FMO DATABASE

FMODB ID: 399QL

Calculation Name: 4DJK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4DJK

Chain ID: A

ChEMBL ID:

UniProt ID: P63235

Base Structure: X-ray

Registration Date: 2023-06-21

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	454
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8425768.778509
FMO2-HF: Nuclear repulsion	8254884.273558
FMO2-HF: Total energy	-170884.504951
FMO2-MP2: Total energy	-171385.239066

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:12:GLN)

Summations of interaction energy for fragment #1(A:12:GLN)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-1.982	-9.788	23.961	-8.302	-7.853	-0.014

Interaction energy analysis for fragmet #1(A:12:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.010 / q_NPA : -0.020

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	14	THR	0	0.023	0.001	3.829	-0.423	1.515	-0.019	-0.841	-1.078	0.005
4	A	15	LEU	0	0.087	0.065	5.676	-0.576	-0.576	0.000	0.000	0.000	0.000
5	A	16	LEU	0	-0.010	-0.018	9.090	-0.237	-0.237	0.000	0.000	0.000	0.000
6	A	17	GLY	0	0.027	0.006	8.273	-0.151	-0.151	0.000	0.000	0.000	0.000
7	A	18	PHE	0	0.082	0.010	8.816	-0.101	-0.101	0.000	0.000	0.000	0.000
8	A	19	PHE	0	-0.019	0.014	10.212	-0.026	-0.026	0.000	0.000	0.000	0.000
9	A	20	ALA	0	0.007	0.013	12.401	0.016	0.016	0.000	0.000	0.000	0.000
10	A	21	ILE	0	0.006	0.012	10.012	0.008	0.008	0.000	0.000	0.000	0.000
11	A	22	THR	0	-0.004	0.002	12.941	0.013	0.013	0.000	0.000	0.000	0.000
12	A	23	ALA	0	0.030	0.025	15.426	0.030	0.030	0.000	0.000	0.000	0.000
13	A	24	SER	0	-0.093	-0.032	17.635	0.023	0.023	0.000	0.000	0.000	0.000
14	A	25	MET	0	0.001	-0.002	18.514	0.004	0.004	0.000	0.000	0.000	0.000
15	A	26	VAL	0	-0.016	0.017	20.254	0.015	0.015	0.000	0.000	0.000	0.000
16	A	27	MET	0	-0.063	-0.018	22.918	0.016	0.016	0.000	0.000	0.000	0.000
17	A	28	ALA	0	0.063	0.030	26.167	-0.012	-0.012	0.000	0.000	0.000	0.000
18	A	29	VAL	0	0.037	0.005	28.825	0.002	0.002	0.000	0.000	0.000	0.000
19	A	30	TYR	0	-0.027	-0.023	29.653	0.007	0.007	0.000	0.000	0.000	0.000
20	A	31	GLU	-1	-0.857	-0.939	30.649	-0.029	-0.029	0.000	0.000	0.000	0.000
21	A	32	TYR	0	-0.051	-0.007	29.514	0.005	0.005	0.000	0.000	0.000	0.000
22	A	33	PRO	0	-0.004	0.014	34.873	0.005	0.005	0.000	0.000	0.000	0.000
23	A	34	THR	0	-0.001	-0.007	36.731	0.005	0.005	0.000	0.000	0.000	0.000
24	A	35	PHE	0	0.022	-0.001	30.732	0.003	0.003	0.000	0.000	0.000	0.000
25	A	36	ALA	0	0.067	0.032	36.599	0.005	0.005	0.000	0.000	0.000	0.000
26	A	37	THR	0	-0.037	0.006	39.573	0.002	0.002	0.000	0.000	0.000	0.000
27	A	38	SER	0	-0.011	0.034	38.551	0.000	0.000	0.000	0.000	0.000	0.000
28	A	39	GLY	0	0.042	0.033	40.673	0.002	0.002	0.000	0.000	0.000	0.000
29	A	40	PHE	0	0.020	-0.026	37.399	0.002	0.002	0.000	0.000	0.000	0.000
30	A	41	SER	0	-0.037	-0.028	38.036	0.004	0.004	0.000	0.000	0.000	0.000
31	A	42	LEU	0	-0.017	-0.013	34.174	0.000	0.000	0.000	0.000	0.000	0.000
32	A	43	VAL	0	0.017	0.001	32.395	0.002	0.002	0.000	0.000	0.000	0.000
33	A	44	PHE	0	-0.023	-0.035	32.414	0.005	0.005	0.000	0.000	0.000	0.000
34	A	45	PHE	0	0.009	0.002	32.657	0.004	0.004	0.000	0.000	0.000	0.000
35	A	46	LEU	0	0.012	0.039	28.919	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	47	LEU	0	0.004	0.018	28.222	0.005	0.005	0.000	0.000	0.000	0.000
37	A	48	LEU	0	-0.023	0.002	28.488	0.004	0.004	0.000	0.000	0.000	0.000
38	A	49	GLY	0	0.026	0.005	28.559	0.001	0.001	0.000	0.000	0.000	0.000
39	A	50	GLY	0	0.046	0.026	24.753	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	51	ILE	0	0.012	-0.021	24.011	0.007	0.007	0.000	0.000	0.000	0.000
41	A	52	LEU	0	-0.019	-0.020	25.439	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	53	TRP	0	0.013	0.007	24.661	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	54	PHE	0	-0.037	-0.002	19.156	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	55	ILE	0	-0.017	-0.028	19.620	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	56	PRO	0	-0.039	-0.012	20.169	0.000	0.000	0.000	0.000	0.000	0.000
46	A	57	VAL	0	0.047	0.013	20.847	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	58	GLY	0	-0.016	-0.003	17.939	-0.022	-0.022	0.000	0.000	0.000	0.000
48	A	59	LEU	0	-0.039	-0.024	16.504	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	60	CYS	0	-0.019	-0.005	17.349	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	61	ALA	0	0.039	0.014	18.261	-0.015	-0.015	0.000	0.000	0.000	0.000
