FMO DATABASE

FMODB ID: V5N11

Calculation Name: 3TQI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3TQI

Chain ID: A

ChEMBL ID:

UniProt ID: Q83BZ6

Base Structure: X-ray

Registration Date: 2023-06-22

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	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	469
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8600512.884788
FMO2-HF: Nuclear repulsion	8415905.952529
FMO2-HF: Total energy	-184606.932259
FMO2-MP2: Total energy	-185146.352173

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:5:ILE)

Summations of interaction energy for fragment #1(A:5:ILE)

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.
-16.829	-6.016	8.91	-6.808	-12.915	-0.035

Interaction energy analysis for fragmet #1(A:5:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.052 / q_NPA : 0.035

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	7	GLN	0	0.001	0.018	3.283	-2.649	1.233	0.041	-1.975	-1.947	0.009
4	A	8	HIS	0	0.013	0.021	4.885	0.321	0.321	0.000	0.000	0.000	0.000
5	A	9	ARG	1	0.795	0.883	6.081	0.888	0.888	0.000	0.000	0.000	0.000
6	A	10	ILE	0	0.015	0.017	8.481	-0.044	-0.044	0.000	0.000	0.000	0.000
7	A	11	LEU	0	-0.001	0.003	11.755	-0.036	-0.036	0.000	0.000	0.000	0.000
8	A	12	ILE	0	-0.033	-0.014	14.432	0.032	0.032	0.000	0.000	0.000	0.000
9	A	13	LEU	0	0.068	0.040	17.078	-0.021	-0.021	0.000	0.000	0.000	0.000
10	A	14	ASP	-1	-0.803	-0.914	20.509	-0.043	-0.043	0.000	0.000	0.000	0.000
11	A	15	PHE	0	0.019	-0.002	22.447	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	16	GLY	0	-0.010	-0.007	25.470	0.004	0.004	0.000	0.000	0.000	0.000
13	A	17	SER	0	-0.029	0.023	24.771	0.004	0.004	0.000	0.000	0.000	0.000
14	A	18	GLN	0	0.036	-0.005	24.557	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	19	TYR	0	-0.015	-0.007	22.817	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	20	ALA	0	0.112	0.068	20.984	0.010	0.010	0.000	0.000	0.000	0.000
17	A	21	GLN	0	0.025	0.005	18.146	0.012	0.012	0.000	0.000	0.000	0.000
18	A	22	LEU	0	-0.124	-0.060	18.136	0.000	0.000	0.000	0.000	0.000	0.000
19	A	23	ILE	0	0.033	0.023	16.709	0.016	0.016	0.000	0.000	0.000	0.000
20	A	24	ALA	0	0.062	0.027	13.797	0.023	0.023	0.000	0.000	0.000	0.000
21	A	25	ARG	1	0.846	0.904	12.807	0.052	0.052	0.000	0.000	0.000	0.000
22	A	26	ARG	1	0.817	0.899	13.150	-0.049	-0.049	0.000	0.000	0.000	0.000
23	A	27	VAL	0	0.033	0.014	10.330	0.030	0.030	0.000	0.000	0.000	0.000
24	A	28	ARG	1	0.734	0.822	7.904	0.169	0.169	0.000	0.000	0.000	0.000
25	A	29	GLU	-1	-0.958	-0.959	8.870	0.129	0.129	0.000	0.000	0.000	0.000
26	A	30	ILE	0	-0.035	-0.012	11.486	0.019	0.019	0.000	0.000	0.000	0.000
27	A	31	GLY	0	0.031	0.031	7.449	0.057	0.057	0.000	0.000	0.000	0.000
28	A	32	VAL	0	-0.008	-0.015	6.361	0.281	0.281	0.000	0.000	0.000	0.000
29	A	33	TYR	0	-0.049	-0.048	4.311	-0.283	-0.122	-0.001	-0.015	-0.145	0.000
30	A	34	CYS	0	-0.034	0.000	6.327	-0.081	-0.081	0.000	0.000	0.000	0.000
31	A	35	GLU	-1	-0.789	-0.871	9.857	-0.490	-0.490	0.000	0.000	0.000	0.000
32	A	36	LEU	0	-0.057	-0.032	12.600	0.039	0.039	0.000	0.000	0.000	0.000
33	A	37	MET	0	0.012	0.021	14.497	-0.015	-0.015	0.000	0.000	0.000	0.000
34	A	38	PRO	0	0.014	0.022	18.901	0.021	0.021	0.000	0.000	0.000	0.000
35	A	39	CYS	0	-0.075	-0.057	22.717	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	40	ASP	-1	-0.922	-0.961	24.548	-0.094	-0.094	0.000	0.000	0.000	0.000
37	A	41	ILE	0	-0.053	-0.016	19.512	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	42	ASP	-1	-0.890	-0.945	23.358	-0.131	-0.131	0.000	0.000	0.000	0.000
39	A	43	GLU	-1	-0.896	-0.926	22.466	-0.092	-0.092	0.000	0.000	0.000	0.000
