FMO DATABASE

FMODB ID: R56J8

Calculation Name: 3LML-A-Xray372

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: 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:

Apendix: None

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	440
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7273950.839625
FMO2-HF: Nuclear repulsion	7107735.856715
FMO2-HF: Total energy	-166214.98291
FMO2-MP2: Total energy	-166708.49004

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:16:PRO)

Summations of interaction energy for fragment #1(A:16:PRO)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-2.884	0.314	2.293	-2.273	-3.218	-0.006

Interaction energy analysis for fragmet #1(A:16:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.002 / q_NPA : -0.028

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	18	ILE	0	0.035	0.026	3.875	0.622	2.086	-0.019	-0.758	-0.687	0.001
4	A	19	TYR	0	0.057	0.019	5.480	0.348	0.348	0.000	0.000	0.000	0.000
5	A	20	THR	0	0.018	0.003	2.655	-1.754	-0.130	2.313	-1.510	-2.427	-0.007
6	A	21	ASN	0	-0.009	0.003	4.864	-0.312	-0.202	-0.001	-0.005	-0.104	0.000
7	A	22	PHE	0	0.026	0.008	7.025	-0.057	-0.057	0.000	0.000	0.000	0.000
8	A	23	LYS	1	0.862	0.922	7.949	-1.296	-1.296	0.000	0.000	0.000	0.000
9	A	24	ALA	0	-0.009	-0.004	7.639	-0.144	-0.144	0.000	0.000	0.000	0.000
10	A	25	ALA	0	0.000	0.001	9.534	-0.141	-0.141	0.000	0.000	0.000	0.000
11	A	26	ALA	0	0.016	0.014	12.424	-0.068	-0.068	0.000	0.000	0.000	0.000
12	A	27	ALA	0	0.052	0.022	12.277	-0.066	-0.066	0.000	0.000	0.000	0.000
13	A	28	GLU	-1	-0.858	-0.906	13.306	0.276	0.276	0.000	0.000	0.000	0.000
14	A	29	ARG	1	0.856	0.909	15.097	-0.267	-0.267	0.000	0.000	0.000	0.000
15	A	30	THR	0	-0.002	0.002	17.648	-0.032	-0.032	0.000	0.000	0.000	0.000
16	A	31	LYS	1	0.817	0.900	15.618	-0.375	-0.375	0.000	0.000	0.000	0.000
17	A	32	ALA	0	0.005	-0.002	18.656	-0.032	-0.032	0.000	0.000	0.000	0.000
18	A	33	GLY	0	-0.006	-0.014	21.109	0.015	0.015	0.000	0.000	0.000	0.000
19	A	34	GLU	-1	-0.914	-0.957	22.092	0.132	0.132	0.000	0.000	0.000	0.000
20	A	35	ARG	1	0.779	0.878	18.212	-0.234	-0.234	0.000	0.000	0.000	0.000
21	A	36	GLY	0	0.047	0.037	22.615	-0.013	-0.013	0.000	0.000	0.000	0.000
22	A	37	THR	0	-0.075	-0.047	22.000	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	38	VAL	0	0.013	-0.003	24.978	0.000	0.000	0.000	0.000	0.000	0.000
24	A	39	ALA	0	0.035	0.039	28.605	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	40	LEU	0	0.001	-0.017	30.943	0.002	0.002	0.000	0.000	0.000	0.000
26	A	41	PRO	0	-0.020	0.016	34.407	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	42	LEU	0	-0.018	-0.025	37.457	0.002	0.002	0.000	0.000	0.000	0.000
28	A	43	ALA	0	0.002	0.011	39.842	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	44	ALA	0	0.016	0.001	40.147	0.002	0.002	0.000	0.000	0.000	0.000
30	A	45	SER	0	-0.024	-0.027	42.174	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	46	TRP	0	-0.022	-0.016	38.843	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	47	GLY	0	0.066	0.032	37.722	0.002	0.002	0.000	0.000	0.000	0.000
33	A	48	ALA	0	-0.053	-0.036	35.605	0.000	0.000	0.000	0.000	0.000	0.000
34	A	49	ALA	0	0.021	0.021	37.628	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	50	LYS	1	0.830	0.912	38.507	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	51	GLU	-1	-0.898	-0.936	33.534	-0.017	-0.017	0.000	0.000	0.000	0.000
37	A	52	PHE	0	-0.012	-0.027	30.397	0.005	0.005	0.000	0.000	0.000	0.000
38	A	53	VAL	0	-0.016	-0.002	30.972	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	54	GLU	-1	-0.870	-0.931	23.848	0.031	0.031	0.000	0.000	0.000	0.000
40	A	55	ILE	0	-0.021	-0.007	28.225	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	56	ASN	0	-0.040	-0.040	24.915	0.006	0.006	0.000	0.000	0.000	0.000
42	A	57	LYS	1	0.825	0.926	25.433	-0.033	-0.033	0.000	0.000	0.000	0.000
43	A	58	GLU	-1	-0.814	-0.907	29.405	0.031	0.031	0.000	0.000	0.000	0.000
44	A	59	GLU	-1	-0.845	-0.946	29.183	0.034	0.034	0.000	0.000	0.000	0.000
45	A	60	ASP	-1	-0.786	-0.869	28.293	0.027	0.027	0.000	0.000	0.000	0.000
46	A	61	VAL	0	0.003	0.002	31.372	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	62	GLU	-1	-0.851	-0.927	34.666	0.014	0.014	0.000	0.000	0.000	0.000