51	A	62	ALA	0	-0.009	0.004	13.478	-0.039	-0.039	0.000	0.000	0.000	0.000
52	A	63	GLU	-1	-0.863	-0.935	14.962	0.004	0.004	0.000	0.000	0.000	0.000
53	A	64	MET	0	-0.044	-0.016	16.135	-0.009	-0.009	0.000	0.000	0.000	0.000
54	A	65	ALA	0	-0.042	-0.004	14.169	-0.019	-0.019	0.000	0.000	0.000	0.000
55	A	66	THR	0	-0.139	-0.101	11.529	-0.028	-0.028	0.000	0.000	0.000	0.000
56	A	67	VAL	0	0.065	0.074	13.509	0.042	0.042	0.000	0.000	0.000	0.000
57	A	68	ASP	-1	-0.924	-0.903	15.473	-0.156	-0.156	0.000	0.000	0.000	0.000
58	A	69	GLY	0	0.035	-0.022	16.920	0.007	0.007	0.000	0.000	0.000	0.000
59	A	70	TRP	0	0.014	0.032	12.733	-0.037	-0.037	0.000	0.000	0.000	0.000
60	A	71	GLU	-1	-0.840	-0.889	13.982	-0.356	-0.356	0.000	0.000	0.000	0.000
61	A	72	GLU	-1	-0.884	-0.960	15.134	-0.324	-0.324	0.000	0.000	0.000	0.000
62	A	73	GLY	0	0.072	0.051	18.133	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	74	GLY	0	-0.054	-0.015	18.439	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	75	VAL	0	0.102	0.034	19.395	0.007	0.007	0.000	0.000	0.000	0.000
65	A	76	PHE	0	-0.068	-0.020	21.949	0.015	0.015	0.000	0.000	0.000	0.000
66	A	77	ALA	0	0.000	0.004	19.960	0.014	0.014	0.000	0.000	0.000	0.000
67	A	78	TRP	0	0.019	-0.014	16.589	0.033	0.033	0.000	0.000	0.000	0.000
68	A	79	VAL	0	0.015	0.043	22.022	0.014	0.014	0.000	0.000	0.000	0.000
69	A	80	SER	0	-0.030	-0.031	25.345	0.012	0.012	0.000	0.000	0.000	0.000
70	A	81	ASN	0	-0.053	-0.023	22.694	0.007	0.007	0.000	0.000	0.000	0.000
71	A	82	THR	0	-0.012	-0.001	24.632	0.012	0.012	0.000	0.000	0.000	0.000
72	A	83	LEU	0	-0.050	-0.017	27.035	0.011	0.011	0.000	0.000	0.000	0.000
73	A	84	GLY	0	-0.006	0.016	29.451	0.005	0.005	0.000	0.000	0.000	0.000
74	A	85	PRO	0	-0.002	0.020	29.620	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	86	ARG	1	0.970	0.974	30.822	0.070	0.070	0.000	0.000	0.000	0.000
76	A	87	TRP	0	0.031	0.009	31.559	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	88	GLY	0	0.106	0.029	27.811	0.001	0.001	0.000	0.000	0.000	0.000
78	A	89	PHE	0	-0.017	-0.027	28.310	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	90	ALA	0	0.020	0.007	29.939	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	91	ALA	0	0.043	0.014	27.187	0.001	0.001	0.000	0.000	0.000	0.000
81	A	92	ILE	0	-0.034	-0.028	24.783	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	93	SER	0	0.022	-0.007	27.360	0.000	0.000	0.000	0.000	0.000	0.000
83	A	94	PHE	0	0.000	0.005	30.469	0.005	0.005	0.000	0.000	0.000	0.000
84	A	95	GLY	0	0.017	0.014	26.668	0.005	0.005	0.000	0.000	0.000	0.000
85	A	96	TYR	0	-0.026	-0.011	26.699	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	97	LEU	0	0.017	-0.007	29.182	0.003	0.003	0.000	0.000	0.000	0.000
87	A	98	GLN	0	0.001	-0.013	27.747	0.002	0.002	0.000	0.000	0.000	0.000
88	A	99	ILE	0	-0.036	-0.003	27.385	0.006	0.006	0.000	0.000	0.000	0.000
89	A	100	ALA	0	-0.050	-0.025	30.743	0.007	0.007	0.000	0.000	0.000	0.000
90	A	101	ILE	0	0.051	0.046	33.722	0.006	0.006	0.000	0.000	0.000	0.000
91	A	102	GLY	0	0.002	0.014	32.042	0.004	0.004	0.000	0.000	0.000	0.000
92	A	103	PHE	0	0.031	-0.020	31.347	0.001	0.001	0.000	0.000	0.000	0.000
93	A	104	ILE	0	-0.040	-0.015	34.192	0.003	0.003	0.000	0.000	0.000	0.000
94	A	105	PRO	0	0.046	0.031	34.492	0.003	0.003	0.000	0.000	0.000	0.000
95	A	106	MET	0	-0.011	0.010	31.068	0.003	0.003	0.000	0.000	0.000	0.000
96	A	107	LEU	0	0.035	0.010	35.562	0.003	0.003	0.000	0.000	0.000	0.000
97	A	108	TYR	0	-0.044	-0.061	38.536	0.003	0.003	0.000	0.000	0.000	0.000
98	A	109	PHE	0	0.061	0.023	35.682	0.004	0.004	0.000	0.000	0.000	0.000
99	A	110	VAL	0	-0.065	-0.022	37.104	0.002	0.002	0.000	0.000	0.000	0.000
100	A	111	LEU	0	-0.046	-0.030	39.318	0.003	0.003	0.000	0.000	0.000	0.000
101	A	112	GLY	0	0.056	0.032	41.843	0.003	0.003	0.000	0.000	0.000	0.000
102	A	113	ALA	0	0.011	-0.019	39.590	0.003	0.003	0.000	0.000	0.000	0.000
103	A	114	LEU	0	-0.029	-0.032	41.709	0.002	0.002	0.000	0.000	0.000	0.000
104	A	115	SER	0	-0.027	0.012	44.129	0.002	0.002	0.000	0.000	0.000	0.000
105	A	116	TYR	0	-0.047	-0.020	44.483	0.003	0.003	0.000	0.000	0.000	0.000
106	A	117	ILE	0	0.001	0.003	42.350	0.002	0.002	0.000	0.000	0.000	0.000
107	A	118	LEU	0	-0.081	-0.032	46.637	0.002	0.002	0.000	0.000	0.000	0.000
108	A	119	LYS	1	0.907	0.963	49.216	0.006	0.006	0.000	0.000	0.000	0.000