40	A	44	GLU	-1	-0.993	-0.990	21.427	-0.164	-0.164	0.000	0.000	0.000	0.000
41	A	45	THR	0	0.019	0.008	17.785	-0.019	-0.019	0.000	0.000	0.000	0.000
42	A	46	ILE	0	-0.001	-0.004	17.534	0.025	0.025	0.000	0.000	0.000	0.000
43	A	47	ARG	1	0.801	0.859	17.216	0.110	0.110	0.000	0.000	0.000	0.000
44	A	48	ASP	-1	-0.826	-0.912	16.345	-0.261	-0.261	0.000	0.000	0.000	0.000
45	A	49	PHE	0	-0.023	-0.007	10.448	-0.070	-0.070	0.000	0.000	0.000	0.000
46	A	50	ASN	0	-0.052	-0.013	12.535	-0.018	-0.018	0.000	0.000	0.000	0.000
47	A	51	PRO	0	-0.031	0.002	12.299	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	52	HIS	0	0.037	0.002	9.415	-0.049	-0.049	0.000	0.000	0.000	0.000
49	A	53	GLY	0	-0.009	-0.016	13.511	0.023	0.023	0.000	0.000	0.000	0.000
50	A	54	ILE	0	0.010	0.011	15.079	-0.012	-0.012	0.000	0.000	0.000	0.000
51	A	55	ILE	0	-0.015	-0.011	16.172	0.017	0.017	0.000	0.000	0.000	0.000
52	A	56	LEU	0	0.003	0.014	19.193	-0.019	-0.019	0.000	0.000	0.000	0.000
53	A	57	SER	0	-0.014	-0.041	21.202	0.009	0.009	0.000	0.000	0.000	0.000
54	A	58	GLY	0	-0.005	-0.023	23.142	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	59	GLY	0	0.106	0.049	26.017	0.005	0.005	0.000	0.000	0.000	0.000
56	A	60	PRO	0	0.002	0.014	28.902	0.001	0.001	0.000	0.000	0.000	0.000
57	A	61	GLU	-1	-0.874	-0.928	30.781	-0.015	-0.015	0.000	0.000	0.000	0.000
58	A	71	ALA	0	-0.024	-0.018	29.209	0.003	0.003	0.000	0.000	0.000	0.000
59	A	72	PRO	0	-0.004	-0.010	24.646	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	73	ALA	0	0.019	0.008	25.852	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	74	PHE	0	0.046	0.024	21.545	0.005	0.005	0.000	0.000	0.000	0.000
62	A	75	ILE	0	-0.040	-0.021	22.147	0.002	0.002	0.000	0.000	0.000	0.000
63	A	76	PHE	0	-0.016	-0.017	23.264	0.011	0.011	0.000	0.000	0.000	0.000
64	A	77	GLU	-1	-0.882	-0.953	25.933	-0.024	-0.024	0.000	0.000	0.000	0.000
65	A	78	ILE	0	-0.025	0.004	18.889	0.002	0.002	0.000	0.000	0.000	0.000
66	A	79	GLY	0	0.020	0.010	21.836	0.009	0.009	0.000	0.000	0.000	0.000
67	A	80	CYS	0	-0.058	-0.019	17.555	0.016	0.016	0.000	0.000	0.000	0.000
68	A	81	PRO	0	0.000	-0.011	17.729	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	82	VAL	0	0.014	0.007	19.429	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	83	LEU	0	0.001	0.003	20.069	0.007	0.007	0.000	0.000	0.000	0.000
71	A	84	GLY	0	0.022	0.014	22.115	-0.009	-0.009	0.000	0.000	0.000	0.000
72	A	85	ILE	0	-0.029	-0.025	21.742	0.007	0.007	0.000	0.000	0.000	0.000
73	A	86	CYS	0	-0.055	-0.019	25.711	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	87	TYR	0	0.066	0.040	28.710	0.001	0.001	0.000	0.000	0.000	0.000
75	A	88	GLY	0	0.039	0.024	25.830	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	89	MET	0	-0.069	-0.018	26.826	0.002	0.002	0.000	0.000	0.000	0.000
77	A	90	GLN	0	-0.012	-0.017	28.741	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	91	THR	0	-0.038	-0.022	28.527	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	92	MET	0	-0.022	0.005	26.903	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	93	ALA	0	0.001	-0.002	29.022	0.001	0.001	0.000	0.000	0.000	0.000
81	A	94	TYR	0	-0.010	-0.009	32.561	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	95	GLN	0	-0.011	-0.013	29.901	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	96	LEU	0	-0.019	0.007	28.881	0.000	0.000	0.000	0.000	0.000	0.000
84	A	97	GLY	0	-0.034	-0.032	33.335	0.001	0.001	0.000	0.000	0.000	0.000
85	A	98	GLY	0	0.027	0.044	36.285	0.001	0.001	0.000	0.000	0.000	0.000
86	A	99	LYS	1	0.857	0.905	38.743	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	100	VAL	0	-0.019	0.002	35.062	0.003	0.003	0.000	0.000	0.000	0.000
