FMO DATABASE

FMODB ID: 66KQZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-7264178.726935
FMO2-HF: Nuclear repulsion	7097969.565026
FMO2-HF: Total energy	-166209.161909
FMO2-MP2: Total energy	-166702.999871

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.
-2.073	1.152	2.334	-2.291	-3.267	0.002

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 : 0.019 / q_NPA : -0.012

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	0.053	0.040	3.859	-0.189	1.491	-0.015	-0.901	-0.764	0.001
4	A	19	TYR	0	0.082	0.027	4.914	0.582	0.582	0.000	0.000	0.000	0.000
5	A	20	THR	0	0.003	-0.009	2.573	-1.242	0.141	2.350	-1.383	-2.350	0.001
6	A	21	ASN	0	-0.003	0.001	5.012	0.656	0.818	-0.001	-0.007	-0.153	0.000
7	A	22	PHE	0	0.036	0.023	6.748	0.107	0.107	0.000	0.000	0.000	0.000
8	A	23	LYS	1	0.942	0.968	8.029	-0.624	-0.624	0.000	0.000	0.000	0.000
9	A	24	ALA	0	-0.006	0.005	7.518	-0.012	-0.012	0.000	0.000	0.000	0.000
10	A	25	ALA	0	0.001	0.009	9.467	-0.083	-0.083	0.000	0.000	0.000	0.000
11	A	26	ALA	0	0.056	0.015	12.269	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	27	ALA	0	0.014	0.005	12.029	-0.024	-0.024	0.000	0.000	0.000	0.000
13	A	28	GLU	-1	-0.956	-0.979	13.304	0.440	0.440	0.000	0.000	0.000	0.000
14	A	29	ARG	1	0.913	0.982	14.904	-0.207	-0.207	0.000	0.000	0.000	0.000
15	A	30	THR	0	-0.061	-0.023	17.513	-0.026	-0.026	0.000	0.000	0.000	0.000
16	A	31	LYS	1	0.932	0.986	15.218	-0.546	-0.546	0.000	0.000	0.000	0.000
17	A	32	ALA	0	-0.038	-0.020	18.575	-0.035	-0.035	0.000	0.000	0.000	0.000
18	A	33	GLY	0	-0.017	-0.015	21.238	0.025	0.025	0.000	0.000	0.000	0.000
19	A	34	GLU	-1	-0.953	-0.973	22.299	0.224	0.224	0.000	0.000	0.000	0.000
20	A	35	ARG	1	0.803	0.900	18.705	-0.233	-0.233	0.000	0.000	0.000	0.000
21	A	36	GLY	0	0.090	0.029	22.898	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	37	THR	0	-0.073	-0.017	22.029	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	38	VAL	0	0.076	0.023	24.994	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	39	ALA	0	0.020	0.039	28.469	0.001	0.001	0.000	0.000	0.000	0.000
25	A	40	LEU	0	-0.010	-0.025	30.463	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	41	PRO	0	-0.031	0.020	33.915	0.000	0.000	0.000	0.000	0.000	0.000
27	A	42	LEU	0	0.010	-0.017	36.848	0.001	0.001	0.000	0.000	0.000	0.000
28	A	43	ALA	0	0.017	0.002	39.182	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	44	ALA	0	0.009	0.009	39.707	0.002	0.002	0.000	0.000	0.000	0.000
30	A	45	SER	0	-0.049	-0.051	41.702	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	46	TRP	0	-0.017	-0.031	38.664	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	47	GLY	0	0.059	0.023	37.653	0.004	0.004	0.000	0.000	0.000	0.000
33	A	48	ALA	0	-0.016	-0.009	35.024	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	49	ALA	0	0.019	0.017	37.053	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	50	LYS	1	0.927	0.967	38.004	-0.013	-0.013	0.000	0.000	0.000	0.000
36	A	51	GLU	-1	-0.915	-0.956	33.096	0.019	0.019	0.000	0.000	0.000	0.000
37	A	52	PHE	0	-0.009	-0.019	29.861	0.003	0.003	0.000	0.000	0.000	0.000
38	A	53	VAL	0	-0.027	-0.005	30.381	0.000	0.000	0.000	0.000	0.000	0.000
39	A	54	GLU	-1	-0.904	-0.942	23.300	0.124	0.124	0.000	0.000	0.000	0.000
40	A	55	ILE	0	-0.034	-0.026	27.784	0.000	0.000	0.000	0.000	0.000	0.000
41	A	56	ASN	0	-0.061	-0.047	23.865	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	57	LYS	1	0.870	0.964	25.616	-0.127	-0.127	0.000	0.000	0.000	0.000
43	A	58	GLU	-1	-0.870	-0.937	29.050	0.083	0.083	0.000	0.000	0.000	0.000
44	A	59	GLU	-1	-0.893	-0.969	30.477	0.109	0.109	0.000	0.000	0.000	0.000
45	A	60	ASP	-1	-0.848	-0.939	27.855	0.107	0.107	0.000	0.000	0.000	0.000
46	A	61	VAL	0	-0.013	-0.007	31.395	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	62	GLU	-1	-0.874	-0.934	34.400	0.058	0.058	0.000	0.000	0.000	0.000
48	A	63	LYS	1	0.881	0.941	30.127	-0.080	-0.080	0.000	0.000	0.000	0.000
49	A	64	LYS	1	0.841	0.922	27.861	-0.087	-0.087	0.000	0.000	0.000	0.000
50	A	65	LEU	0	-0.013	-0.016	34.514	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	66	GLY	0	-0.030	0.003	37.592	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	67	LEU	0	-0.031	-0.008	39.529	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	68	SER	0	0.118	0.066	38.986	0.003	0.003	0.000	0.000	0.000	0.000