109	A	120	TRP	0	0.024	-0.010	49.559	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	121	PRO	0	0.075	0.049	49.795	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	122	ALA	0	0.017	-0.012	50.504	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	123	LEU	0	-0.033	0.011	46.266	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	124	ASN	0	-0.035	-0.054	43.926	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	125	GLU	-1	-0.876	-0.951	47.211	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	126	ASP	-1	-0.868	-0.917	50.288	-0.018	-0.018	0.000	0.000	0.000	0.000
116	A	127	PRO	0	0.007	0.067	50.142	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	128	ILE	0	0.069	0.020	50.653	0.001	0.001	0.000	0.000	0.000	0.000
118	A	129	THR	0	-0.092	-0.098	50.169	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	130	LYS	1	0.912	0.971	44.314	0.018	0.018	0.000	0.000	0.000	0.000
120	A	131	THR	0	0.030	0.012	46.043	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	132	ILE	0	-0.036	-0.011	46.096	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	133	ALA	0	0.008	0.006	46.109	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	134	ALA	0	0.006	0.008	42.135	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	135	LEU	0	0.018	-0.004	42.012	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	136	ILE	0	-0.028	-0.009	42.827	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	137	ILE	0	0.006	0.001	38.689	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	138	LEU	0	0.006	0.018	36.642	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	139	TRP	0	0.009	-0.029	38.287	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	140	ALA	0	-0.005	0.015	40.472	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	141	LEU	0	0.015	-0.020	34.328	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	142	ALA	0	0.000	0.000	35.508	-0.009	-0.009	0.000	0.000	0.000	0.000
132	A	143	LEU	0	-0.053	-0.017	36.476	-0.007	-0.007	0.000	0.000	0.000	0.000
133	A	144	THR	0	-0.054	0.007	35.073	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	145	GLN	0	0.036	0.035	30.093	-0.020	-0.020	0.000	0.000	0.000	0.000
135	A	146	PHE	0	0.000	-0.001	32.929	-0.010	-0.010	0.000	0.000	0.000	0.000
136	A	147	GLY	0	-0.014	0.010	34.710	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	148	GLY	0	-0.044	-0.033	31.221	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	149	THR	0	-0.053	-0.098	26.170	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	150	LYS	1	0.940	1.044	26.589	0.133	0.133	0.000	0.000	0.000	0.000
140	A	151	TYR	0	-0.016	-0.015	26.484	-0.013	-0.013	0.000	0.000	0.000	0.000
141	A	152	THR	0	0.020	-0.016	26.352	-0.013	-0.013	0.000	0.000	0.000	0.000
142	A	153	ALA	0	0.066	0.043	21.867	0.009	0.009	0.000	0.000	0.000	0.000
143	A	154	ARG	1	0.972	0.979	23.751	0.145	0.145	0.000	0.000	0.000	0.000
144	A	155	ILE	0	-0.005	0.007	24.964	0.015	0.015	0.000	0.000	0.000	0.000
145	A	156	ALA	0	0.092	0.020	25.376	0.014	0.014	0.000	0.000	0.000	0.000
146	A	157	LYN	0	-0.046	0.022	18.663	0.005	0.005	0.000	0.000	0.000	0.000
147	A	158	VAL	0	-0.030	-0.026	24.445	0.016	0.016	0.000	0.000	0.000	0.000
148	A	159	GLY	0	0.034	0.018	27.529	0.014	0.014	0.000	0.000	0.000	0.000
149	A	160	PHE	0	0.049	0.008	23.376	0.012	0.012	0.000	0.000	0.000	0.000
150	A	161	PHE	0	-0.055	-0.031	22.276	0.011	0.011	0.000	0.000	0.000	0.000
151	A	162	ALA	0	-0.017	-0.008	27.443	0.013	0.013	0.000	0.000	0.000	0.000
152	A	163	GLY	0	0.034	0.000	31.201	0.010	0.010	0.000	0.000	0.000	0.000
153	A	164	ILE	0	0.043	-0.014	27.407	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	165	LEU	0	-0.043	0.002	24.103	0.011	0.011	0.000	0.000	0.000	0.000
155	A	166	LEU	0	-0.006	0.002	28.575	0.012	0.012	0.000	0.000	0.000	0.000
156	A	167	PRO	0	-0.022	0.013	31.722	0.006	0.006	0.000	0.000	0.000	0.000
157	A	168	ALA	0	0.079	0.041	30.600	0.004	0.004	0.000	0.000	0.000	0.000
158	A	169	PHE	0	0.000	0.001	30.319	0.005	0.005	0.000	0.000	0.000	0.000
159	A	170	ILE	0	-0.032	-0.013	32.215	0.005	0.005	0.000	0.000	0.000	0.000
160	A	171	LEU	0	0.045	0.011	35.497	0.003	0.003	0.000	0.000	0.000	0.000
161	A	172	ILE	0	-0.057	-0.022	30.646	0.003	0.003	0.000	0.000	0.000	0.000
162	A	173	ALA	0	-0.022	-0.012	34.754	0.004	0.004	0.000	0.000	0.000	0.000
163	A	174	LEU	0	0.005	0.009	36.187	0.001	0.001	0.000	0.000	0.000	0.000
164	A	175	ALA	0	0.054	0.011	38.553	0.000	0.000	0.000	0.000	0.000	0.000
165	A	176	ALA	0	-0.046	-0.018	36.613	0.002	0.002	0.000	0.000	0.000	0.000
166	A	177	ILE	0	-0.046	-0.030	38.765	0.003	0.003	0.000	0.000	0.000	0.000
