.021	0.000	0.000	0.000	0.000
235	A	249	TYR	0	-0.045	-0.039	35.652	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	250	GLU	-1	-0.869	-0.938	34.300	-0.033	-0.033	0.000	0.000	0.000	0.000
237	A	251	GLY	0	0.003	0.000	34.219	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	252	ILE	0	-0.023	-0.017	35.248	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	253	ILE	0	-0.007	0.004	34.591	0.002	0.002	0.000	0.000	0.000	0.000
240	A	254	ASN	0	0.072	0.033	38.464	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	255	VAL	0	0.005	0.008	40.627	0.002	0.002	0.000	0.000	0.000	0.000
242	A	256	ARG	1	0.942	0.989	42.992	0.006	0.006	0.000	0.000	0.000	0.000
243	A	257	ASN	0	-0.021	-0.020	46.093	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	258	GLY	0	0.021	-0.003	45.606	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	259	VAL	0	-0.086	-0.040	43.694	0.001	0.001	0.000	0.000	0.000	0.000
246	A	260	THR	0	0.024	0.021	46.859	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	261	LEU	0	0.027	0.008	43.612	0.002	0.002	0.000	0.000	0.000	0.000
248	A	262	ARG	1	0.977	0.975	42.869	-0.009	-0.009	0.000	0.000	0.000	0.000
249	A	263	ASP	-1	-0.908	-0.930	47.567	0.000	0.000	0.000	0.000	0.000	0.000
250	A	264	GLY	0	-0.010	-0.009	49.798	0.000	0.000	0.000	0.000	0.000	0.000
251	A	265	THR	0	-0.058	-0.042	48.116	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	266	ILE	0	-0.014	-0.009	49.223	0.000	0.000	0.000	0.000	0.000	0.000
253	A	267	LEU	0	-0.031	-0.011	43.591	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	268	GLU	-1	-0.850	-0.944	47.607	-0.009	-0.009	0.000	0.000	0.000	0.000
255	A	269	PRO	0	0.064	0.040	45.684	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	270	HIS	0	-0.036	-0.046	44.344	0.000	0.000	0.000	0.000	0.000	0.000
257	A	271	GLN	0	0.010	-0.004	43.860	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	272	VAL	0	0.018	0.026	41.396	0.000	0.000	0.000	0.000	0.000	0.000
259	A	273	VAL	0	-0.032	-0.005	39.798	0.000	0.000	0.000	0.000	0.000	0.000
260	A	274	ALA	0	0.009	0.013	37.898	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	275	TRP	0	0.030	0.025	36.285	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	276	VAL	0	-0.010	-0.014	35.219	0.000	0.000	0.000	0.000	0.000	0.000
263	A	277	ALA	0	-0.018	0.000	34.224	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	278	GLY	0	0.055	0.022	31.421	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	279	ALA	0	-0.021	-0.001	30.681	0.002	0.002	0.000	0.000	0.000	0.000
266	A	280	ASP	-1	-0.865	-0.912	30.581	-0.025	-0.025	0.000	0.000	0.000	0.000