54	A	69	LEU	0	0.052	0.021	34.318	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	70	ALA	0	0.027	-0.002	38.143	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	71	HIS	0	0.007	0.045	41.268	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	72	GLN	0	0.033	0.011	42.629	0.003	0.003	0.000	0.000	0.000	0.000
58	A	73	SER	0	-0.024	-0.050	42.120	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	74	PHE	0	-0.026	-0.012	38.053	0.000	0.000	0.000	0.000	0.000	0.000
60	A	75	LEU	0	-0.001	0.018	39.109	0.004	0.004	0.000	0.000	0.000	0.000
61	A	76	LEU	0	0.049	0.007	38.696	0.003	0.003	0.000	0.000	0.000	0.000
62	A	77	LEU	0	0.039	0.029	33.027	0.003	0.003	0.000	0.000	0.000	0.000
63	A	78	ARG	1	0.894	0.940	34.712	-0.059	-0.059	0.000	0.000	0.000	0.000
64	A	79	GLU	-1	-0.776	-0.885	35.420	0.076	0.076	0.000	0.000	0.000	0.000
65	A	80	THR	0	-0.019	-0.012	31.377	0.002	0.002	0.000	0.000	0.000	0.000
66	A	81	LEU	0	0.015	-0.020	29.726	0.005	0.005	0.000	0.000	0.000	0.000
67	A	82	LYS	1	0.738	0.897	31.294	-0.071	-0.071	0.000	0.000	0.000	0.000
68	A	83	LEU	0	-0.050	-0.019	30.126	0.004	0.004	0.000	0.000	0.000	0.000
69	A	84	ALA	0	-0.036	0.001	27.516	0.010	0.010	0.000	0.000	0.000	0.000
70	A	85	LYS	1	0.917	0.985	19.847	-0.231	-0.231	0.000	0.000	0.000	0.000
71	A	86	THR	0	-0.091	-0.047	23.430	0.006	0.006	0.000	0.000	0.000	0.000
72	A	87	VAL	0	0.022	0.005	25.809	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	88	LEU	0	0.007	0.011	25.300	0.000	0.000	0.000	0.000	0.000	0.000
74	A	89	VAL	0	0.000	-0.006	29.211	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	90	TYR	0	0.017	0.017	32.924	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	91	ARG	1	0.758	0.871	34.813	-0.031	-0.031	0.000	0.000	0.000	0.000
77	A	92	LEU	0	-0.020	-0.020	38.048	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	93	ASN	0	0.002	0.023	40.671	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	94	ASP	-1	-0.856	-0.928	42.166	0.020	0.020	0.000	0.000	0.000	0.000
80	A	95	GLY	0	-0.015	-0.027	44.376	0.001	0.001	0.000	0.000	0.000	0.000
81	A	96	ILE	0	-0.043	0.007	47.130	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	97	LYS	1	0.974	0.977	43.892	-0.014	-0.014	0.000	0.000	0.000	0.000
83	A	98	ALA	0	-0.002	0.022	48.330	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	99	THR	0	-0.034	-0.020	49.574	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	100	ALA	0	0.066	0.027	52.148	0.001	0.001	0.000	0.000	0.000	0.000
86	A	101	THR	0	-0.033	-0.006	53.553	0.000	0.000	0.000	0.000	0.000	0.000
87	A	102	LEU	0	-0.003	0.006	51.019	0.000	0.000	0.000	0.000	0.000	0.000
88	A	103	ALA	0	-0.060	-0.020	55.047	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	104	THR	0	-0.010	0.011	57.415	0.000	0.000	0.000	0.000	0.000	0.000
90	A	105	ASP	-1	-0.922	-0.970	57.362	0.008	0.008	0.000	0.000	0.000	0.000
91	A	106	VAL	0	0.011	0.007	51.512	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	107	VAL	0	-0.041	-0.028	51.534	0.001	0.001	0.000	0.000	0.000	0.000
93	A	108	VAL	0	0.054	0.028	48.000	0.000	0.000	0.000	0.000	0.000	0.000
94	A	109	THR	0	-0.012	-0.015	46.643	0.000	0.000	0.000	0.000	0.000	0.000
95	A	110	ALA	0	0.009	0.001	45.290	0.001	0.001	0.000	0.000	0.000	0.000
96	A	111	LYS	1	0.899	0.982	35.581	-0.033	-0.033	0.000	0.000	0.000	0.000
97	A	112	TYR	0	-0.018	-0.019	35.606	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	113	GLY	0	0.030	0.018	42.262	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	114	GLY	0	0.041	0.018	44.123	0.002	0.002	0.000	0.000	0.000	0.000
100	A	115	ILE	0	-0.070	-0.049	46.329	0.000	0.000	0.000	0.000	0.000	0.000
101	A	116	VAL	0	-0.015	0.004	42.643	0.000	0.000	0.000	0.000	0.000	0.000
102	A	117	GLY	0	0.028	0.004	45.812	0.001	0.001	0.000	0.000	0.000	0.000
103	A	118	ASN	0	-0.069	-0.038	47.001	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	119	SER	0	-0.012	0.016	46.870	0.000	0.000	0.000	0.000	0.000	0.000
105	A	120	ILE	0	-0.051	-0.012	44.517	0.001	0.001	0.000	0.000	0.000	0.000
106	A	121	THR	0	-0.013	-0.007	47.861	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	122	ILE	0	0.033	0.025	47.847	0.001	0.001	0.000	0.000	0.000	0.000
108	A	123	LYS	1	0.905	0.963	49.955	-0.030	-0.030	0.000	0.000	0.000	0.000