167	A	178	TYR	0	-0.027	-0.011	41.616	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	179	LEU	0	-0.043	-0.003	40.329	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	180	HIS	0	-0.063	-0.019	42.772	0.001	0.001	0.000	0.000	0.000	0.000
170	A	193	THR	0	-0.038	-0.011	35.298	0.002	0.002	0.000	0.000	0.000	0.000
171	A	194	PHE	0	0.009	0.006	38.104	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	195	PHE	0	-0.016	-0.013	38.448	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	196	PRO	0	0.059	0.033	39.403	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	197	ASP	-1	-0.851	-0.931	42.153	0.034	0.034	0.000	0.000	0.000	0.000
175	A	198	PHE	0	-0.042	-0.030	40.934	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	199	SER	0	-0.008	-0.005	46.098	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	200	LYS	1	0.906	0.953	48.588	-0.021	-0.021	0.000	0.000	0.000	0.000
178	A	201	VAL	0	0.061	0.029	47.767	0.001	0.001	0.000	0.000	0.000	0.000
179	A	202	GLY	0	0.100	0.026	45.809	0.000	0.000	0.000	0.000	0.000	0.000
180	A	203	THR	0	-0.058	-0.015	43.160	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	204	LEU	0	-0.027	-0.026	38.767	0.003	0.003	0.000	0.000	0.000	0.000
182	A	205	VAL	0	0.034	0.033	39.145	0.000	0.000	0.000	0.000	0.000	0.000
183	A	206	VAL	0	0.027	0.016	37.486	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	207	PHE	0	-0.051	-0.033	31.398	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	208	VAL	0	0.022	0.023	33.673	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	209	ALA	0	0.042	0.017	32.929	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	210	PHE	0	0.009	0.007	31.137	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	211	ILE	0	0.015	-0.001	28.549	0.000	0.000	0.000	0.000	0.000	0.000
189	A	212	LEU	0	-0.059	-0.038	28.241	-0.008	-0.008	0.000	0.000	0.000	0.000
190	A	213	SER	0	-0.058	-0.017	27.187	-0.013	-0.013	0.000	0.000	0.000	0.000
191	A	214	TYR	0	-0.047	-0.037	23.288	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	215	MET	0	-0.081	-0.019	23.277	-0.014	-0.014	0.000	0.000	0.000	0.000
193	A	216	GLY	0	0.050	0.011	22.467	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	217	VAL	0	-0.023	-0.014	17.086	-0.031	-0.031	0.000	0.000	0.000	0.000
195	A	218	GLU	-1	-0.757	-0.827	17.228	-0.168	-0.168	0.000	0.000	0.000	0.000
196	A	219	ALA	0	0.005	0.022	17.118	-0.042	-0.042	0.000	0.000	0.000	0.000
197	A	220	SER	0	-0.117	-0.098	14.005	-0.045	-0.045	0.000	0.000	0.000	0.000
198	A	221	ALA	0	-0.004	0.031	13.259	-0.020	-0.020	0.000	0.000	0.000	0.000
199	A	222	THR	0	0.056	-0.012	11.982	-0.053	-0.053	0.000	0.000	0.000	0.000
200	A	223	HIS	0	-0.061	-0.015	9.113	0.008	0.008	0.000	0.000	0.000	0.000
201	A	224	VAL	0	-0.003	-0.035	7.723	-0.172	-0.172	0.000	0.000	0.000	0.000
202	A	225	ASN	0	0.054	0.017	6.607	0.304	0.304	0.000	0.000	0.000	0.000
203	A	226	GLU	-1	-1.077	-1.009	4.469	-1.990	-1.793	-0.001	-0.014	-0.182	0.000
204	A	227	MET	0	-0.038	-0.005	3.067	-3.420	-2.598	0.123	-0.532	-0.413	-0.003
205	A	228	SER	0	0.016	0.000	1.770	3.001	-6.148	23.856	-8.880	-5.827	-0.016
206	A	229	ASN	0	-0.035	-0.033	2.925	1.087	-0.527	0.002	1.965	-0.353	0.000
207	A	230	PRO	0	0.067	0.064	5.419	-0.053	-0.053	0.000	0.000	0.000	0.000
208	A	231	GLY	0	0.014	0.004	7.860	0.027	0.027	0.000	0.000	0.000	0.000
209	A	232	ARG	1	0.908	0.946	10.735	-0.533	-0.533	0.000	0.000	0.000	0.000
210	A	233	ASP	-1	-0.789	-0.928	8.418	1.335	1.335	0.000	0.000	0.000	0.000
211	A	234	TYR	0	0.108	0.072	9.837	-0.072	-0.072	0.000	0.000	0.000	0.000
212	A	235	PRO	0	-0.066	-0.037	11.225	-0.058	-0.058	0.000	0.000	0.000	0.000
213	A	236	LEU	0	-0.004	0.002	13.223	-0.043	-0.043	0.000	0.000	0.000	0.000
214	A	237	ALA	0	0.025	0.013	11.439	-0.032	-0.032	0.000	0.000	0.000	0.000
215	A	238	MET	0	-0.021	0.003	13.576	-0.066	-0.066	0.000	0.000	0.000	0.000
216	A	239	LEU	0	-0.007	-0.004	16.353	-0.021	-0.021	0.000	0.000	0.000	0.000
217	A	240	LEU	0	-0.011	-0.008	15.568	-0.026	-0.026	0.000	0.000	0.000	0.000
218	A	241	LEU	0	0.019	-0.032	15.157	-0.029	-0.029	0.000	0.000	0.000	0.000
219	A	242	MET	0	-0.043	0.019	18.516	-0.031	-0.031	0.000	0.000	0.000	0.000
220	A	243	VAL	0	0.035	0.007	21.303	-0.010	-0.010	0.000	0.000	0.000	0.000
221	A	244	ALA	0	-0.006	-0.003	20.970	-0.014	-0.014	0.000	0.000	0.000	0.000
222	A	245	ALA	0	0.069	0.027	22.247	-0.009	-0.009	0.000	0.000	0.000	0.000