267	A	281	ALA	0	0.032	0.010	28.126	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	282	SER	0	-0.027	-0.034	26.279	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	283	ALA	0	-0.007	-0.001	25.819	0.006	0.006	0.000	0.000	0.000	0.000
270	A	284	SER	0	-0.033	-0.006	23.131	-0.005	-0.005	0.000	0.000	0.000	0.000
271	A	285	MET	0	0.042	0.037	20.267	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	286	LEU	0	0.010	0.007	20.778	0.000	0.000	0.000	0.000	0.000	0.000
273	A	287	LYS	1	0.863	0.923	24.630	-0.035	-0.035	0.000	0.000	0.000	0.000
274	A	288	SER	0	-0.001	0.011	27.734	-0.005	-0.005	0.000	0.000	0.000	0.000
275	A	289	ASN	0	0.076	0.012	30.820	0.006	0.006	0.000	0.000	0.000	0.000
276	A	290	THR	0	-0.083	-0.045	33.343	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	291	PHE	0	-0.018	-0.008	35.835	0.002	0.002	0.000	0.000	0.000	0.000
278	A	292	VAL	0	-0.016	0.018	33.100	0.003	0.003	0.000	0.000	0.000	0.000
279	A	293	LYS	1	0.941	0.961	36.118	-0.020	-0.020	0.000	0.000	0.000	0.000
280	A	294	TYR	0	-0.024	-0.026	37.045	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	295	ASP	-1	-0.929	-0.963	37.070	0.011	0.011	0.000	0.000	0.000	0.000
282	A	296	GLY	0	0.023	0.000	39.079	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	297	ALA	0	-0.021	0.001	42.233	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	298	ILE	0	-0.069	-0.039	44.406	0.002	0.002	0.000	0.000	0.000	0.000
285	A	299	ASP	-1	-0.837	-0.925	47.459	0.003	0.003	0.000	0.000	0.000	0.000
286	A	300	ALA	0	-0.003	0.016	46.792	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	301	THR	0	-0.020	0.037	48.239	0.000	0.000	0.000	0.000	0.000	0.000
288	A	302	PRO	0	0.000	-0.032	49.996	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	303	ARG	1	0.879	0.916	50.411	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	304	LEU	0	0.000	-0.004	48.840	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	305	ALA	0	-0.017	0.012	51.545	0.001	0.001	0.000	0.000	0.000	0.000
292	A	306	ASN	0	-0.002	-0.019	51.373	0.000	0.000	0.000	0.000	0.000	0.000
293	A	307	ASP	-1	-0.836	-0.918	51.507	0.000	0.000	0.000	0.000	0.000	0.000
294	A	308	GLU	-1	-0.878	-0.947	52.878	-0.003	-0.003	0.000	0.000	0.000	0.000
295	A	309	ALA	0	-0.029	-0.008	47.849	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	310	GLU	-1	-0.971	-0.987	48.071	0.000	0.000	0.000	0.000	0.000	0.000
297	A	311	GLU	-1	-0.945	-0.975	48.580	-0.006	-0.006	0.000	0.000	0.000	0.000
298	A	312	ALA	0	0.000	-0.009	47.324	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	313	LEU	0	-0.074	-0.039	42.596	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	314	GLN	0	-0.069	-0.016	44.428	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	315	ASN	0	-0.035	-0.016	46.516	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	316	GLY	0	-0.026	-0.006	42.535	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	317	GLU	-1	-0.922	-0.976	42.823	-0.010	-0.010	0.000	0.000	0.000	0.000