109	A	124	VAL	0	-0.051	-0.002	50.808	0.001	0.001	0.000	0.000	0.000	0.000
110	A	125	ASP	-1	-0.812	-0.902	52.072	0.024	0.024	0.000	0.000	0.000	0.000
111	A	126	GLU	-1	-0.939	-0.981	53.227	0.017	0.017	0.000	0.000	0.000	0.000
112	A	127	ASN	0	0.004	-0.001	48.612	0.003	0.003	0.000	0.000	0.000	0.000
113	A	128	VAL	0	0.041	0.011	50.907	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	129	VAL	0	-0.113	-0.051	48.362	0.000	0.000	0.000	0.000	0.000	0.000
115	A	130	ASP	-1	-0.849	-0.938	50.798	0.015	0.015	0.000	0.000	0.000	0.000
116	A	131	SER	0	-0.012	0.014	52.749	0.000	0.000	0.000	0.000	0.000	0.000
117	A	132	SER	0	-0.084	-0.037	53.469	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	133	LYS	1	0.881	0.937	47.663	-0.016	-0.016	0.000	0.000	0.000	0.000
119	A	134	LYS	1	0.922	0.966	50.942	-0.015	-0.015	0.000	0.000	0.000	0.000
120	A	135	ASP	-1	-0.881	-0.953	48.474	0.028	0.028	0.000	0.000	0.000	0.000
121	A	136	VAL	0	-0.011	-0.007	47.459	0.000	0.000	0.000	0.000	0.000	0.000
122	A	137	THR	0	-0.006	-0.004	45.741	0.001	0.001	0.000	0.000	0.000	0.000
123	A	138	THR	0	0.002	-0.004	43.838	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	139	TYR	0	-0.074	-0.037	44.591	0.002	0.002	0.000	0.000	0.000	0.000
125	A	140	LEU	0	0.028	0.005	41.371	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	141	ASN	0	0.030	0.009	44.819	0.000	0.000	0.000	0.000	0.000	0.000
127	A	142	GLU	-1	-0.925	-0.967	47.419	0.036	0.036	0.000	0.000	0.000	0.000
128	A	143	VAL	0	-0.038	-0.002	42.386	0.001	0.001	0.000	0.000	0.000	0.000
129	A	144	ALA	0	-0.037	-0.020	43.518	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	145	VAL	0	-0.020	-0.013	39.842	0.003	0.003	0.000	0.000	0.000	0.000
131	A	146	ASP	-1	-0.866	-0.951	39.373	0.034	0.034	0.000	0.000	0.000	0.000
132	A	147	LYS	1	0.913	0.978	41.235	-0.035	-0.035	0.000	0.000	0.000	0.000
133	A	148	GLN	0	-0.019	-0.011	41.904	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	149	VAL	0	-0.010	0.003	43.993	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	150	VAL	0	-0.004	0.013	45.321	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	151	GLY	0	-0.001	-0.003	47.668	0.000	0.000	0.000	0.000	0.000	0.000
137	A	152	THR	0	-0.058	-0.027	49.528	0.000	0.000	0.000	0.000	0.000	0.000
138	A	153	ALA	0	0.075	0.018	49.639	0.001	0.001	0.000	0.000	0.000	0.000
139	A	154	SER	0	-0.012	-0.026	48.339	0.001	0.001	0.000	0.000	0.000	0.000
140	A	155	GLU	-1	-0.902	-0.957	45.581	0.013	0.013	0.000	0.000	0.000	0.000
141	A	156	LEU	0	-0.036	0.005	44.428	0.002	0.002	0.000	0.000	0.000	0.000
142	A	157	ILE	0	-0.018	-0.003	38.637	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	158	ASP	-1	-0.862	-0.932	40.451	0.018	0.018	0.000	0.000	0.000	0.000
144	A	159	SER	0	0.049	0.034	38.510	0.002	0.002	0.000	0.000	0.000	0.000
145	A	160	ASN	0	-0.108	-0.070	33.779	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	161	TYR	0	0.041	-0.008	37.965	0.003	0.003	0.000	0.000	0.000	0.000
147	A	162	VAL	0	0.013	0.009	41.508	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	163	SER	0	0.016	0.014	42.698	0.000	0.000	0.000	0.000	0.000	0.000
149	A	164	PHE	0	0.011	0.014	44.016	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	165	LYS	1	0.939	0.964	47.113	-0.009	-0.009	0.000	0.000	0.000	0.000
151	A	166	THR	0	-0.053	-0.005	48.815	0.000	0.000	0.000	0.000	0.000	0.000
152	A	167	THR	0	0.019	-0.004	51.399	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	168	SER	0	-0.019	-0.020	54.812	0.000	0.000	0.000	0.000	0.000	0.000
154	A	169	THR	0	-0.059	-0.025	57.713	0.000	0.000	0.000	0.000	0.000	0.000
155	A	170	SER	0	0.008	0.014	54.564	0.001	0.001	0.000	0.000	0.000	0.000
156	A	171	GLU	-1	-0.906	-0.947	56.637	0.009	0.009	0.000	0.000	0.000	0.000
157	A	172	LEU	0	0.030	0.003	50.923	0.001	0.001	0.000	0.000	0.000	0.000
158	A	173	GLN	0	0.005	-0.011	55.553	0.000	0.000	0.000	0.000	0.000	0.000
159	A	174	GLN	0	0.013	0.005	56.300	0.001	0.001	0.000	0.000	0.000	0.000
160	A	175	SER	0	-0.027	-0.038	55.415	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	176	SER	0	-0.004	-0.001	55.764	0.001	0.001	0.000	0.000	0.000	0.000
162	A	177	GLY	0	0.018	-0.007	54.343	0.002	0.002	0.000	0.000	0.000	0.000
163	A	178	THR	0	-0.098	-0.011	53.735	0.000	0.000	0.000	0.000	0.000	0.000