223	A	246	ILE	0	0.091	0.118	24.128	-0.012	-0.012	0.000	0.000	0.000	0.000
224	A	247	CYS	0	-0.002	0.053	25.793	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	248	LEU	0	-0.042	-0.025	24.884	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	249	SER	0	-0.094	-0.126	27.344	-0.006	-0.006	0.000	0.000	0.000	0.000
227	A	250	SER	0	-0.077	-0.130	29.141	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	251	VAL	0	0.027	0.027	30.648	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	252	GLY	0	-0.009	-0.001	32.241	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	253	GLY	0	0.016	0.017	33.713	-0.006	-0.006	0.000	0.000	0.000	0.000
231	A	254	LEU	0	0.020	-0.027	35.364	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	255	SER	0	-0.060	-0.028	36.422	0.000	0.000	0.000	0.000	0.000	0.000
233	A	256	ILE	0	0.012	0.004	37.331	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	257	ALA	0	-0.020	-0.027	39.443	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	258	MET	0	-0.086	-0.030	41.233	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	259	VAL	0	-0.031	-0.010	42.819	0.002	0.002	0.000	0.000	0.000	0.000
237	A	260	ILE	0	-0.027	-0.008	44.239	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	261	PRO	0	-0.002	0.009	45.390	0.001	0.001	0.000	0.000	0.000	0.000
239	A	262	GLY	0	0.062	0.044	45.238	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	263	ASN	0	-0.133	-0.070	45.920	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	264	GLU	-1	-0.844	-0.949	48.450	0.013	0.013	0.000	0.000	0.000	0.000
242	A	265	ILE	0	-0.011	0.028	41.849	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	266	ASN	0	0.009	-0.007	44.746	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	267	LEU	0	-0.015	-0.018	40.433	0.001	0.001	0.000	0.000	0.000	0.000
245	A	268	SER	0	-0.011	0.000	39.777	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	269	ALA	0	0.003	-0.009	40.346	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	270	GLY	0	0.074	0.063	40.704	0.000	0.000	0.000	0.000	0.000	0.000
248	A	271	VAL	0	0.040	0.002	36.476	0.003	0.003	0.000	0.000	0.000	0.000
249	A	272	MET	0	-0.016	0.007	39.538	0.004	0.004	0.000	0.000	0.000	0.000
250	A	273	GLN	0	0.003	0.002	41.815	0.002	0.002	0.000	0.000	0.000	0.000
251	A	274	THR	0	0.072	0.032	40.092	0.003	0.003	0.000	0.000	0.000	0.000
252	A	275	PHE	0	-0.047	-0.020	37.216	0.002	0.002	0.000	0.000	0.000	0.000
253	A	276	THR	0	-0.013	-0.013	42.766	0.001	0.001	0.000	0.000	0.000	0.000
254	A	277	VAL	0	0.002	-0.002	46.003	0.001	0.001	0.000	0.000	0.000	0.000
255	A	278	LEU	0	-0.002	0.010	40.944	0.002	0.002	0.000	0.000	0.000	0.000
256	A	279	MET	0	-0.083	-0.031	43.004	0.003	0.003	0.000	0.000	0.000	0.000
257	A	280	SER	0	-0.028	-0.030	46.410	0.001	0.001	0.000	0.000	0.000	0.000
258	A	281	HIS	0	-0.083	-0.043	47.238	0.003	0.003	0.000	0.000	0.000	0.000
259	A	282	VAL	0	0.004	0.012	46.318	0.002	0.002	0.000	0.000	0.000	0.000
260	A	283	ALA	0	0.019	-0.018	47.527	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	284	PRO	0	0.012	0.024	49.431	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	285	GLU	-1	-0.940	-0.947	52.202	0.009	0.009	0.000	0.000	0.000	0.000
263	A	286	ILE	0	0.045	-0.027	46.437	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	287	GLU	-1	-0.811	-0.866	47.560	0.015	0.015	0.000	0.000	0.000	0.000
265	A	288	TRP	0	-0.109	-0.040	47.904	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	289	THR	0	0.000	-0.014	42.985	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	290	VAL	0	0.058	0.035	43.229	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	291	ARG	1	0.968	0.986	43.164	0.004	0.004	0.000	0.000	0.000	0.000
269	A	292	VAL	0	0.023	0.008	41.055	-0.004	-0.004	0.000	0.000	0.000	0.000
270	A	293	ILE	0	0.009	-0.017	38.109	-0.004	-0.004	0.000	0.000	0.000	0.000
271	A	294	SER	0	0.004	-0.005	38.607	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	295	ALA	0	-0.010	-0.013	39.345	-0.005	-0.005	0.000	0.000	0.000	0.000
273	A	296	LEU	0	-0.027	-0.002	35.219	-0.006	-0.006	0.000	0.000	0.000	0.000
274	A	297	LEU	0	0.031	0.019	34.181	-0.006	-0.006	0.000	0.000	0.000	0.000
275	A	298	LEU	0	-0.016	-0.003	35.078	-0.006	-0.006	0.000	0.000	0.000	0.000
276	A	299	LEU	0	-0.031	-0.001	33.022	-0.007	-0.007	0.000	0.000	0.000	0.000
277	A	300	GLY	0	0.049	0.020	31.321	-0.009	-0.009	0.000	0.000	0.000	0.000
278	A	301	VAL	0	0.026	0.011	31.079	-0.011	-0.011	0.000	0.000	0.000	0.000