304	A	318	PHE	0	-0.051	-0.029	36.488	0.002	0.002	0.000	0.000	0.000	0.000
305	A	319	VAL	0	0.028	0.011	41.655	0.000	0.000	0.000	0.000	0.000	0.000
306	A	320	LEU	0	-0.016	-0.012	40.486	0.001	0.001	0.000	0.000	0.000	0.000
307	A	321	THR	0	0.070	0.030	43.969	0.000	0.000	0.000	0.000	0.000	0.000
308	A	322	PHE	0	0.000	-0.006	45.096	0.001	0.001	0.000	0.000	0.000	0.000
309	A	323	ASP	-1	-0.797	-0.900	45.566	0.012	0.012	0.000	0.000	0.000	0.000
310	A	324	ALA	0	-0.027	-0.036	47.470	0.001	0.001	0.000	0.000	0.000	0.000
311	A	325	ARG	1	0.853	0.930	47.835	-0.013	-0.013	0.000	0.000	0.000	0.000
312	A	326	ASP	-1	-0.924	-0.963	42.956	0.019	0.019	0.000	0.000	0.000	0.000
313	A	327	LYS	1	0.841	0.932	45.893	-0.012	-0.012	0.000	0.000	0.000	0.000
314	A	328	ALA	0	0.038	0.019	42.575	0.000	0.000	0.000	0.000	0.000	0.000
315	A	329	VAL	0	-0.014	0.006	42.654	0.000	0.000	0.000	0.000	0.000	0.000
316	A	330	TYR	0	-0.018	-0.010	39.782	0.001	0.001	0.000	0.000	0.000	0.000
317	A	331	VAL	0	-0.002	0.011	37.056	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	332	GLU	-1	-0.876	-0.944	39.810	0.006	0.006	0.000	0.000	0.000	0.000
319	A	333	GLN	0	0.043	-0.020	38.001	0.001	0.001	0.000	0.000	0.000	0.000
320	A	334	ASP	-1	-0.850	-0.890	32.681	-0.011	-0.011	0.000	0.000	0.000	0.000
321	A	335	LEU	0	-0.053	-0.024	35.518	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	336	ASN	0	0.023	-0.003	34.798	0.001	0.001	0.000	0.000	0.000	0.000
323	A	337	SER	0	-0.022	-0.019	38.214	0.001	0.001	0.000	0.000	0.000	0.000
324	A	338	LEU	0	-0.080	0.013	37.851	0.000	0.000	0.000	0.000	0.000	0.000
325	A	339	THR	0	0.026	-0.015	40.773	0.002	0.002	0.000	0.000	0.000	0.000
326	A	340	THR	0	-0.097	-0.038	43.587	0.001	0.001	0.000	0.000	0.000	0.000
327	A	341	PHE	0	-0.025	-0.004	40.551	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	342	SER	0	-0.014	-0.021	41.224	0.000	0.000	0.000	0.000	0.000	0.000
329	A	343	LYS	1	0.916	0.964	39.649	0.028	0.028	0.000	0.000	0.000	0.000
330	A	344	GLU	-1	-0.978	-0.996	38.231	-0.027	-0.027	0.000	0.000	0.000	0.000
331	A	345	LYS	1	1.005	1.023	36.248	0.030	0.030	0.000	0.000	0.000	0.000
332	A	346	SER	0	0.075	0.036	36.269	0.002	0.002	0.000	0.000	0.000	0.000
333	A	347	SER	0	0.020	0.009	38.045	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	348	LYS	1	0.868	0.922	34.020	0.006	0.006	0.000	0.000	0.000	0.000
335	A	349	PHE	0	0.036	0.019	31.543	0.001	0.001	0.000	0.000	0.000	0.000
336	A	350	ARG	1	0.976	1.020	35.010	0.006	0.006	0.000	0.000	0.000	0.000