164	A	179	THR	0	0.069	0.010	52.663	0.001	0.001	0.000	0.000	0.000	0.000
165	A	180	LEU	0	-0.064	-0.029	48.284	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	181	VAL	0	0.012	-0.008	52.390	0.001	0.001	0.000	0.000	0.000	0.000
167	A	182	GLY	0	0.006	0.006	53.776	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	183	GLY	0	-0.014	-0.004	50.106	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	184	THR	0	-0.026	-0.030	49.823	0.000	0.000	0.000	0.000	0.000	0.000
170	A	185	ASP	-1	-0.681	-0.816	46.410	0.030	0.030	0.000	0.000	0.000	0.000
171	A	186	GLN	0	-0.077	-0.015	47.724	0.000	0.000	0.000	0.000	0.000	0.000
172	A	187	PRO	0	0.000	-0.016	47.791	0.001	0.001	0.000	0.000	0.000	0.000
173	A	188	VAL	0	0.015	0.008	44.015	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	189	THR	0	0.008	0.029	46.584	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	190	ASN	0	0.038	-0.010	45.831	0.002	0.002	0.000	0.000	0.000	0.000
176	A	191	LEU	0	-0.024	-0.024	45.182	0.000	0.000	0.000	0.000	0.000	0.000
177	A	192	ASP	-1	-0.809	-0.911	42.485	0.018	0.018	0.000	0.000	0.000	0.000
178	A	193	TYR	0	0.008	-0.008	40.637	0.001	0.001	0.000	0.000	0.000	0.000
179	A	194	THR	0	-0.025	-0.004	39.881	0.000	0.000	0.000	0.000	0.000	0.000
180	A	195	GLN	0	-0.032	-0.035	38.666	0.000	0.000	0.000	0.000	0.000	0.000
181	A	196	PHE	0	0.031	0.023	33.656	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	197	LEU	0	-0.017	-0.010	34.971	0.001	0.001	0.000	0.000	0.000	0.000
183	A	198	VAL	0	-0.033	-0.008	34.593	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	199	SER	0	-0.001	0.000	33.007	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	200	ALA	0	-0.041	-0.016	30.984	0.002	0.002	0.000	0.000	0.000	0.000
186	A	201	GLU	-1	-0.909	-0.958	29.550	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	202	GLY	0	-0.068	-0.023	27.591	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	203	GLU	-1	-0.887	-0.949	25.782	0.046	0.046	0.000	0.000	0.000	0.000
189	A	204	TYR	0	-0.090	-0.037	19.427	-0.008	-0.008	0.000	0.000	0.000	0.000
190	A	205	PHE	0	-0.006	-0.014	23.451	0.013	0.013	0.000	0.000	0.000	0.000
191	A	206	ASP	-1	-0.883	-0.940	22.637	0.124	0.124	0.000	0.000	0.000	0.000
192	A	207	THR	0	-0.056	-0.044	25.302	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	208	ILE	0	-0.034	0.005	29.041	0.002	0.002	0.000	0.000	0.000	0.000
194	A	209	ALA	0	0.028	0.000	31.883	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	210	PHE	0	0.003	-0.010	35.142	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	211	PRO	0	0.013	0.009	38.044	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	212	VAL	0	-0.048	-0.018	40.963	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	213	SER	0	0.050	0.014	43.755	0.000	0.000	0.000	0.000	0.000	0.000
199	A	214	SER	0	-0.010	-0.050	47.289	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	215	SER	0	-0.030	0.005	48.762	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	216	ASP	-1	-0.841	-0.918	48.413	0.014	0.014	0.000	0.000	0.000	0.000
202	A	217	VAL	0	0.066	0.027	47.927	0.001	0.001	0.000	0.000	0.000	0.000
203	A	218	ALA	0	0.010	0.014	47.334	0.000	0.000	0.000	0.000	0.000	0.000
204	A	219	LEU	0	0.039	0.012	43.338	0.000	0.000	0.000	0.000	0.000	0.000
205	A	220	LYS	1	0.904	0.977	42.933	-0.027	-0.027	0.000	0.000	0.000	0.000
206	A	221	THR	0	-0.017	-0.010	42.407	0.000	0.000	0.000	0.000	0.000	0.000
207	A	222	SER	0	-0.077	-0.059	42.401	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	223	PHE	0	0.030	0.014	35.599	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	224	VAL	0	0.030	0.001	37.905	0.000	0.000	0.000	0.000	0.000	0.000
210	A	225	SER	0	-0.080	-0.040	38.061	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	226	PHE	0	0.030	0.010	31.908	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	227	VAL	0	0.009	0.005	32.674	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	228	LYS	1	0.946	0.967	33.306	-0.010	-0.010	0.000	0.000	0.000	0.000
214	A	229	ARG	1	0.854	0.949	34.289	0.006	0.006	0.000	0.000	0.000	0.000
215	A	230	MET	0	0.017	0.026	27.408	-0.006	-0.006	0.000	0.000	0.000	0.000
216	A	231	ARG	1	0.826	0.928	29.374	-0.029	-0.029	0.000	0.000	0.000	0.000
217	A	232	ASP	-1	-0.944	-0.970	29.925	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	233	GLU	-1	-0.943	-0.969	32.198	-0.021	-0.021	0.000	0.000	0.000	0.000