279	A	302	LEU	0	-0.048	-0.018	32.478	-0.009	-0.009	0.000	0.000	0.000	0.000
280	A	303	ALA	0	-0.044	-0.011	29.446	-0.010	-0.010	0.000	0.000	0.000	0.000
281	A	304	GLU	-1	-0.857	-0.941	26.396	-0.105	-0.105	0.000	0.000	0.000	0.000
282	A	305	ILE	0	0.053	0.059	28.818	-0.014	-0.014	0.000	0.000	0.000	0.000
283	A	306	ALA	0	0.008	-0.002	30.521	-0.006	-0.006	0.000	0.000	0.000	0.000
284	A	307	SER	0	-0.103	-0.095	25.574	-0.013	-0.013	0.000	0.000	0.000	0.000
285	A	308	TRP	0	0.004	-0.024	26.298	-0.013	-0.013	0.000	0.000	0.000	0.000
286	A	309	ILE	0	-0.073	-0.021	28.549	0.001	0.001	0.000	0.000	0.000	0.000
287	A	310	VAL	0	-0.036	-0.037	26.691	0.000	0.000	0.000	0.000	0.000	0.000
288	A	311	GLY	0	-0.015	0.009	24.685	-0.007	-0.007	0.000	0.000	0.000	0.000
289	A	312	PRO	0	0.117	0.054	24.663	-0.013	-0.013	0.000	0.000	0.000	0.000
290	A	313	SER	0	-0.030	-0.021	25.905	-0.005	-0.005	0.000	0.000	0.000	0.000
291	A	314	ARG	1	0.880	0.985	23.674	0.231	0.231	0.000	0.000	0.000	0.000
292	A	315	GLY	0	0.023	0.018	22.720	-0.012	-0.012	0.000	0.000	0.000	0.000
293	A	316	MET	0	-0.041	-0.001	23.594	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	317	TYR	0	0.032	0.012	25.944	0.018	0.018	0.000	0.000	0.000	0.000
295	A	318	VAL	0	-0.001	0.002	22.923	0.008	0.008	0.000	0.000	0.000	0.000
296	A	319	THR	0	-0.006	-0.007	25.450	0.002	0.002	0.000	0.000	0.000	0.000
297	A	320	ALA	0	0.022	0.011	28.799	0.007	0.007	0.000	0.000	0.000	0.000
298	A	321	GLN	0	-0.012	-0.014	26.152	0.015	0.015	0.000	0.000	0.000	0.000
299	A	322	LYS	1	0.868	0.920	22.731	0.243	0.243	0.000	0.000	0.000	0.000
300	A	323	ASN	0	-0.083	-0.048	29.072	0.012	0.012	0.000	0.000	0.000	0.000
301	A	324	LEU	0	0.027	0.037	32.219	0.008	0.008	0.000	0.000	0.000	0.000
302	A	325	LEU	0	-0.018	-0.007	30.124	0.007	0.007	0.000	0.000	0.000	0.000
303	A	326	PRO	0	-0.010	0.017	32.107	0.008	0.008	0.000	0.000	0.000	0.000
304	A	327	ALA	0	0.086	0.041	35.166	-0.004	-0.004	0.000	0.000	0.000	0.000
305	A	328	ALA	0	-0.008	-0.011	37.844	0.001	0.001	0.000	0.000	0.000	0.000
306	A	329	PHE	0	-0.026	0.011	34.723	0.000	0.000	0.000	0.000	0.000	0.000
307	A	330	ALA	0	-0.026	-0.044	32.881	-0.009	-0.009	0.000	0.000	0.000	0.000
308	A	331	LYS	1	0.924	0.965	34.093	0.108	0.108	0.000	0.000	0.000	0.000
309	A	332	MET	0	-0.029	-0.007	26.471	0.004	0.004	0.000	0.000	0.000	0.000
310	A	333	ASN	0	0.040	0.055	32.261	-0.005	-0.005	0.000	0.000	0.000	0.000
311	A	334	LYS	1	0.927	0.965	31.156	0.157	0.157	0.000	0.000	0.000	0.000
312	A	335	ASN	0	0.035	-0.017	29.773	0.011	0.011	0.000	0.000	0.000	0.000
313	A	336	GLY	0	-0.076	-0.044	27.573	-0.012	-0.012	0.000	0.000	0.000	0.000
314	A	337	VAL	0	0.098	-0.017	28.564	-0.012	-0.012	0.000	0.000	0.000	0.000
315	A	338	PRO	0	-0.002	0.028	28.197	0.006	0.006	0.000	0.000	0.000	0.000
316	A	339	VAL	0	0.055	0.019	31.286	0.004	0.004	0.000	0.000	0.000	0.000
317	A	340	THR	0	0.050	0.038	34.799	0.002	0.002	0.000	0.000	0.000	0.000
318	A	341	LEU	0	0.032	0.022	30.348	0.006	0.006	0.000	0.000	0.000	0.000
319	A	342	VAL	0	0.045	0.037	31.699	0.003	0.003	0.000	0.000	0.000	0.000
320	A	343	ILE	0	0.040	0.003	34.018	0.006	0.006	0.000	0.000	0.000	0.000
321	A	344	SER	0	-0.056	-0.026	36.953	0.006	0.006	0.000	0.000	0.000	0.000
322	A	345	GLN	0	0.077	0.045	31.213	0.003	0.003	0.000	0.000	0.000	0.000
323	A	346	LEU	0	-0.010	-0.018	35.586	0.005	0.005	0.000	0.000	0.000	0.000
324	A	347	VAL	0	-0.002	0.010	38.166	0.005	0.005	0.000	0.000	0.000	0.000
325	A	348	ILE	0	0.015	0.013	36.371	0.005	0.005	0.000	0.000	0.000	0.000
326	A	349	THR	0	-0.014	-0.014	36.688	0.006	0.006	0.000	0.000	0.000	0.000
327	A	350	SER	0	-0.040	-0.034	38.708	0.005	0.005	0.000	0.000	0.000	0.000
328	A	351	ILE	0	-0.029	-0.011	42.031	0.004	0.004	0.000	0.000	0.000	0.000
329	A	352	ALA	0	-0.007	0.003	40.112	0.004	0.004	0.000	0.000	0.000	0.000
330	A	353	LEU	0	-0.022	-0.004	40.763	0.004	0.004	0.000	0.000	0.000	0.000
331	A	354	ILE	0	-0.018	-0.015	43.107	0.004	0.004	0.000	0.000	0.000	0.000
332	A	355	ILE	0	-0.020	-0.015	45.825	0.003	0.003	0.000	0.000	0.000	0.000
333	A	356	LEU	0	-0.004	0.012	41.529	0.003	0.003	0.000	0.000	0.000	0.000
334	A	357	THR	0	-0.021	0.029	44.749	0.003	0.003	0.000	0.000	0.000	0.000
335	A	358	ASN	0	-0.009	-0.007	46.844	0.004	0.004	0.000	0.000	0.000	0.000
336	A	359	THR	0	0.019	0.000	49.467	0.000	0.000	0.000	0.000	0.000	0.000
337	A	360	GLY	0	0.013	0.008	49.631	0.000	0.000	0.000	0.000	0.000	0.000
338	A	361	GLY	0	-0.012	0.013	50.836	0.000	0.000	0.000	0.000	0.000	0.000