48	A	63	LYS	1	0.899	0.949	29.753	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	64	LYS	1	0.742	0.853	27.072	-0.022	-0.022	0.000	0.000	0.000	0.000
50	A	65	LEU	0	-0.014	-0.013	34.223	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	66	GLY	0	-0.019	0.002	37.366	0.000	0.000	0.000	0.000	0.000	0.000
52	A	67	LEU	0	-0.045	-0.019	39.562	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	68	SER	0	0.018	0.010	38.650	0.002	0.002	0.000	0.000	0.000	0.000
54	A	69	LEU	0	0.024	0.008	34.436	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	70	ALA	0	0.011	0.001	38.204	0.001	0.001	0.000	0.000	0.000	0.000
56	A	71	HIS	0	0.029	0.043	41.472	0.000	0.000	0.000	0.000	0.000	0.000
57	A	72	GLN	0	0.053	0.019	42.712	0.003	0.003	0.000	0.000	0.000	0.000
58	A	73	SER	0	-0.028	-0.030	42.601	0.000	0.000	0.000	0.000	0.000	0.000
59	A	74	PHE	0	-0.020	-0.014	38.573	0.001	0.001	0.000	0.000	0.000	0.000
60	A	75	LEU	0	-0.001	0.018	39.380	0.003	0.003	0.000	0.000	0.000	0.000
61	A	76	LEU	0	0.046	0.009	38.796	0.003	0.003	0.000	0.000	0.000	0.000
62	A	77	LEU	0	0.032	0.036	34.016	0.004	0.004	0.000	0.000	0.000	0.000
63	A	78	ARG	1	0.878	0.927	34.959	-0.030	-0.030	0.000	0.000	0.000	0.000
64	A	79	GLU	-1	-0.797	-0.884	35.973	0.054	0.054	0.000	0.000	0.000	0.000
65	A	80	THR	0	-0.009	-0.020	31.599	0.004	0.004	0.000	0.000	0.000	0.000
66	A	81	LEU	0	0.019	-0.007	30.054	0.006	0.006	0.000	0.000	0.000	0.000
67	A	82	LYS	1	0.710	0.868	31.712	-0.051	-0.051	0.000	0.000	0.000	0.000
68	A	83	LEU	0	-0.066	-0.026	30.285	0.005	0.005	0.000	0.000	0.000	0.000
69	A	84	ALA	0	-0.018	0.010	27.592	0.009	0.009	0.000	0.000	0.000	0.000
70	A	85	LYS	1	0.914	0.961	20.163	-0.123	-0.123	0.000	0.000	0.000	0.000
71	A	86	THR	0	-0.050	-0.040	23.857	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	87	VAL	0	0.011	0.012	26.185	0.003	0.003	0.000	0.000	0.000	0.000
73	A	88	LEU	0	0.002	0.012	25.663	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	89	VAL	0	0.017	-0.003	29.653	0.000	0.000	0.000	0.000	0.000	0.000
75	A	90	TYR	0	-0.019	0.001	33.388	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	91	ARG	1	0.755	0.867	35.263	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	92	LEU	0	-0.024	-0.016	38.388	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	93	ASN	0	-0.013	-0.006	40.930	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	94	ASP	-1	-0.778	-0.910	42.491	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	95	GLY	0	0.000	-0.009	44.730	0.002	0.002	0.000	0.000	0.000	0.000
81	A	96	ILE	0	-0.043	0.000	47.659	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	97	LYS	1	0.909	0.941	42.873	0.012	0.012	0.000	0.000	0.000	0.000
83	A	98	ALA	0	-0.005	0.019	48.304	0.000	0.000	0.000	0.000	0.000	0.000
84	A	99	THR	0	-0.033	-0.024	49.457	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	100	ALA	0	0.018	0.012	52.012	0.001	0.001	0.000	0.000	0.000	0.000
86	A	101	THR	0	-0.018	-0.016	53.595	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	102	LEU	0	0.021	0.015	50.874	0.001	0.001	0.000	0.000	0.000	0.000
88	A	103	ALA	0	-0.063	-0.026	54.851	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	104	THR	0	-0.002	0.011	57.600	0.001	0.001	0.000	0.000	0.000	0.000
90	A	105	ASP	-1	-0.822	-0.888	57.511	-0.013	-0.013	0.000	0.000	0.000	0.000
91	A	106	VAL	0	0.028	0.025	51.454	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	107	VAL	0	-0.035	-0.012	51.888	0.001	0.001	0.000	0.000	0.000	0.000
93	A	108	VAL	0	0.010	0.006	47.944	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	109	THR	0	-0.020	-0.010	46.555	0.001	0.001	0.000	0.000	0.000	0.000
95	A	110	ALA	0	0.037	0.011	45.391	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	111	LYS	1	0.891	0.955	35.569	0.017	0.017	0.000	0.000	0.000	0.000
97	A	112	TYR	0	0.003	0.007	35.874	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	113	GLY	0	0.034	0.024	42.593	0.000	0.000	0.000	0.000	0.000	0.000
99	A	114	GLY	0	0.036	0.016	44.515	0.001	0.001	0.000	0.000	0.000	0.000
100	A	115	ILE	0	-0.067	-0.045	46.914	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	116	VAL	0	0.012	0.015	42.719	0.000	0.000	0.000	0.000	0.000	0.000
102	A	117	GLY	0	0.031	0.007	46.101	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	118	ASN	0	-0.077	-0.064	47.278	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	119	SER	0	-0.019	0.002	46.887	0.000	0.000	0.000	0.000	0.000	0.000