219	A	234	GLN	0	-0.011	-0.008	28.220	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	235	GLY	0	-0.046	-0.012	26.716	-0.007	-0.007	0.000	0.000	0.000	0.000
221	A	236	VAL	0	-0.022	-0.006	24.403	0.002	0.002	0.000	0.000	0.000	0.000
222	A	237	LYS	1	0.879	0.937	25.320	0.004	0.004	0.000	0.000	0.000	0.000
223	A	238	ILE	0	0.025	0.029	26.183	0.010	0.010	0.000	0.000	0.000	0.000
224	A	239	LYS	1	0.892	0.954	28.082	-0.066	-0.066	0.000	0.000	0.000	0.000
225	A	240	GLY	0	0.035	0.022	30.846	0.002	0.002	0.000	0.000	0.000	0.000
226	A	241	VAL	0	-0.019	-0.009	33.873	0.000	0.000	0.000	0.000	0.000	0.000
227	A	242	VAL	0	0.002	0.001	36.535	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	243	ALA	0	0.022	0.029	40.247	0.001	0.001	0.000	0.000	0.000	0.000
229	A	244	ASN	0	-0.040	-0.014	43.391	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	245	MET	0	-0.024	-0.018	42.705	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	246	PRO	0	0.018	0.018	43.010	0.002	0.002	0.000	0.000	0.000	0.000
232	A	247	ALA	0	0.018	-0.011	40.543	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	248	ASP	-1	-0.778	-0.894	41.996	0.014	0.014	0.000	0.000	0.000	0.000
234	A	249	TYR	0	-0.046	-0.039	34.028	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	250	GLU	-1	-0.871	-0.938	33.358	0.020	0.020	0.000	0.000	0.000	0.000
236	A	251	GLY	0	0.004	-0.001	32.900	0.005	0.005	0.000	0.000	0.000	0.000
237	A	252	ILE	0	-0.016	-0.014	33.850	0.002	0.002	0.000	0.000	0.000	0.000
238	A	253	ILE	0	-0.008	0.004	33.593	0.000	0.000	0.000	0.000	0.000	0.000
239	A	254	ASN	0	0.066	0.030	37.244	0.000	0.000	0.000	0.000	0.000	0.000
240	A	255	VAL	0	0.005	0.008	39.445	0.001	0.001	0.000	0.000	0.000	0.000
241	A	256	ARG	1	0.943	0.989	41.799	-0.035	-0.035	0.000	0.000	0.000	0.000
242	A	257	ASN	0	-0.020	-0.019	45.195	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	258	GLY	0	0.019	-0.004	44.609	0.002	0.002	0.000	0.000	0.000	0.000
244	A	259	VAL	0	-0.082	-0.039	42.919	0.001	0.001	0.000	0.000	0.000	0.000
245	A	260	THR	0	0.021	0.020	46.080	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	261	LEU	0	0.033	0.010	42.744	0.003	0.003	0.000	0.000	0.000	0.000
247	A	262	ARG	1	0.970	0.972	42.831	-0.071	-0.071	0.000	0.000	0.000	0.000
248	A	263	ASP	-1	-0.904	-0.930	46.639	0.052	0.052	0.000	0.000	0.000	0.000
249	A	264	GLY	0	-0.010	-0.009	49.112	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	265	THR	0	-0.059	-0.042	46.958	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	266	ILE	0	-0.019	-0.011	48.286	0.002	0.002	0.000	0.000	0.000	0.000
252	A	267	LEU	0	-0.023	-0.007	42.415	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	268	GLU	-1	-0.853	-0.944	46.386	0.034	0.034	0.000	0.000	0.000	0.000
254	A	269	PRO	0	0.066	0.041	44.440	0.002	0.002	0.000	0.000	0.000	0.000
255	A	270	HIS	0	-0.036	-0.046	42.911	0.002	0.002	0.000	0.000	0.000	0.000
256	A	271	GLN	0	0.006	-0.005	42.199	0.000	0.000	0.000	0.000	0.000	0.000
257	A	272	VAL	0	0.018	0.026	40.378	0.004	0.004	0.000	0.000	0.000	0.000
258	A	273	VAL	0	-0.033	-0.005	38.144	0.004	0.004	0.000	0.000	0.000	0.000
259	A	274	ALA	0	0.013	0.014	36.236	0.003	0.003	0.000	0.000	0.000	0.000
260	A	275	TRP	0	0.028	0.025	34.836	0.003	0.003	0.000	0.000	0.000	0.000
261	A	276	VAL	0	-0.009	-0.014	34.107	0.006	0.006	0.000	0.000	0.000	0.000
262	A	277	ALA	0	-0.017	0.001	32.532	0.003	0.003	0.000	0.000	0.000	0.000
263	A	278	GLY	0	0.056	0.022	30.082	0.005	0.005	0.000	0.000	0.000	0.000
264	A	279	ALA	0	-0.021	-0.001	29.671	0.010	0.010	0.000	0.000	0.000	0.000
265	A	280	ASP	-1	-0.864	-0.912	29.287	0.088	0.088	0.000	0.000	0.000	0.000
266	A	281	ALA	0	0.025	0.007	26.602	0.006	0.006	0.000	0.000	0.000	0.000
267	A	282	SER	0	-0.021	-0.031	25.196	0.015	0.015	0.000	0.000	0.000	0.000
268	A	283	ALA	0	-0.007	-0.001	25.342	0.016	0.016	0.000	0.000	0.000	0.000
269	A	284	SER	0	-0.037	-0.006	23.514	0.005	0.005	0.000	0.000	0.000	0.000
270	A	285	MET	0	0.041	0.044	20.788	-0.018	-0.018	0.000	0.000	0.000	0.000
271	A	286	LEU	0	0.008	0.006	22.262	-0.017	-0.017	0.000	0.000	0.000	0.000
272	A	287	LYS	1	0.866	0.923	25.633	-0.160	-0.160	0.000	0.000	0.000	0.000