339	A	362	GLY	0	0.079	0.004	49.617	0.000	0.000	0.000	0.000	0.000	0.000
340	A	363	ASN	0	-0.027	-0.005	46.440	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	364	ASN	0	0.087	0.046	44.873	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	365	MET	0	-0.008	0.009	44.088	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	366	SER	0	-0.028	-0.024	44.237	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	367	PHE	0	-0.028	-0.019	36.757	-0.003	-0.003	0.000	0.000	0.000	0.000
345	A	368	LEU	0	0.018	0.010	39.074	-0.003	-0.003	0.000	0.000	0.000	0.000
346	A	369	ILE	0	0.049	0.016	39.617	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	370	ALA	0	-0.019	-0.008	39.193	-0.003	-0.003	0.000	0.000	0.000	0.000
348	A	371	LEU	0	-0.014	-0.007	34.708	-0.005	-0.005	0.000	0.000	0.000	0.000
349	A	372	ALA	0	0.036	0.014	35.535	-0.004	-0.004	0.000	0.000	0.000	0.000
350	A	373	LEU	0	0.020	0.002	36.608	-0.002	-0.002	0.000	0.000	0.000	0.000
351	A	374	THR	0	-0.022	-0.005	32.173	-0.008	-0.008	0.000	0.000	0.000	0.000
352	A	375	VAL	0	-0.006	-0.012	32.262	-0.006	-0.006	0.000	0.000	0.000	0.000
353	A	376	VAL	0	0.019	0.015	32.610	-0.003	-0.003	0.000	0.000	0.000	0.000
354	A	377	ILE	0	0.019	0.003	32.682	-0.004	-0.004	0.000	0.000	0.000	0.000
355	A	378	TYR	0	-0.018	-0.053	24.116	-0.005	-0.005	0.000	0.000	0.000	0.000
356	A	379	LEU	0	-0.005	0.008	29.515	-0.004	-0.004	0.000	0.000	0.000	0.000
357	A	380	CYS	0	-0.021	0.010	30.888	0.002	0.002	0.000	0.000	0.000	0.000
358	A	381	ALA	0	-0.002	-0.006	27.392	0.001	0.001	0.000	0.000	0.000	0.000
359	A	382	TYR	0	-0.029	-0.051	23.664	0.002	0.002	0.000	0.000	0.000	0.000
360	A	383	PHE	0	-0.019	0.006	27.433	0.005	0.005	0.000	0.000	0.000	0.000
361	A	384	MET	0	-0.041	-0.022	28.783	0.001	0.001	0.000	0.000	0.000	0.000
362	A	385	LEU	0	-0.016	0.010	21.427	-0.003	-0.003	0.000	0.000	0.000	0.000
363	A	386	PHE	0	0.049	0.009	24.122	0.002	0.002	0.000	0.000	0.000	0.000
364	A	387	ILE	0	-0.015	-0.013	26.570	0.006	0.006	0.000	0.000	0.000	0.000
365	A	388	GLY	0	0.034	-0.011	26.672	0.003	0.003	0.000	0.000	0.000	0.000
366	A	389	TYR	0	-0.010	-0.026	20.310	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	390	ILE	0	-0.036	-0.020	24.505	0.007	0.007	0.000	0.000	0.000	0.000
368	A	391	VAL	0	-0.029	-0.019	27.369	0.004	0.004	0.000	0.000	0.000	0.000
369	A	392	LEU	0	0.013	0.022	20.601	0.002	0.002	0.000	0.000	0.000	0.000
370	A	393	VAL	0	-0.034	-0.014	23.751	0.004	0.004	0.000	0.000	0.000	0.000
371	A	394	LEU	0	-0.057	-0.049	25.074	0.001	0.001	0.000	0.000	0.000	0.000
372	A	395	LYS	1	0.903	0.950	28.601	0.049	0.049	0.000	0.000	0.000	0.000
373	A	396	HIS	0	-0.001	0.018	24.722	-0.008	-0.008	0.000	0.000	0.000	0.000
374	A	397	PRO	0	-0.036	-0.005	24.124	0.000	0.000	0.000	0.000	0.000	0.000
375	A	398	ASP	-1	-0.886	-0.950	23.906	-0.060	-0.060	0.000	0.000	0.000	0.000
376	A	399	LEU	0	-0.002	-0.024	19.114	-0.012	-0.012	0.000	0.000	0.000	0.000
377	A	400	LYS	1	0.841	0.911	17.987	0.113	0.113	0.000	0.000	0.000	0.000
378	A	401	ARG	1	0.952	0.958	15.277	0.043	0.043	0.000	0.000	0.000	0.000
379	A	402	THR	0	-0.019	-0.013	8.891	0.006	0.006	0.000	0.000	0.000	0.000
380	A	403	PHE	0	-0.022	-0.012	10.423	0.107	0.107	0.000	0.000	0.000	0.000
381	A	404	ASN	0	0.069	0.016	12.443	-0.069	-0.069	0.000	0.000	0.000	0.000
382	A	405	ILE	0	-0.009	0.017	15.640	0.061	0.061	0.000	0.000	0.000	0.000
383	A	406	PRO	0	-0.022	-0.044	16.726	-0.007	-0.007	0.000	0.000	0.000	0.000
384	A	407	GLY	0	0.047	0.034	19.199	-0.020	-0.020	0.000	0.000	0.000	0.000
385	A	408	GLY	0	-0.002	0.016	21.649	-0.017	-0.017	0.000	0.000	0.000	0.000
386	A	409	LYS	1	0.930	0.940	22.667	-0.021	-0.021	0.000	0.000	0.000	0.000
387	A	410	GLY	0	0.040	0.031	25.080	-0.008	-0.008	0.000	0.000	0.000	0.000
388	A	411	VAL	0	0.008	-0.016	22.883	-0.005	-0.005	0.000	0.000	0.000	0.000
389	A	412	LYN	0	0.001	0.049	20.730	-0.011	-0.011	0.000	0.000	0.000	0.000
390	A	413	LEU	0	0.053	0.021	23.594	-0.009	-0.009	0.000	0.000	0.000	0.000
391	A	414	VAL	0	-0.025	0.010	27.020	-0.002	-0.002	0.000	0.000	0.000	0.000
392	A	415	VAL	0	0.037	0.004	22.502	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	416	ALA	0	0.022	0.017	24.796	-0.007	-0.007	0.000	0.000	0.000	0.000
394	A	417	ILE	0	-0.067	-0.033	26.004	-0.008	-0.008	0.000	0.000	0.000	0.000
395	A	418	VAL	0	0.009	0.010	27.953	-0.003	-0.003	0.000	0.000	0.000	0.000
396	A	419	GLY	0	0.055	0.025	26.673	-0.002	-0.002	0.000	0.000	0.000	0.000