105	A	120	ILE	0	-0.043	0.002	43.945	0.000	0.000	0.000	0.000	0.000	0.000
106	A	121	THR	0	0.013	0.008	47.563	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	122	ILE	0	0.006	0.004	47.865	0.000	0.000	0.000	0.000	0.000	0.000
108	A	123	LYS	1	0.798	0.895	49.957	0.006	0.006	0.000	0.000	0.000	0.000
109	A	124	VAL	0	0.002	0.004	50.458	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	125	ASP	-1	-0.800	-0.867	52.133	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	126	GLU	-1	-0.766	-0.858	53.264	-0.014	-0.014	0.000	0.000	0.000	0.000
112	A	127	ASN	0	0.003	0.014	49.117	0.001	0.001	0.000	0.000	0.000	0.000
113	A	128	VAL	0	-0.023	-0.024	51.436	0.000	0.000	0.000	0.000	0.000	0.000
114	A	129	VAL	0	-0.056	-0.028	48.361	0.000	0.000	0.000	0.000	0.000	0.000
115	A	130	ASP	-1	-0.846	-0.911	50.665	-0.021	-0.021	0.000	0.000	0.000	0.000
116	A	131	SER	0	-0.033	-0.015	52.644	0.000	0.000	0.000	0.000	0.000	0.000
117	A	132	SER	0	-0.086	-0.066	53.201	0.000	0.000	0.000	0.000	0.000	0.000
118	A	133	LYS	1	0.830	0.900	47.815	0.023	0.023	0.000	0.000	0.000	0.000
119	A	134	LYS	1	0.817	0.890	50.981	0.016	0.016	0.000	0.000	0.000	0.000
120	A	135	ASP	-1	-0.822	-0.907	48.518	-0.014	-0.014	0.000	0.000	0.000	0.000
121	A	136	VAL	0	0.025	0.014	47.230	0.002	0.002	0.000	0.000	0.000	0.000
122	A	137	THR	0	-0.032	-0.030	45.827	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	138	THR	0	-0.013	-0.017	43.713	0.001	0.001	0.000	0.000	0.000	0.000
124	A	139	TYR	0	-0.059	-0.028	44.428	0.000	0.000	0.000	0.000	0.000	0.000
125	A	140	LEU	0	0.028	0.002	41.238	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	141	ASN	0	0.012	0.005	44.424	0.001	0.001	0.000	0.000	0.000	0.000
127	A	142	GLU	-1	-0.911	-0.961	47.120	0.004	0.004	0.000	0.000	0.000	0.000
128	A	143	VAL	0	-0.029	0.010	42.091	0.000	0.000	0.000	0.000	0.000	0.000
129	A	144	ALA	0	-0.020	-0.015	43.750	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	145	VAL	0	-0.040	-0.027	39.852	0.001	0.001	0.000	0.000	0.000	0.000
131	A	146	ASP	-1	-0.809	-0.875	39.257	-0.016	-0.016	0.000	0.000	0.000	0.000
132	A	147	LYS	1	0.853	0.916	41.140	0.012	0.012	0.000	0.000	0.000	0.000
133	A	148	GLN	0	-0.055	-0.029	41.858	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	149	VAL	0	-0.013	-0.002	44.022	0.001	0.001	0.000	0.000	0.000	0.000
135	A	150	VAL	0	-0.001	0.006	45.925	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	151	GLY	0	-0.012	-0.010	48.184	0.001	0.001	0.000	0.000	0.000	0.000
137	A	152	THR	0	-0.013	-0.012	50.232	0.001	0.001	0.000	0.000	0.000	0.000
138	A	153	ALA	0	0.078	0.026	49.870	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	154	SER	0	-0.023	-0.023	48.503	0.000	0.000	0.000	0.000	0.000	0.000
140	A	155	GLU	-1	-0.818	-0.891	45.832	-0.026	-0.026	0.000	0.000	0.000	0.000
141	A	156	LEU	0	-0.049	-0.002	44.451	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	157	ILE	0	-0.036	-0.019	38.715	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	158	ASP	-1	-0.808	-0.874	40.644	-0.020	-0.020	0.000	0.000	0.000	0.000
144	A	159	SER	0	0.000	-0.009	38.608	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	160	ASN	0	-0.052	-0.041	33.611	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	161	TYR	0	0.021	0.005	37.807	0.002	0.002	0.000	0.000	0.000	0.000
147	A	162	VAL	0	0.006	0.005	41.430	0.001	0.001	0.000	0.000	0.000	0.000
148	A	163	SER	0	-0.018	-0.021	42.688	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	164	PHE	0	0.020	-0.004	44.107	0.002	0.002	0.000	0.000	0.000	0.000
150	A	165	LYS	1	0.899	0.950	47.309	0.016	0.016	0.000	0.000	0.000	0.000
151	A	166	THR	0	-0.014	0.000	49.010	0.001	0.001	0.000	0.000	0.000	0.000
152	A	167	THR	0	-0.007	-0.018	51.335	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	168	SER	0	-0.029	-0.021	54.566	0.000	0.000	0.000	0.000	0.000	0.000
154	A	169	THR	0	-0.077	-0.074	57.601	0.000	0.000	0.000	0.000	0.000	0.000
155	A	170	SER	0	-0.055	-0.025	54.321	0.000	0.000	0.000	0.000	0.000	0.000
156	A	171	GLU	-1	-0.877	-0.928	56.374	-0.016	-0.016	0.000	0.000	0.000	0.000
157	A	172	LEU	0	-0.006	-0.006	51.086	0.001	0.001	0.000	0.000	0.000	0.000
158	A	173	GLN	0	-0.026	-0.021	55.802	0.000	0.000	0.000	0.000	0.000	0.000
159	A	174	GLN	0	-0.007	0.000	56.206	0.000	0.000	0.000	0.000	0.000	0.000