273	A	288	SER	0	-0.002	0.011	28.431	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	289	ASN	0	0.076	0.013	30.813	0.013	0.013	0.000	0.000	0.000	0.000
275	A	290	THR	0	-0.080	-0.044	33.339	-0.005	-0.005	0.000	0.000	0.000	0.000
276	A	291	PHE	0	-0.019	-0.008	36.292	0.004	0.004	0.000	0.000	0.000	0.000
277	A	292	VAL	0	-0.014	0.018	33.102	0.004	0.004	0.000	0.000	0.000	0.000
278	A	293	LYS	1	0.936	0.959	36.255	-0.091	-0.091	0.000	0.000	0.000	0.000
279	A	294	TYR	0	-0.018	-0.024	36.915	0.004	0.004	0.000	0.000	0.000	0.000
280	A	295	ASP	-1	-0.932	-0.965	36.924	0.088	0.088	0.000	0.000	0.000	0.000
281	A	296	GLY	0	0.022	0.000	38.849	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	297	ALA	0	-0.021	0.002	41.845	-0.004	-0.004	0.000	0.000	0.000	0.000
283	A	298	ILE	0	-0.068	-0.039	43.994	0.002	0.002	0.000	0.000	0.000	0.000
284	A	299	ASP	-1	-0.835	-0.925	47.212	0.043	0.043	0.000	0.000	0.000	0.000
285	A	300	ALA	0	-0.002	0.017	46.432	0.001	0.001	0.000	0.000	0.000	0.000
286	A	301	THR	0	-0.024	0.036	47.760	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	302	PRO	0	0.000	-0.031	49.102	0.000	0.000	0.000	0.000	0.000	0.000
288	A	303	ARG	1	0.876	0.913	49.784	-0.041	-0.041	0.000	0.000	0.000	0.000
289	A	304	LEU	0	0.007	-0.001	48.414	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	305	ALA	0	-0.019	0.013	51.446	0.002	0.002	0.000	0.000	0.000	0.000
291	A	306	ASN	0	-0.002	-0.019	51.646	0.000	0.000	0.000	0.000	0.000	0.000
292	A	307	ASP	-1	-0.837	-0.918	51.747	0.029	0.029	0.000	0.000	0.000	0.000
293	A	308	GLU	-1	-0.878	-0.946	52.584	0.030	0.030	0.000	0.000	0.000	0.000
294	A	309	ALA	0	-0.026	-0.007	47.881	0.000	0.000	0.000	0.000	0.000	0.000
295	A	310	GLU	-1	-0.974	-0.988	48.027	0.032	0.032	0.000	0.000	0.000	0.000
296	A	311	GLU	-1	-0.946	-0.975	48.697	0.024	0.024	0.000	0.000	0.000	0.000
297	A	312	ALA	0	0.003	-0.008	46.848	0.000	0.000	0.000	0.000	0.000	0.000
298	A	313	LEU	0	-0.077	-0.041	42.601	0.000	0.000	0.000	0.000	0.000	0.000
299	A	314	GLN	0	-0.068	-0.016	44.320	0.001	0.001	0.000	0.000	0.000	0.000
300	A	315	ASN	0	-0.035	-0.016	46.364	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	316	GLY	0	-0.027	-0.007	42.149	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	317	GLU	-1	-0.923	-0.976	42.095	0.032	0.032	0.000	0.000	0.000	0.000
303	A	318	PHE	0	-0.054	-0.030	35.932	0.003	0.003	0.000	0.000	0.000	0.000
304	A	319	VAL	0	0.030	0.012	40.972	0.000	0.000	0.000	0.000	0.000	0.000
305	A	320	LEU	0	-0.020	-0.013	39.929	0.004	0.004	0.000	0.000	0.000	0.000
306	A	321	THR	0	0.074	0.032	43.549	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	322	PHE	0	-0.002	-0.007	45.077	0.003	0.003	0.000	0.000	0.000	0.000
308	A	323	ASP	-1	-0.795	-0.899	45.984	0.055	0.055	0.000	0.000	0.000	0.000
309	A	324	ALA	0	-0.028	-0.036	47.816	0.001	0.001	0.000	0.000	0.000	0.000
310	A	325	ARG	1	0.854	0.929	48.646	-0.050	-0.050	0.000	0.000	0.000	0.000
311	A	326	ASP	-1	-0.924	-0.962	43.675	0.072	0.072	0.000	0.000	0.000	0.000
312	A	327	LYS	1	0.841	0.932	46.453	-0.051	-0.051	0.000	0.000	0.000	0.000
313	A	328	ALA	0	0.035	0.018	42.796	0.002	0.002	0.000	0.000	0.000	0.000
314	A	329	VAL	0	-0.006	0.009	42.427	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	330	TYR	0	-0.022	-0.012	39.941	0.006	0.006	0.000	0.000	0.000	0.000
316	A	331	VAL	0	-0.004	0.011	36.684	-0.005	-0.005	0.000	0.000	0.000	0.000
317	A	332	GLU	-1	-0.877	-0.945	39.687	0.053	0.053	0.000	0.000	0.000	0.000
318	A	333	GLN	0	0.046	-0.018	38.498	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	334	ASP	-1	-0.854	-0.891	32.449	0.078	0.078	0.000	0.000	0.000	0.000
320	A	335	LEU	0	-0.046	-0.022	35.434	0.000	0.000	0.000	0.000	0.000	0.000
321	A	336	ASN	0	0.023	-0.002	34.175	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	337	SER	0	-0.026	-0.021	37.502	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	338	LEU	0	-0.080	0.011	37.353	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	339	THR	0	0.020	-0.016	40.108	0.002	0.002	0.000	0.000	0.000	0.000
325	A	340	THR	0	-0.096	-0.037	42.912	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	341	PHE	0	-0.020	-0.003	40.360	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	342	SER	0	-0.015	-0.021	41.189	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	343	LYS	1	0.916	0.964	39.765	0.010	0.010	0.000	0.000	0.000	0.000