337	A	351	LYS	1	0.883	0.943	34.248	0.005	0.005	0.000	0.000	0.000	0.000
338	A	352	ASN	0	0.082	0.017	31.860	-0.006	-0.006	0.000	0.000	0.000	0.000
339	A	353	LYS	1	0.877	0.966	27.881	-0.018	-0.018	0.000	0.000	0.000	0.000
340	A	354	ILE	0	0.014	-0.001	28.180	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	355	SER	0	0.005	0.006	28.519	-0.003	-0.003	0.000	0.000	0.000	0.000
342	A	356	ARG	1	0.819	0.881	25.999	0.010	0.010	0.000	0.000	0.000	0.000
343	A	357	ILE	0	-0.031	-0.012	23.034	-0.007	-0.007	0.000	0.000	0.000	0.000
344	A	358	LEU	0	0.000	0.010	23.731	-0.009	-0.009	0.000	0.000	0.000	0.000
345	A	359	ASP	-1	-0.835	-0.933	24.949	-0.056	-0.056	0.000	0.000	0.000	0.000
346	A	360	GLY	0	0.021	0.002	22.542	-0.011	-0.011	0.000	0.000	0.000	0.000
347	A	361	ILE	0	0.037	0.013	20.325	-0.016	-0.016	0.000	0.000	0.000	0.000
348	A	362	ASN	0	-0.063	-0.006	20.758	-0.024	-0.024	0.000	0.000	0.000	0.000
349	A	363	ASN	0	0.085	0.022	22.287	-0.017	-0.017	0.000	0.000	0.000	0.000
350	A	364	ASP	-1	-0.868	-0.940	17.102	-0.143	-0.143	0.000	0.000	0.000	0.000
351	A	365	THR	0	-0.059	-0.022	18.094	-0.027	-0.027	0.000	0.000	0.000	0.000
352	A	366	ARG	1	0.939	0.953	19.253	0.106	0.106	0.000	0.000	0.000	0.000
353	A	367	ARG	1	0.946	0.981	16.642	0.178	0.178	0.000	0.000	0.000	0.000
354	A	368	ASN	0	0.038	0.013	14.468	-0.036	-0.036	0.000	0.000	0.000	0.000
355	A	369	ILE	0	-0.025	-0.007	15.475	-0.049	-0.049	0.000	0.000	0.000	0.000
356	A	370	LEU	0	-0.009	-0.006	17.841	-0.012	-0.012	0.000	0.000	0.000	0.000
357	A	371	ASP	-1	-0.928	-0.957	14.995	-0.320	-0.320	0.000	0.000	0.000	0.000
358	A	372	ALA	0	0.012	-0.027	14.232	-0.035	-0.035	0.000	0.000	0.000	0.000
359	A	373	ILE	0	-0.045	-0.009	15.316	-0.002	-0.002	0.000	0.000	0.000	0.000
360	A	374	LYS	1	0.896	0.943	18.625	0.220	0.220	0.000	0.000	0.000	0.000
361	A	375	GLU	-1	-0.890	-0.924	11.698	-0.754	-0.754	0.000	0.000	0.000	0.000
362	A	376	ARG	1	0.928	0.948	12.052	0.539	0.539	0.000	0.000	0.000	0.000
363	A	377	LYS	1	0.958	0.989	16.691	0.206	0.206	0.000	0.000	0.000	0.000
364	A	378	ASP	-1	-0.929	-0.953	17.377	-0.261	-0.261	0.000	0.000	0.000	0.000
365	A	379	ALA	0	-0.084	-0.032	15.766	0.007	0.007	0.000	0.000	0.000	0.000
366	A	380	ASN	0	-0.062	-0.034	17.892	0.020	0.020	0.000	0.000	0.000	0.000
367	A	381	THR	0	-0.123	-0.068	17.517	-0.004	-0.004	0.000	0.000	0.000	0.000
368	A	382	ASP	-1	-0.848	-0.931	19.141	-0.233	-0.233	0.000	0.000	0.000	0.000
369	A	383	ILE	0	-0.022	-0.010	16.562	0.004	0.004	0.000	0.000	0.000	0.000
370	A	384	PRO	0	-0.009	0.013	20.329	0.017	0.017	0.000	0.000	0.000	0.000
371	A	385	ALA	0	0.036	0.010	23.181	-0.006	-0.006	0.000	0.000	0.000	0.000