160	A	175	SER	0	-0.006	-0.018	55.526	0.001	0.001	0.000	0.000	0.000	0.000
161	A	176	SER	0	0.024	0.004	55.352	0.000	0.000	0.000	0.000	0.000	0.000
162	A	177	GLY	0	-0.008	-0.012	53.942	0.001	0.001	0.000	0.000	0.000	0.000
163	A	178	THR	0	-0.053	-0.016	53.583	0.001	0.001	0.000	0.000	0.000	0.000
164	A	179	THR	0	0.012	0.010	52.272	0.000	0.000	0.000	0.000	0.000	0.000
165	A	180	LEU	0	-0.039	-0.014	48.132	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	181	VAL	0	0.013	-0.003	52.136	0.001	0.001	0.000	0.000	0.000	0.000
167	A	182	GLY	0	0.032	0.013	53.534	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	183	GLY	0	0.014	0.016	50.060	0.000	0.000	0.000	0.000	0.000	0.000
169	A	184	THR	0	-0.024	-0.029	50.281	0.001	0.001	0.000	0.000	0.000	0.000
170	A	185	ASP	-1	-0.763	-0.837	46.566	0.006	0.006	0.000	0.000	0.000	0.000
171	A	186	GLN	0	-0.049	-0.014	47.948	0.000	0.000	0.000	0.000	0.000	0.000
172	A	187	PRO	0	-0.019	-0.020	48.237	0.001	0.001	0.000	0.000	0.000	0.000
173	A	188	VAL	0	0.031	0.017	44.471	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	189	THR	0	-0.007	0.002	46.758	0.001	0.001	0.000	0.000	0.000	0.000
175	A	190	ASN	0	0.014	-0.022	45.948	0.000	0.000	0.000	0.000	0.000	0.000
176	A	191	LEU	0	0.011	0.001	45.266	0.000	0.000	0.000	0.000	0.000	0.000
177	A	192	ASP	-1	-0.809	-0.900	42.578	0.004	0.004	0.000	0.000	0.000	0.000
178	A	193	TYR	0	-0.026	-0.033	41.008	0.000	0.000	0.000	0.000	0.000	0.000
179	A	194	THR	0	-0.025	-0.014	40.440	0.001	0.001	0.000	0.000	0.000	0.000
180	A	195	GLN	0	0.025	-0.002	39.606	0.000	0.000	0.000	0.000	0.000	0.000
181	A	196	PHE	0	0.019	0.026	33.956	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	197	LEU	0	-0.031	-0.006	35.208	0.001	0.001	0.000	0.000	0.000	0.000
183	A	198	VAL	0	-0.003	-0.006	34.638	0.000	0.000	0.000	0.000	0.000	0.000
184	A	199	SER	0	-0.021	-0.020	33.743	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	200	ALA	0	-0.020	-0.005	31.021	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	201	GLU	-1	-0.857	-0.908	29.761	0.006	0.006	0.000	0.000	0.000	0.000
187	A	202	GLY	0	-0.057	-0.017	28.376	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	203	GLU	-1	-0.894	-0.953	26.396	0.003	0.003	0.000	0.000	0.000	0.000
189	A	204	TYR	0	-0.096	-0.047	19.839	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	205	PHE	0	0.006	-0.007	23.899	0.003	0.003	0.000	0.000	0.000	0.000
191	A	206	ASP	-1	-0.859	-0.907	22.439	0.122	0.122	0.000	0.000	0.000	0.000
192	A	207	THR	0	-0.033	-0.031	25.263	0.000	0.000	0.000	0.000	0.000	0.000
193	A	208	ILE	0	-0.033	-0.003	29.113	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	209	ALA	0	0.032	0.007	32.141	0.000	0.000	0.000	0.000	0.000	0.000
195	A	210	PHE	0	0.008	-0.011	35.394	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	211	PRO	0	0.031	0.029	38.416	0.000	0.000	0.000	0.000	0.000	0.000
197	A	212	VAL	0	-0.036	-0.002	41.409	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	213	SER	0	0.025	0.012	44.235	0.001	0.001	0.000	0.000	0.000	0.000
199	A	214	SER	0	-0.006	-0.051	47.717	0.000	0.000	0.000	0.000	0.000	0.000
200	A	215	SER	0	-0.024	-0.011	48.631	0.000	0.000	0.000	0.000	0.000	0.000
201	A	216	ASP	-1	-0.806	-0.884	48.152	0.014	0.014	0.000	0.000	0.000	0.000
202	A	217	VAL	0	0.041	0.005	47.726	0.001	0.001	0.000	0.000	0.000	0.000
203	A	218	ALA	0	0.001	0.022	47.690	0.001	0.001	0.000	0.000	0.000	0.000
204	A	219	LEU	0	0.014	0.008	43.624	0.000	0.000	0.000	0.000	0.000	0.000
205	A	220	LYS	1	0.858	0.956	43.348	-0.027	-0.027	0.000	0.000	0.000	0.000
206	A	221	THR	0	-0.015	-0.019	42.736	0.002	0.002	0.000	0.000	0.000	0.000
207	A	222	SER	0	-0.068	-0.035	42.727	0.000	0.000	0.000	0.000	0.000	0.000
208	A	223	PHE	0	0.060	0.028	35.438	0.000	0.000	0.000	0.000	0.000	0.000
209	A	224	VAL	0	0.004	-0.010	38.037	0.002	0.002	0.000	0.000	0.000	0.000
210	A	225	SER	0	-0.057	-0.038	38.491	0.001	0.001	0.000	0.000	0.000	0.000
211	A	226	PHE	0	0.026	0.013	32.411	0.000	0.000	0.000	0.000	0.000	0.000
212	A	227	VAL	0	0.021	0.013	32.713	0.000	0.000	0.000	0.000	0.000	0.000
213	A	228	LYS	1	0.850	0.934	33.498	-0.031	-0.031	0.000	0.000	0.000	0.000
214	A	229	ARG	1	0.775	0.855	34.008	-0.005	-0.005	0.000	0.000	0.000	0.000