329	A	344	GLU	-1	-0.978	-0.996	37.960	-0.005	-0.005	0.000	0.000	0.000	0.000
330	A	345	LYS	1	1.003	1.023	36.045	-0.008	-0.008	0.000	0.000	0.000	0.000
331	A	346	SER	0	0.075	0.036	36.919	0.002	0.002	0.000	0.000	0.000	0.000
332	A	347	SER	0	0.018	0.009	38.177	0.003	0.003	0.000	0.000	0.000	0.000
333	A	348	LYS	1	0.870	0.922	34.636	-0.033	-0.033	0.000	0.000	0.000	0.000
334	A	349	PHE	0	0.036	0.018	31.229	0.005	0.005	0.000	0.000	0.000	0.000
335	A	350	ARG	1	0.972	1.019	34.815	-0.035	-0.035	0.000	0.000	0.000	0.000
336	A	351	LYS	1	0.885	0.943	34.681	-0.045	-0.045	0.000	0.000	0.000	0.000
337	A	352	ASN	0	0.079	0.017	31.518	-0.003	-0.003	0.000	0.000	0.000	0.000
338	A	353	LYS	1	0.873	0.963	28.858	-0.103	-0.103	0.000	0.000	0.000	0.000
339	A	354	ILE	0	0.016	0.000	28.486	0.005	0.005	0.000	0.000	0.000	0.000
340	A	355	SER	0	0.001	0.004	28.753	-0.004	-0.004	0.000	0.000	0.000	0.000
341	A	356	ARG	1	0.816	0.880	25.674	-0.098	-0.098	0.000	0.000	0.000	0.000
342	A	357	ILE	0	-0.016	-0.013	23.534	0.006	0.006	0.000	0.000	0.000	0.000
343	A	358	LEU	0	0.004	0.010	23.644	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	359	ASP	-1	-0.841	-0.936	24.492	0.034	0.034	0.000	0.000	0.000	0.000
345	A	360	GLY	0	0.018	0.000	21.861	-0.007	-0.007	0.000	0.000	0.000	0.000
346	A	361	ILE	0	0.038	0.014	20.019	-0.006	-0.006	0.000	0.000	0.000	0.000
347	A	362	ASN	0	-0.061	-0.006	19.999	-0.018	-0.018	0.000	0.000	0.000	0.000
348	A	363	ASN	0	0.082	0.020	20.516	-0.032	-0.032	0.000	0.000	0.000	0.000
349	A	364	ASP	-1	-0.866	-0.940	15.943	0.117	0.117	0.000	0.000	0.000	0.000
350	A	365	THR	0	-0.050	-0.019	16.475	-0.034	-0.034	0.000	0.000	0.000	0.000
351	A	366	ARG	1	0.931	0.951	17.722	0.029	0.029	0.000	0.000	0.000	0.000
352	A	367	ARG	1	0.942	0.980	14.369	-0.116	-0.116	0.000	0.000	0.000	0.000
353	A	368	ASN	0	0.039	0.013	12.817	-0.009	-0.009	0.000	0.000	0.000	0.000
354	A	369	ILE	0	-0.016	-0.003	13.115	-0.094	-0.094	0.000	0.000	0.000	0.000
355	A	370	LEU	0	-0.013	-0.007	15.594	-0.047	-0.047	0.000	0.000	0.000	0.000
356	A	371	ASP	-1	-0.934	-0.961	11.435	-0.157	-0.157	0.000	0.000	0.000	0.000
357	A	372	ALA	0	0.010	-0.026	11.421	-0.087	-0.087	0.000	0.000	0.000	0.000
358	A	373	ILE	0	-0.038	-0.006	12.340	-0.058	-0.058	0.000	0.000	0.000	0.000
359	A	374	LYS	1	0.895	0.941	14.668	0.148	0.148	0.000	0.000	0.000	0.000
360	A	375	GLU	-1	-0.888	-0.923	7.533	-1.456	-1.456	0.000	0.000	0.000	0.000
361	A	376	ARG	1	0.930	0.949	8.231	1.089	1.089	0.000	0.000	0.000	0.000
362	A	377	LYS	1	0.958	0.989	12.788	0.254	0.254	0.000	0.000	0.000	0.000
363	A	378	ASP	-1	-0.933	-0.954	12.350	-0.313	-0.313	0.000	0.000	0.000	0.000
364	A	379	ALA	0	-0.083	-0.032	10.870	0.009	0.009	0.000	0.000	0.000	0.000
365	A	380	ASN	0	-0.061	-0.034	12.955	0.021	0.021	0.000	0.000	0.000	0.000
366	A	381	THR	0	-0.123	-0.068	13.863	-0.034	-0.034	0.000	0.000	0.000	0.000
367	A	382	ASP	-1	-0.847	-0.930	15.789	-0.380	-0.380	0.000	0.000	0.000	0.000
368	A	383	ILE	0	-0.025	-0.011	14.301	-0.006	-0.006	0.000	0.000	0.000	0.000
369	A	384	PRO	0	-0.006	0.014	17.729	0.038	0.038	0.000	0.000	0.000	0.000
370	A	385	ALA	0	0.037	0.011	21.290	-0.008	-0.008	0.000	0.000	0.000	0.000
371	A	386	ASP	-1	-0.848	-0.938	22.596	-0.254	-0.254	0.000	0.000	0.000	0.000
372	A	387	GLU	-1	-0.927	-0.979	23.416	-0.200	-0.200	0.000	0.000	0.000	0.000
373	A	388	ASN	0	-0.021	-0.020	19.476	0.011	0.011	0.000	0.000	0.000	0.000
374	A	389	GLY	0	0.026	0.024	18.488	-0.047	-0.047	0.000	0.000	0.000	0.000
375	A	390	VAL	0	0.010	0.004	18.338	-0.022	-0.022	0.000	0.000	0.000	0.000
376	A	391	GLN	0	0.002	0.003	17.548	0.030	0.030	0.000	0.000	0.000	0.000
377	A	392	PHE	0	-0.041	-0.002	10.752	-0.026	-0.026	0.000	0.000	0.000	0.000
378	A	393	ILE	0	0.055	0.019	14.453	-0.030	-0.030	0.000	0.000	0.000	0.000
379	A	394	LEU	0	0.001	0.005	15.824	0.023	0.023	0.000	0.000	0.000	0.000
380	A	395	SER	0	-0.053	-0.024	13.693	0.050	0.050	0.000	0.000	0.000	0.000
381	A	396	MET	0	-0.035	-0.011	9.811	-0.090	-0.090	0.000	0.000	0.000	0.000
382	A	397	GLN	0	0.044	0.003	12.630	0.088	0.088	0.000	0.000	0.000	0.000
383	A	398	THR	0	-0.016	0.004	15.499	0.070	0.070	0.000	0.000	0.000	0.000
384	A	399	ALA	0	-0.048	-0.016	10.881	0.054	0.054	0.000	0.000	0.000	0.000
385	A	400	TYR	0	-0.057	-0.036	12.968	0.083	0.083	0.000	0.000	0.000	0.000