397	A	420	LEU	0	-0.040	-0.005	27.591	-0.006	-0.006	0.000	0.000	0.000	0.000
398	A	421	LEU	0	0.019	0.004	30.095	-0.004	-0.004	0.000	0.000	0.000	0.000
399	A	422	THR	0	0.021	0.004	29.201	-0.006	-0.006	0.000	0.000	0.000	0.000
400	A	423	SER	0	-0.004	-0.011	29.190	-0.006	-0.006	0.000	0.000	0.000	0.000
401	A	424	ILE	0	0.014	-0.001	31.471	-0.004	-0.004	0.000	0.000	0.000	0.000
402	A	425	MET	0	-0.043	-0.008	34.855	0.001	0.001	0.000	0.000	0.000	0.000
403	A	426	ALA	0	0.061	0.014	33.036	-0.002	-0.002	0.000	0.000	0.000	0.000
404	A	427	PHE	0	-0.033	0.016	35.058	-0.003	-0.003	0.000	0.000	0.000	0.000
405	A	428	ILE	0	0.007	0.010	36.627	-0.002	-0.002	0.000	0.000	0.000	0.000
406	A	429	VAL	0	0.049	0.021	38.294	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	430	SER	0	0.002	-0.033	36.902	0.000	0.000	0.000	0.000	0.000	0.000
408	A	431	PHE	0	-0.106	-0.062	39.471	-0.003	-0.003	0.000	0.000	0.000	0.000
409	A	432	LEU	0	-0.083	-0.033	42.975	0.000	0.000	0.000	0.000	0.000	0.000
410	A	433	PRO	0	-0.020	0.006	44.560	0.002	0.002	0.000	0.000	0.000	0.000
411	A	434	PRO	0	0.002	-0.002	45.035	0.001	0.001	0.000	0.000	0.000	0.000
412	A	435	ASP	-1	-0.913	-0.937	48.239	0.005	0.005	0.000	0.000	0.000	0.000
413	A	436	ASN	0	-0.035	-0.048	50.274	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	437	ILE	0	-0.024	0.031	44.456	0.002	0.002	0.000	0.000	0.000	0.000
415	A	438	GLN	0	-0.013	-0.026	44.833	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	439	GLY	0	0.024	0.032	48.343	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	440	ASP	-1	-0.891	-0.873	49.184	-0.007	-0.007	0.000	0.000	0.000	0.000
418	A	441	SER	0	0.006	-0.108	50.455	0.000	0.000	0.000	0.000	0.000	0.000
419	A	442	THR	0	0.006	-0.016	51.574	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	443	ASP	-1	-0.858	-0.900	49.998	-0.005	-0.005	0.000	0.000	0.000	0.000
421	A	444	MET	0	-0.044	-0.005	51.367	0.000	0.000	0.000	0.000	0.000	0.000
422	A	445	TYR	0	0.033	-0.010	42.092	-0.003	-0.003	0.000	0.000	0.000	0.000
423	A	446	VAL	0	0.026	0.013	45.954	-0.003	-0.003	0.000	0.000	0.000	0.000
424	A	447	GLU	-1	-0.918	-0.948	47.344	-0.016	-0.016	0.000	0.000	0.000	0.000
425	A	448	LEU	0	0.021	0.007	45.956	-0.003	-0.003	0.000	0.000	0.000	0.000
426	A	449	LEU	0	-0.007	0.003	40.238	-0.004	-0.004	0.000	0.000	0.000	0.000
427	A	450	VAL	0	0.001	0.001	43.100	-0.004	-0.004	0.000	0.000	0.000	0.000
428	A	451	VAL	0	0.000	0.000	44.430	-0.003	-0.003	0.000	0.000	0.000	0.000
429	A	452	SER	0	-0.014	-0.004	42.348	-0.004	-0.004	0.000	0.000	0.000	0.000
430	A	453	PHE	0	0.019	-0.010	36.818	-0.004	-0.004	0.000	0.000	0.000	0.000
431	A	454	LEU	0	0.001	0.005	40.325	-0.003	-0.003	0.000	0.000	0.000	0.000
432	A	455	VAL	0	-0.026	-0.007	42.117	-0.004	-0.004	0.000	0.000	0.000	0.000
433	A	456	VAL	0	0.003	-0.009	36.843	-0.004	-0.004	0.000	0.000	0.000	0.000
434	A	457	LEU	0	-0.020	0.002	36.653	-0.005	-0.005	0.000	0.000	0.000	0.000
435	A	458	ALA	0	0.004	-0.005	38.474	-0.003	-0.003	0.000	0.000	0.000	0.000
436	A	459	LEU	0	-0.017	-0.021	37.739	-0.003	-0.003	0.000	0.000	0.000	0.000
437	A	460	PRO	0	-0.018	0.004	33.932	-0.003	-0.003	0.000	0.000	0.000	0.000
438	A	461	PHE	0	-0.020	-0.024	35.396	-0.005	-0.005	0.000	0.000	0.000	0.000
439	A	462	ILE	0	-0.040	-0.012	38.137	0.000	0.000	0.000	0.000	0.000	0.000
440	A	463	LEU	0	-0.019	-0.009	36.278	0.000	0.000	0.000	0.000	0.000	0.000
441	A	464	TYR	0	0.034	0.014	33.270	0.001	0.001	0.000	0.000	0.000	0.000
442	A	465	ALA	0	-0.064	-0.023	37.220	-0.001	-0.001	0.000	0.000	0.000	0.000
443	A	466	VAL	0	-0.034	0.004	39.339	0.000	0.000	0.000	0.000	0.000	0.000
444	A	491	HIS	0	0.054	0.003	16.486	-0.009	-0.009	0.000	0.000	0.000	0.000
445	A	492	PHE	0	-0.020	0.000	11.288	0.065	0.065	0.000	0.000	0.000	0.000
446	A	493	PHE	0	0.027	-0.007	16.876	0.033	0.033	0.000	0.000	0.000	0.000
447	A	494	LEU	0	-0.045	0.002	20.120	0.028	0.028	0.000	0.000	0.000	0.000
448	A	495	HIS	0	0.107	0.044	20.561	-0.041	-0.041	0.000	0.000	0.000	0.000
449	A	496	PRO	0	0.024	-0.007	18.552	-0.026	-0.026	0.000	0.000	0.000	0.000
450	A	497	ARG	1	0.917	0.977	20.237	0.066	0.066	0.000	0.000	0.000	0.000
451	A	498	ALA	0	-0.043	-0.027	22.508	0.002	0.002	0.000	0.000	0.000	0.000
452	A	499	ARG	1	0.813	0.905	15.290	0.312	0.312	0.000	0.000	0.000	0.000
453	A	500	SER	0	-0.020	-0.039	18.679	0.023	0.023	0.000	0.000	0.000	0.000
454	A	501	PRO	0	0.002	0.042	14.915	0.018	0.018	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:GLN)