215	A	230	MET	0	0.006	0.017	27.518	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	231	ARG	1	0.806	0.886	29.508	-0.061	-0.061	0.000	0.000	0.000	0.000
217	A	232	ASP	-1	-0.852	-0.899	29.961	0.047	0.047	0.000	0.000	0.000	0.000
218	A	233	GLU	-1	-0.907	-0.924	32.658	0.004	0.004	0.000	0.000	0.000	0.000
219	A	234	GLN	0	-0.002	-0.017	28.811	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	235	GLY	0	-0.028	0.000	27.331	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	236	VAL	0	-0.024	-0.012	24.145	0.008	0.008	0.000	0.000	0.000	0.000
222	A	237	LYS	1	0.798	0.896	25.421	-0.054	-0.054	0.000	0.000	0.000	0.000
223	A	238	ILE	0	0.025	0.024	26.334	0.011	0.011	0.000	0.000	0.000	0.000
224	A	239	LYS	1	0.832	0.919	27.911	-0.084	-0.084	0.000	0.000	0.000	0.000
225	A	240	GLY	0	0.031	0.009	30.695	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	241	VAL	0	-0.035	-0.013	33.942	0.002	0.002	0.000	0.000	0.000	0.000
227	A	242	VAL	0	0.005	0.006	36.621	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	243	ALA	0	0.033	0.021	40.393	0.003	0.003	0.000	0.000	0.000	0.000
229	A	244	ASN	0	-0.069	-0.041	43.595	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	245	MET	0	-0.014	-0.003	43.252	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	246	PRO	0	0.054	0.040	43.446	0.002	0.002	0.000	0.000	0.000	0.000
232	A	247	ALA	0	0.014	-0.011	40.713	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	248	ASP	-1	-0.784	-0.877	41.907	0.039	0.039	0.000	0.000	0.000	0.000
234	A	249	TYR	0	-0.084	-0.071	34.324	0.000	0.000	0.000	0.000	0.000	0.000
235	A	250	GLU	-1	-0.716	-0.834	33.422	0.054	0.054	0.000	0.000	0.000	0.000
236	A	251	GLY	0	-0.008	-0.004	32.855	0.005	0.005	0.000	0.000	0.000	0.000
237	A	252	ILE	0	-0.039	-0.020	33.888	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	253	ILE	0	-0.002	0.006	33.737	0.002	0.002	0.000	0.000	0.000	0.000
239	A	254	ASN	0	0.028	0.008	37.377	-0.005	-0.005	0.000	0.000	0.000	0.000
240	A	255	VAL	0	-0.003	-0.001	39.720	0.001	0.001	0.000	0.000	0.000	0.000
241	A	256	ARG	1	0.855	0.927	42.207	-0.041	-0.041	0.000	0.000	0.000	0.000
242	A	257	ASN	0	-0.047	-0.057	45.176	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	258	GLY	0	0.047	0.024	44.784	0.002	0.002	0.000	0.000	0.000	0.000
244	A	259	VAL	0	-0.043	-0.014	43.202	0.002	0.002	0.000	0.000	0.000	0.000
245	A	260	THR	0	-0.011	-0.002	46.323	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	261	LEU	0	0.036	0.006	42.990	0.003	0.003	0.000	0.000	0.000	0.000
247	A	262	ARG	1	0.837	0.896	41.683	-0.054	-0.054	0.000	0.000	0.000	0.000
248	A	263	ASP	-1	-0.868	-0.915	46.675	0.035	0.035	0.000	0.000	0.000	0.000
249	A	264	GLY	0	-0.007	-0.004	49.412	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	265	THR	0	-0.065	-0.053	47.234	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	266	ILE	0	-0.035	-0.012	48.087	0.002	0.002	0.000	0.000	0.000	0.000
252	A	267	LEU	0	-0.013	0.000	42.738	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	268	GLU	-1	-0.817	-0.917	46.670	0.028	0.028	0.000	0.000	0.000	0.000
254	A	269	PRO	0	0.055	0.028	44.770	0.002	0.002	0.000	0.000	0.000	0.000
255	A	270	HIS	0	-0.016	-0.021	43.133	0.003	0.003	0.000	0.000	0.000	0.000
256	A	271	GLN	0	-0.012	-0.007	42.363	0.000	0.000	0.000	0.000	0.000	0.000
257	A	272	VAL	0	0.036	0.025	40.678	0.002	0.002	0.000	0.000	0.000	0.000
258	A	273	VAL	0	-0.032	-0.017	38.432	0.004	0.004	0.000	0.000	0.000	0.000
259	A	274	ALA	0	0.002	0.013	36.318	0.003	0.003	0.000	0.000	0.000	0.000
260	A	275	TRP	0	0.034	0.024	34.846	0.004	0.004	0.000	0.000	0.000	0.000
261	A	276	VAL	0	-0.017	-0.009	34.335	0.006	0.006	0.000	0.000	0.000	0.000
262	A	277	ALA	0	0.006	0.002	32.675	0.005	0.005	0.000	0.000	0.000	0.000
263	A	278	GLY	0	0.046	0.022	30.373	0.005	0.005	0.000	0.000	0.000	0.000
264	A	279	ALA	0	0.022	0.028	29.605	0.009	0.009	0.000	0.000	0.000	0.000
265	A	280	ASP	-1	-0.843	-0.909	29.841	0.097	0.097	0.000	0.000	0.000	0.000
266	A	281	ALA	0	0.012	0.014	26.563	0.008	0.008	0.000	0.000	0.000	0.000
267	A	282	SER	0	-0.032	-0.039	25.242	0.013	0.013	0.000	0.000	0.000	0.000
268	A	283	ALA	0	-0.037	-0.019	25.566	0.015	0.015	0.000	0.000	0.000	0.000
269	A	284	SER	0	-0.012	-0.009	22.426	0.005	0.005	0.000	0.000	0.000	0.000
270	A	285	MET	0	0.035	0.034	20.196	-0.016	-0.016	0.000	0.000	0.000	0.000