386	A	401	LEU	0	0.026	-0.005	14.062	0.050	0.050	0.000	0.000	0.000	0.000
387	A	402	ASN	0	0.010	-0.008	15.369	0.025	0.025	0.000	0.000	0.000	0.000
388	A	403	GLU	-1	-0.911	-0.945	12.154	0.528	0.528	0.000	0.000	0.000	0.000
389	A	404	LEU	0	0.005	-0.001	15.276	0.021	0.021	0.000	0.000	0.000	0.000
390	A	405	GLN	0	-0.018	0.000	18.415	-0.015	-0.015	0.000	0.000	0.000	0.000
391	A	406	ASP	-1	-0.923	-0.950	16.526	0.203	0.203	0.000	0.000	0.000	0.000
392	A	407	SER	0	-0.145	-0.070	17.680	0.000	0.000	0.000	0.000	0.000	0.000
393	A	408	GLY	0	0.015	0.000	19.492	-0.005	-0.005	0.000	0.000	0.000	0.000
394	A	409	ALA	0	-0.044	-0.028	21.401	-0.012	-0.012	0.000	0.000	0.000	0.000
395	A	410	ILE	0	-0.054	-0.031	20.760	-0.019	-0.019	0.000	0.000	0.000	0.000
396	A	411	THR	0	0.046	0.021	23.600	0.012	0.012	0.000	0.000	0.000	0.000
397	A	412	ASN	0	-0.095	-0.045	25.940	-0.010	-0.010	0.000	0.000	0.000	0.000
398	A	413	PHE	0	-0.025	0.002	19.058	-0.012	-0.012	0.000	0.000	0.000	0.000
399	A	414	ASP	-1	-0.805	-0.931	23.471	-0.026	-0.026	0.000	0.000	0.000	0.000
400	A	415	SER	0	-0.084	-0.051	20.290	-0.009	-0.009	0.000	0.000	0.000	0.000
401	A	416	THR	0	-0.048	-0.006	21.981	-0.023	-0.023	0.000	0.000	0.000	0.000
402	A	417	ALA	0	-0.073	-0.030	25.067	-0.010	-0.010	0.000	0.000	0.000	0.000
403	A	418	ASP	-1	-0.782	-0.887	24.662	-0.002	-0.002	0.000	0.000	0.000	0.000
404	A	419	ILE	0	-0.054	-0.021	19.969	0.004	0.004	0.000	0.000	0.000	0.000
405	A	420	THR	0	-0.038	-0.008	23.402	-0.009	-0.009	0.000	0.000	0.000	0.000
406	A	421	VAL	0	0.021	0.004	19.934	0.003	0.003	0.000	0.000	0.000	0.000
407	A	422	SER	0	-0.029	-0.015	23.341	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	423	LEU	0	0.059	0.018	24.826	-0.007	-0.007	0.000	0.000	0.000	0.000
409	A	424	ASN	0	-0.034	-0.017	27.113	0.017	0.017	0.000	0.000	0.000	0.000
410	A	425	ASN	0	-0.057	-0.030	28.778	0.008	0.008	0.000	0.000	0.000	0.000
411	A	426	ASN	0	-0.077	-0.030	31.098	0.008	0.008	0.000	0.000	0.000	0.000
412	A	427	VAL	0	-0.049	-0.040	28.306	-0.004	-0.004	0.000	0.000	0.000	0.000
413	A	428	ASP	-1	-0.786	-0.875	26.822	-0.133	-0.133	0.000	0.000	0.000	0.000
414	A	429	GLY	0	0.003	-0.013	24.083	-0.003	-0.003	0.000	0.000	0.000	0.000
415	A	430	PHE	0	-0.023	-0.006	20.271	0.000	0.000	0.000	0.000	0.000	0.000
416	A	431	ILE	0	0.006	0.025	23.609	0.012	0.012	0.000	0.000	0.000	0.000
417	A	432	VAL	0	-0.010	-0.014	20.368	-0.011	-0.011	0.000	0.000	0.000	0.000
418	A	433	ASN	0	0.034	0.017	23.689	0.014	0.014	0.000	0.000	0.000	0.000
419	A	434	GLN	0	0.024	-0.020	21.038	-0.012	-0.012	0.000	0.000	0.000	0.000
420	A	435	SER	0	-0.017	-0.001	25.295	0.007	0.007	0.000	0.000	0.000	0.000
421	A	436	ILE	0	-0.003	0.006	22.868	0.003	0.003	0.000	0.000	0.000	0.000
422	A	437	GLU	-1	-0.807	-0.924	26.083	0.035	0.035	0.000	0.000	0.000	0.000
423	A	438	PRO	0	-0.054	-0.020	26.847	0.010	0.010	0.000	0.000	0.000	0.000
424	A	439	VAL	0	0.006	0.006	26.141	-0.006	-0.006	0.000	0.000	0.000	0.000
425	A	440	ASP	-1	-0.910	-0.939	28.528	0.078	0.078	0.000	0.000	0.000	0.000
426	A	441	SER	0	-0.097	-0.101	31.855	-0.003	-0.003	0.000	0.000	0.000	0.000
427	A	442	GLY	0	0.010	0.044	32.877	-0.002	-0.002	0.000	0.000	0.000	0.000
428	A	443	GLU	-1	-0.914	-0.979	33.116	0.015	0.015	0.000	0.000	0.000	0.000
429	A	444	LYS	1	0.859	0.946	27.167	-0.008	-0.008	0.000	0.000	0.000	0.000
430	A	445	PHE	0	-0.005	-0.014	29.620	-0.003	-0.003	0.000	0.000	0.000	0.000
431	A	446	TYR	0	-0.003	0.003	29.101	-0.004	-0.004	0.000	0.000	0.000	0.000
432	A	447	PHE	0	-0.001	-0.021	25.562	0.003	0.003	0.000	0.000	0.000	0.000
433	A	448	THR	0	-0.048	-0.010	26.683	-0.006	-0.006	0.000	0.000	0.000	0.000
434	A	449	THR	0	0.008	-0.002	22.538	0.011	0.011	0.000	0.000	0.000	0.000
435	A	450	GLU	-1	-0.876	-0.936	24.436	-0.103	-0.103	0.000	0.000	0.000	0.000
436	A	451	VAL	0	-0.042	-0.037	19.536	0.011	0.011	0.000	0.000	0.000	0.000
437	A	452	LYS	1	0.946	0.970	22.815	0.078	0.078	0.000	0.000	0.000	0.000
438	A	453	LEU	0	-0.004	-0.005	20.430	-0.002	-0.002	0.000	0.000	0.000	0.000
439	A	454	GLU	-1	-0.959	-0.966	21.808	-0.183	-0.183	0.000	0.000	0.000	0.000
440	A	455	HIS	0	-0.026	-0.003	20.424	0.011	0.011	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

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