372	A	386	ASP	-1	-0.846	-0.937	24.061	-0.138	-0.138	0.000	0.000	0.000	0.000
373	A	387	GLU	-1	-0.929	-0.979	24.636	-0.103	-0.103	0.000	0.000	0.000	0.000
374	A	388	ASN	0	-0.020	-0.019	20.660	0.004	0.004	0.000	0.000	0.000	0.000
375	A	389	GLY	0	0.028	0.024	19.643	-0.026	-0.026	0.000	0.000	0.000	0.000
376	A	390	VAL	0	0.008	0.003	19.509	-0.020	-0.020	0.000	0.000	0.000	0.000
377	A	391	GLN	0	0.005	0.004	17.818	0.008	0.008	0.000	0.000	0.000	0.000
378	A	392	PHE	0	-0.043	-0.003	12.448	-0.020	-0.020	0.000	0.000	0.000	0.000
379	A	393	ILE	0	0.051	0.018	15.137	-0.033	-0.033	0.000	0.000	0.000	0.000
380	A	394	LEU	0	0.006	0.006	16.289	-0.005	-0.005	0.000	0.000	0.000	0.000
381	A	395	SER	0	-0.051	-0.023	13.611	0.017	0.017	0.000	0.000	0.000	0.000
382	A	396	MET	0	-0.036	-0.011	10.107	-0.081	-0.081	0.000	0.000	0.000	0.000
383	A	397	GLN	0	0.043	0.001	12.734	-0.012	-0.012	0.000	0.000	0.000	0.000
384	A	398	THR	0	-0.015	0.005	14.989	0.036	0.036	0.000	0.000	0.000	0.000
385	A	399	ALA	0	-0.045	-0.015	9.863	0.036	0.036	0.000	0.000	0.000	0.000
386	A	400	TYR	0	-0.061	-0.037	12.001	0.052	0.052	0.000	0.000	0.000	0.000
387	A	401	LEU	0	0.026	-0.005	13.334	0.038	0.038	0.000	0.000	0.000	0.000
388	A	402	ASN	0	0.012	-0.007	13.802	0.028	0.028	0.000	0.000	0.000	0.000
389	A	403	GLU	-1	-0.909	-0.945	10.632	0.184	0.184	0.000	0.000	0.000	0.000
390	A	404	LEU	0	-0.002	-0.003	13.601	0.024	0.024	0.000	0.000	0.000	0.000
391	A	405	GLN	0	-0.010	0.004	16.961	0.002	0.002	0.000	0.000	0.000	0.000
392	A	406	ASP	-1	-0.924	-0.950	14.203	0.131	0.131	0.000	0.000	0.000	0.000
393	A	407	SER	0	-0.146	-0.069	15.824	0.006	0.006	0.000	0.000	0.000	0.000
394	A	408	GLY	0	0.014	0.000	17.496	-0.003	-0.003	0.000	0.000	0.000	0.000
395	A	409	ALA	0	-0.040	-0.027	20.054	-0.007	-0.007	0.000	0.000	0.000	0.000
396	A	410	ILE	0	-0.056	-0.032	19.477	-0.009	-0.009	0.000	0.000	0.000	0.000
397	A	411	THR	0	0.048	0.021	21.880	0.010	0.010	0.000	0.000	0.000	0.000
398	A	412	ASN	0	-0.096	-0.046	24.208	-0.004	-0.004	0.000	0.000	0.000	0.000
399	A	413	PHE	0	-0.023	0.004	17.805	-0.011	-0.011	0.000	0.000	0.000	0.000
400	A	414	ASP	-1	-0.804	-0.932	21.892	-0.005	-0.005	0.000	0.000	0.000	0.000
401	A	415	SER	0	-0.083	-0.050	18.996	-0.005	-0.005	0.000	0.000	0.000	0.000
402	A	416	THR	0	-0.049	-0.006	20.833	-0.012	-0.012	0.000	0.000	0.000	0.000
403	A	417	ALA	0	-0.072	-0.029	24.074	-0.008	-0.008	0.000	0.000	0.000	0.000
404	A	418	ASP	-1	-0.782	-0.886	23.660	-0.022	-0.022	0.000	0.000	0.000	0.000
405	A	419	ILE	0	-0.052	-0.020	19.621	-0.006	-0.006	0.000	0.000	0.000	0.000
406	A	420	THR	0	-0.039	-0.009	22.960	0.002	0.002	0.000	0.000	0.000	0.000
407	A	421	VAL	0	0.017	0.003	20.330	-0.005	-0.005	0.000	0.000	0.000	0.000