271	A	286	LEU	0	0.010	0.021	21.870	-0.013	-0.013	0.000	0.000	0.000	0.000
272	A	287	LYS	1	0.866	0.923	25.197	-0.168	-0.168	0.000	0.000	0.000	0.000
273	A	288	SER	0	0.002	0.005	28.295	-0.005	-0.005	0.000	0.000	0.000	0.000
274	A	289	ASN	0	0.001	-0.017	30.938	0.005	0.005	0.000	0.000	0.000	0.000
275	A	290	THR	0	-0.020	-0.009	33.351	-0.007	-0.007	0.000	0.000	0.000	0.000
276	A	291	PHE	0	-0.049	-0.023	35.912	0.005	0.005	0.000	0.000	0.000	0.000
277	A	292	VAL	0	-0.026	0.004	32.881	0.000	0.000	0.000	0.000	0.000	0.000
278	A	293	LYS	1	0.864	0.908	36.182	-0.077	-0.077	0.000	0.000	0.000	0.000
279	A	294	TYR	0	-0.014	-0.032	37.249	0.003	0.003	0.000	0.000	0.000	0.000
280	A	295	ASP	-1	-0.768	-0.878	37.792	0.058	0.058	0.000	0.000	0.000	0.000
281	A	296	GLY	0	-0.033	-0.015	39.595	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	297	ALA	0	-0.037	-0.004	42.047	-0.004	-0.004	0.000	0.000	0.000	0.000
283	A	298	ILE	0	-0.049	-0.034	44.291	0.002	0.002	0.000	0.000	0.000	0.000
284	A	299	ASP	-1	-0.795	-0.859	47.373	0.040	0.040	0.000	0.000	0.000	0.000
285	A	300	ALA	0	-0.006	0.010	46.395	0.001	0.001	0.000	0.000	0.000	0.000
286	A	301	THR	0	-0.034	0.001	47.721	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	302	PRO	0	-0.005	-0.017	49.430	0.000	0.000	0.000	0.000	0.000	0.000
288	A	303	ARG	1	0.842	0.884	49.824	-0.037	-0.037	0.000	0.000	0.000	0.000
289	A	304	LEU	0	0.004	0.013	48.248	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	305	ALA	0	-0.015	0.005	51.638	0.001	0.001	0.000	0.000	0.000	0.000
291	A	306	ASN	0	-0.013	-0.024	51.338	0.000	0.000	0.000	0.000	0.000	0.000
292	A	307	ASP	-1	-0.846	-0.922	51.691	0.037	0.037	0.000	0.000	0.000	0.000
293	A	308	GLU	-1	-0.765	-0.895	51.966	0.036	0.036	0.000	0.000	0.000	0.000
294	A	309	ALA	0	-0.014	0.003	47.925	0.001	0.001	0.000	0.000	0.000	0.000
295	A	310	GLU	-1	-0.968	-0.982	47.741	0.047	0.047	0.000	0.000	0.000	0.000
296	A	311	GLU	-1	-0.878	-0.947	48.527	0.037	0.037	0.000	0.000	0.000	0.000
297	A	312	ALA	0	-0.013	0.000	46.884	0.000	0.000	0.000	0.000	0.000	0.000
298	A	313	LEU	0	-0.024	-0.015	42.618	0.002	0.002	0.000	0.000	0.000	0.000
299	A	314	GLN	0	-0.013	0.005	44.187	0.004	0.004	0.000	0.000	0.000	0.000
300	A	315	ASN	0	-0.094	-0.056	45.659	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	316	GLY	0	0.005	0.009	42.050	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	317	GLU	-1	-0.879	-0.943	41.632	0.040	0.040	0.000	0.000	0.000	0.000
303	A	318	PHE	0	-0.037	-0.015	35.808	0.003	0.003	0.000	0.000	0.000	0.000
304	A	319	VAL	0	0.023	-0.002	40.905	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	320	LEU	0	-0.025	-0.007	40.033	0.004	0.004	0.000	0.000	0.000	0.000
306	A	321	THR	0	-0.002	-0.026	43.663	-0.003	-0.003	0.000	0.000	0.000	0.000
307	A	322	PHE	0	0.018	-0.003	45.099	0.002	0.002	0.000	0.000	0.000	0.000
308	A	323	ASP	-1	-0.781	-0.870	46.426	0.053	0.053	0.000	0.000	0.000	0.000
309	A	324	ALA	0	0.029	0.006	48.216	0.000	0.000	0.000	0.000	0.000	0.000
310	A	325	ARG	1	0.869	0.935	49.266	-0.054	-0.054	0.000	0.000	0.000	0.000
311	A	326	ASP	-1	-0.839	-0.920	43.639	0.064	0.064	0.000	0.000	0.000	0.000
312	A	327	LYS	1	0.746	0.873	46.944	-0.048	-0.048	0.000	0.000	0.000	0.000
313	A	328	ALA	0	0.023	0.022	42.956	0.000	0.000	0.000	0.000	0.000	0.000
314	A	329	VAL	0	0.014	0.009	43.030	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	330	TYR	0	-0.088	-0.050	40.125	0.003	0.003	0.000	0.000	0.000	0.000
316	A	331	VAL	0	0.026	0.027	36.887	-0.004	-0.004	0.000	0.000	0.000	0.000
317	A	332	GLU	-1	-0.805	-0.862	39.784	0.062	0.062	0.000	0.000	0.000	0.000
318	A	333	GLN	0	0.024	-0.010	38.772	0.002	0.002	0.000	0.000	0.000	0.000
319	A	334	ASP	-1	-0.781	-0.870	32.224	0.097	0.097	0.000	0.000	0.000	0.000
320	A	335	LEU	0	-0.012	0.001	35.293	0.004	0.004	0.000	0.000	0.000	0.000
321	A	336	ASN	0	-0.009	-0.015	34.123	-0.004	-0.004	0.000	0.000	0.000	0.000
322	A	337	SER	0	0.016	-0.006	37.273	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	338	LEU	0	-0.079	-0.014	37.166	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	339	THR	0	-0.032	-0.037	40.091	0.002	0.002	0.000	0.000	0.000	0.000
325	A	340	THR	0	-0.028	-0.008	43.092	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	341	PHE	0	-0.048	-0.030	40.140	0.001	0.001	0.000	0.000	0.000	0.000
327	A	342	SER	0	-0.028	-0.048	40.975	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	343	LYS	1	0.846	0.904	40.810	-0.035	-0.035	0.000	0.000	0.000	0.000
329	A	344	GLU	-1	-0.862	-0.888	37.642	0.041	0.041	0.000	0.000	0.000	0.000
330	A	345	LYS	1	0.872	0.924	35.698	-0.045	-0.045	0.000	0.000	0.000	0.000
331	A	346	SER	0	0.017	-0.018	36.649	-0.003	-0.003	0.000	0.000	0.000	0.000
332	A	347	SER	0	0.035	0.001	38.092	0.002	0.002	0.000	0.000	0.000	0.000
333	A	348	LYS	1	0.816	0.903	34.630	-0.079	-0.079	0.000	0.000	0.000	0.000
334	A	349	PHE	0	0.043	0.016	31.671	0.005	0.005	0.000	0.000	0.000	0.000
335	A	350	ARG	1	0.866	0.951	34.637	-0.060	-0.060	0.000	0.000	0.000	0.000
336	A	351	LYS	1	0.881	0.957	34.316	-0.096	-0.096	0.000	0.000	0.000	0.000
337	A	352	ASN	0	0.035	-0.007	31.450	0.004	0.004	0.000	0.000	0.000	0.000
338	A	353	LYS	1	0.776	0.894	27.559	-0.154	-0.154	0.000	0.000	0.000	0.000
339	A	354	ILE	0	-0.019	-0.010	28.213	0.010	0.010	0.000	0.000	0.000	0.000
340	A	355	SER	0	-0.009	-0.026	28.588	0.002	0.002	0.000	0.000	0.000	0.000
341	A	356	ARG	1	0.779	0.868	25.646	-0.109	-0.109	0.000	0.000	0.000	0.000
342	A	357	ILE	0	-0.017	-0.006	23.536	0.009	0.009	0.000	0.000	0.000	0.000
343	A	358	LEU	0	0.017	0.014	23.613	0.008	0.008	0.000	0.000	0.000	0.000
344	A	359	ASP	-1	-0.780	-0.863	24.814	0.085	0.085	0.000	0.000	0.000	0.000
345	A	360	GLY	0	0.004	0.003	21.909	-0.005	-0.005	0.000	0.000	0.000	0.000
346	A	361	ILE	0	0.043	0.024	19.916	0.006	0.006	0.000	0.000	0.000	0.000
347	A	362	ASN	0	-0.055	0.010	20.242	-0.008	-0.008	0.000	0.000	0.000	0.000
348	A	363	ASN	0	0.009	-0.005	20.895	-0.023	-0.023	0.000	0.000	0.000	0.000
349	A	364	ASP	-1	-0.754	-0.827	16.050	0.204	0.204	0.000	0.000	0.000	0.000
350	A	365	THR	0	-0.017	-0.014	16.502	-0.003	-0.003	0.000	0.000	0.000	0.000
351	A	366	ARG	1	0.882	0.926	17.827	-0.037	-0.037	0.000	0.000	0.000	0.000
352	A	367	ARG	1	0.833	0.920	13.910	-0.161	-0.161	0.000	0.000	0.000	0.000
353	A	368	ASN	0	0.051	0.028	12.758	-0.039	-0.039	0.000	0.000	0.000	0.000
354	A	369	ILE	0	0.022	0.014	13.305	-0.052	-0.052	0.000	0.000	0.000	0.000
355	A	370	LEU	0	0.032	0.019	15.695	-0.048	-0.048	0.000	0.000	0.000	0.000
356	A	371	ASP	-1	-0.897	-0.943	11.883	-0.084	-0.084	0.000	0.000	0.000	0.000
357	A	372	ALA	0	-0.010	-0.015	11.714	-0.093	-0.093	0.000	0.000	0.000	0.000
358	A	373	ILE	0	-0.033	-0.016	12.677	-0.070	-0.070	0.000	0.000	0.000	0.000
359	A	374	LYS	1	0.852	0.915	14.483	0.106	0.106	0.000	0.000	0.000	0.000
360	A	375	GLU	-1	-0.800	-0.891	8.237	-1.226	-1.226	0.000	0.000	0.000	0.000
361	A	376	ARG	1	0.815	0.891	8.981	0.833	0.833	0.000	0.000	0.000	0.000
362	A	377	LYS	1	0.824	0.914	13.284	0.204	0.204	0.000	0.000	0.000	0.000
363	A	378	ASP	-1	-0.918	-0.952	13.187	-0.351	-0.351	0.000	0.000	0.000	0.000
364	A	379	ALA	0	-0.097	-0.039	11.123	-0.017	-0.017	0.000	0.000	0.000	0.000
365	A	380	ASN	0	-0.066	-0.031	13.206	0.022	0.022	0.000	0.000	0.000	0.000
366	A	381	THR	0	-0.074	-0.050	13.932	-0.020	-0.020	0.000	0.000	0.000	0.000
367	A	382	ASP	-1	-0.832	-0.909	16.346	-0.270	-0.270	0.000	0.000	0.000	0.000
368	A	383	ILE	0	-0.005	0.002	13.900	0.015	0.015	0.000	0.000	0.000	0.000
369	A	384	PRO	0	0.011	0.020	17.882	0.025	0.025	0.000	0.000	0.000	0.000
370	A	385	ALA	0	0.025	0.010	21.430	0.012	0.012	0.000	0.000	0.000	0.000
371	A	386	ASP	-1	-0.820	-0.918	22.052	-0.109	-0.109	0.000	0.000	0.000	0.000
372	A	387	GLU	-1	-0.912	-0.969	22.925	-0.046	-0.046	0.000	0.000	0.000	0.000
373	A	388	ASN	0	-0.057	-0.036	19.081	0.015	0.015	0.000	0.000	0.000	0.000
374	A	389	GLY	0	0.022	0.012	18.154	-0.006	-0.006	0.000	0.000	0.000	0.000
375	A	390	VAL	0	-0.004	-0.004	18.421	0.014	0.014	0.000	0.000	0.000	0.000
376	A	391	GLN	0	0.009	0.000	18.232	0.031	0.031	0.000	0.000	0.000	0.000
377	A	392	PHE	0	-0.017	-0.005	10.492	0.040	0.040	0.000	0.000	0.000	0.000
378	A	393	ILE	0	0.032	0.010	14.639	0.050	0.050	0.000	0.000	0.000	0.000
379	A	394	LEU	0	0.004	0.009	16.467	0.046	0.046	0.000	0.000	0.000	0.000
380	A	395	SER	0	-0.016	0.003	13.217	0.041	0.041	0.000	0.000	0.000	0.000
381	A	396	MET	0	-0.070	-0.020	9.909	0.121	0.121	0.000	0.000	0.000	0.000
382	A	397	GLN	0	0.041	0.002	13.047	0.108	0.108	0.000	0.000	0.000	0.000
383	A	398	THR	0	-0.032	-0.025	15.920	0.032	0.032	0.000	0.000	0.000	0.000
384	A	399	ALA	0	-0.033	-0.010	11.286	0.042	0.042	0.000	0.000	0.000	0.000