408	A	422	SER	0	-0.029	-0.015	23.756	0.007	0.007	0.000	0.000	0.000	0.000
409	A	423	LEU	0	0.060	0.017	26.005	-0.008	-0.008	0.000	0.000	0.000	0.000
410	A	424	ASN	0	-0.035	-0.017	28.223	0.010	0.010	0.000	0.000	0.000	0.000
411	A	425	ASN	0	-0.055	-0.029	30.212	0.007	0.007	0.000	0.000	0.000	0.000
412	A	426	ASN	0	-0.077	-0.030	32.724	0.008	0.008	0.000	0.000	0.000	0.000
413	A	427	VAL	0	-0.050	-0.039	29.885	-0.002	-0.002	0.000	0.000	0.000	0.000
414	A	428	ASP	-1	-0.786	-0.875	29.087	-0.106	-0.106	0.000	0.000	0.000	0.000
415	A	429	GLY	0	0.001	-0.015	26.177	-0.007	-0.007	0.000	0.000	0.000	0.000
416	A	430	PHE	0	-0.023	-0.006	22.252	0.005	0.005	0.000	0.000	0.000	0.000
417	A	431	ILE	0	0.008	0.026	24.997	0.001	0.001	0.000	0.000	0.000	0.000
418	A	432	VAL	0	-0.006	-0.013	21.054	-0.003	-0.003	0.000	0.000	0.000	0.000
419	A	433	ASN	0	0.031	0.017	24.137	0.001	0.001	0.000	0.000	0.000	0.000
420	A	434	GLN	0	0.028	-0.019	21.061	-0.006	-0.006	0.000	0.000	0.000	0.000
421	A	435	SER	0	-0.020	-0.003	24.965	0.003	0.003	0.000	0.000	0.000	0.000
422	A	436	ILE	0	0.000	0.007	22.231	0.003	0.003	0.000	0.000	0.000	0.000
423	A	437	GLU	-1	-0.807	-0.924	25.027	0.001	0.001	0.000	0.000	0.000	0.000
424	A	438	PRO	0	-0.057	-0.021	25.600	0.005	0.005	0.000	0.000	0.000	0.000
425	A	439	VAL	0	0.003	0.006	24.502	0.002	0.002	0.000	0.000	0.000	0.000
426	A	440	ASP	-1	-0.908	-0.937	26.921	0.020	0.020	0.000	0.000	0.000	0.000
427	A	441	SER	0	-0.098	-0.102	30.532	-0.004	-0.004	0.000	0.000	0.000	0.000
428	A	442	GLY	0	0.011	0.045	31.499	-0.002	-0.002	0.000	0.000	0.000	0.000
429	A	443	GLU	-1	-0.914	-0.980	31.780	-0.017	-0.017	0.000	0.000	0.000	0.000
430	A	444	LYS	1	0.857	0.945	25.846	0.016	0.016	0.000	0.000	0.000	0.000
431	A	445	PHE	0	-0.006	-0.014	28.947	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	446	TYR	0	-0.001	0.004	28.480	-0.004	-0.004	0.000	0.000	0.000	0.000
433	A	447	PHE	0	0.000	-0.021	26.038	0.000	0.000	0.000	0.000	0.000	0.000
434	A	448	THR	0	-0.049	-0.010	26.926	-0.004	-0.004	0.000	0.000	0.000	0.000
435	A	449	THR	0	0.011	-0.001	24.033	0.003	0.003	0.000	0.000	0.000	0.000
436	A	450	GLU	-1	-0.876	-0.936	25.546	-0.098	-0.098	0.000	0.000	0.000	0.000
437	A	451	VAL	0	-0.039	-0.035	21.851	0.000	0.000	0.000	0.000	0.000	0.000
438	A	452	LYS	1	0.943	0.970	24.904	0.091	0.091	0.000	0.000	0.000	0.000
439	A	453	LEU	0	0.000	-0.003	22.924	-0.008	-0.008	0.000	0.000	0.000	0.000
440	A	454	GLU	-1	-0.944	-0.962	25.019	-0.142	-0.142	0.000	0.000	0.000	0.000
441	A	455	HIS	0	-0.051	-0.022	24.945	-0.001	-0.001	0.000	0.000	0.000	0.000
442	A	456	NME	0	0.003	0.008	28.652	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:15:ACE )