385	A	400	TYR	0	-0.039	-0.036	13.376	0.058	0.058	0.000	0.000	0.000	0.000
386	A	401	LEU	0	0.014	-0.003	14.217	0.000	0.000	0.000	0.000	0.000	0.000
387	A	402	ASN	0	-0.031	-0.025	16.233	-0.036	-0.036	0.000	0.000	0.000	0.000
388	A	403	GLU	-1	-0.806	-0.889	12.165	0.889	0.889	0.000	0.000	0.000	0.000
389	A	404	LEU	0	-0.019	0.019	15.590	-0.035	-0.035	0.000	0.000	0.000	0.000
390	A	405	GLN	0	-0.039	-0.006	18.586	-0.060	-0.060	0.000	0.000	0.000	0.000
391	A	406	ASP	-1	-0.931	-0.964	17.080	0.445	0.445	0.000	0.000	0.000	0.000
392	A	407	SER	0	-0.120	-0.084	17.324	-0.029	-0.029	0.000	0.000	0.000	0.000
393	A	408	GLY	0	0.007	-0.001	19.353	-0.027	-0.027	0.000	0.000	0.000	0.000
394	A	409	ALA	0	-0.025	-0.021	21.164	-0.027	-0.027	0.000	0.000	0.000	0.000
395	A	410	ILE	0	-0.064	-0.038	21.251	-0.029	-0.029	0.000	0.000	0.000	0.000
396	A	411	THR	0	-0.004	-0.033	24.177	0.018	0.018	0.000	0.000	0.000	0.000
397	A	412	ASN	0	-0.094	-0.068	26.437	-0.006	-0.006	0.000	0.000	0.000	0.000
398	A	413	PHE	0	0.006	0.019	19.902	-0.016	-0.016	0.000	0.000	0.000	0.000
399	A	414	ASP	-1	-0.761	-0.871	23.850	0.155	0.155	0.000	0.000	0.000	0.000
400	A	415	SER	0	-0.033	-0.032	20.524	0.008	0.008	0.000	0.000	0.000	0.000
401	A	416	THR	0	-0.083	-0.050	22.454	-0.008	-0.008	0.000	0.000	0.000	0.000
402	A	417	ALA	0	-0.036	-0.023	25.281	-0.014	-0.014	0.000	0.000	0.000	0.000
403	A	418	ASP	-1	-0.806	-0.870	25.073	0.125	0.125	0.000	0.000	0.000	0.000
404	A	419	ILE	0	-0.022	-0.015	20.017	0.004	0.004	0.000	0.000	0.000	0.000
405	A	420	THR	0	-0.020	0.000	23.529	-0.011	-0.011	0.000	0.000	0.000	0.000
406	A	421	VAL	0	0.010	0.001	20.165	0.001	0.001	0.000	0.000	0.000	0.000
407	A	422	SER	0	-0.029	0.000	23.618	-0.006	-0.006	0.000	0.000	0.000	0.000
408	A	423	LEU	0	0.056	0.025	24.541	-0.002	-0.002	0.000	0.000	0.000	0.000
409	A	424	ASN	0	-0.037	-0.025	26.913	0.015	0.015	0.000	0.000	0.000	0.000
410	A	425	ASN	0	-0.066	-0.046	28.742	0.000	0.000	0.000	0.000	0.000	0.000
411	A	426	ASN	0	-0.065	-0.036	31.196	-0.001	-0.001	0.000	0.000	0.000	0.000
412	A	427	VAL	0	-0.047	-0.024	28.141	-0.005	-0.005	0.000	0.000	0.000	0.000
413	A	428	ASP	-1	-0.742	-0.861	27.403	-0.055	-0.055	0.000	0.000	0.000	0.000
414	A	429	GLY	0	0.017	0.003	23.911	-0.008	-0.008	0.000	0.000	0.000	0.000
415	A	430	PHE	0	-0.031	-0.010	20.346	0.005	0.005	0.000	0.000	0.000	0.000
416	A	431	ILE	0	-0.003	0.002	23.948	0.004	0.004	0.000	0.000	0.000	0.000
417	A	432	VAL	0	-0.006	0.006	20.131	0.002	0.002	0.000	0.000	0.000	0.000
418	A	433	ASN	0	0.010	0.011	23.452	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	434	GLN	0	0.035	-0.001	21.281	0.020	0.020	0.000	0.000	0.000	0.000
420	A	435	SER	0	-0.016	-0.008	25.313	-0.009	-0.009	0.000	0.000	0.000	0.000
421	A	436	ILE	0	0.019	0.013	22.853	0.010	0.010	0.000	0.000	0.000	0.000
422	A	437	GLU	-1	-0.802	-0.870	26.335	0.120	0.120	0.000	0.000	0.000	0.000
423	A	438	PRO	0	0.002	-0.003	26.774	0.015	0.015	0.000	0.000	0.000	0.000
424	A	439	VAL	0	0.039	0.039	26.180	-0.013	-0.013	0.000	0.000	0.000	0.000
425	A	440	ASP	-1	-0.862	-0.904	28.770	0.132	0.132	0.000	0.000	0.000	0.000
426	A	441	SER	0	-0.090	-0.086	31.404	-0.013	-0.013	0.000	0.000	0.000	0.000
427	A	442	GLY	0	0.046	0.043	32.389	0.005	0.005	0.000	0.000	0.000	0.000
428	A	443	GLU	-1	-0.840	-0.900	32.871	0.067	0.067	0.000	0.000	0.000	0.000
429	A	444	LYS	1	0.831	0.908	28.245	-0.127	-0.127	0.000	0.000	0.000	0.000
430	A	445	PHE	0	0.009	-0.001	29.265	-0.010	-0.010	0.000	0.000	0.000	0.000
431	A	446	TYR	0	-0.008	0.006	28.877	0.008	0.008	0.000	0.000	0.000	0.000
432	A	447	PHE	0	-0.004	-0.019	25.589	-0.006	-0.006	0.000	0.000	0.000	0.000
433	A	448	THR	0	-0.055	-0.033	26.480	0.000	0.000	0.000	0.000	0.000	0.000
434	A	449	THR	0	-0.012	-0.023	22.042	0.003	0.003	0.000	0.000	0.000	0.000
435	A	450	GLU	-1	-0.825	-0.873	23.978	-0.017	-0.017	0.000	0.000	0.000	0.000
436	A	451	VAL	0	0.014	-0.008	19.893	0.004	0.004	0.000	0.000	0.000	0.000
437	A	452	LYS	1	0.820	0.899	23.122	0.020	0.020	0.000	0.000	0.000	0.000
438	A	453	LEU	0	0.000	-0.004	20.366	-0.002	-0.002	0.000	0.000	0.000	0.000
439	A	454	GLU	-1	-0.874	-0.933	21.746	-0.155	-0.155	0.000	0.000	0.000	0.000
440	A	455	HIS	0	-0.051	-0.018	20.727	0.014	0.014	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:16:PRO)