88	A	101	ASN	0	-0.001	0.009	37.924	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	102	ARG	1	0.843	0.926	35.872	0.014	0.014	0.000	0.000	0.000	0.000
90	A	103	THR	0	-0.047	-0.037	34.370	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	104	ALA	0	-0.067	-0.019	37.120	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	105	LYS	1	0.762	0.832	37.869	0.018	0.018	0.000	0.000	0.000	0.000
93	A	106	ALA	0	0.007	0.013	35.640	0.001	0.001	0.000	0.000	0.000	0.000
94	A	107	GLU	-1	-0.742	-0.853	36.721	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	108	PHE	0	-0.040	-0.028	31.887	0.003	0.003	0.000	0.000	0.000	0.000
96	A	109	GLY	0	-0.007	-0.008	34.472	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	110	HIS	0	-0.093	-0.058	33.741	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	111	ALA	0	-0.006	0.001	34.532	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	112	GLN	0	-0.030	-0.021	34.556	0.002	0.002	0.000	0.000	0.000	0.000
100	A	113	LEU	0	-0.029	-0.005	30.881	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	114	ARG	1	0.903	0.917	34.849	-0.037	-0.037	0.000	0.000	0.000	0.000
102	A	115	VAL	0	0.001	0.004	30.952	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	116	LEU	0	-0.036	-0.024	34.064	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	117	ASN	0	0.000	-0.020	32.318	0.007	0.007	0.000	0.000	0.000	0.000
105	A	118	PRO	0	0.053	0.019	29.951	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	119	ALA	0	0.008	-0.003	27.790	0.007	0.007	0.000	0.000	0.000	0.000
107	A	120	PHE	0	0.016	0.000	23.318	0.005	0.005	0.000	0.000	0.000	0.000
108	A	121	LEU	0	-0.053	-0.026	22.185	0.014	0.014	0.000	0.000	0.000	0.000
109	A	122	PHE	0	0.011	-0.014	24.458	0.000	0.000	0.000	0.000	0.000	0.000
110	A	123	ASP	-1	-0.930	-0.943	25.603	0.130	0.130	0.000	0.000	0.000	0.000
111	A	124	GLY	0	0.057	0.030	25.941	0.010	0.010	0.000	0.000	0.000	0.000
112	A	125	ILE	0	-0.111	-0.047	23.468	0.002	0.002	0.000	0.000	0.000	0.000
113	A	126	GLU	-1	-0.906	-0.963	27.381	0.074	0.074	0.000	0.000	0.000	0.000
114	A	127	ASP	-1	-0.845	-0.912	29.900	0.072	0.072	0.000	0.000	0.000	0.000
115	A	128	GLN	0	-0.087	-0.054	31.906	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	129	VAL	0	0.070	0.033	35.501	0.001	0.001	0.000	0.000	0.000	0.000
117	A	130	SER	0	0.020	0.017	37.817	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	131	PRO	0	-0.019	-0.026	41.060	0.001	0.001	0.000	0.000	0.000	0.000
119	A	132	GLN	0	-0.018	-0.012	43.438	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	133	GLY	0	-0.027	0.003	40.843	0.001	0.001	0.000	0.000	0.000	0.000
121	A	134	GLU	-1	-0.892	-0.923	38.999	0.046	0.046	0.000	0.000	0.000	0.000
122	A	135	PRO	0	0.013	0.020	33.481	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	136	LEU	0	-0.015	-0.015	34.999	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	137	LEU	0	0.015	0.004	28.234	0.005	0.005	0.000	0.000	0.000	0.000
125	A	138	ASP	-1	-0.831	-0.877	31.289	0.038	0.038	0.000	0.000	0.000	0.000
126	A	139	VAL	0	-0.006	-0.022	29.231	0.003	0.003	0.000	0.000	0.000	0.000
127	A	140	TRP	0	0.018	0.005	28.979	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	141	MET	0	-0.003	0.003	30.225	0.001	0.001	0.000	0.000	0.000	0.000
129	A	142	SER	0	-0.028	-0.050	31.666	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	143	HIS	0	0.009	-0.003	33.549	0.001	0.001	0.000	0.000	0.000	0.000
131	A	144	GLY	0	0.054	0.031	36.845	0.000	0.000	0.000	0.000	0.000	0.000
132	A	145	ASP	-1	-0.796	-0.865	32.321	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	146	ILE	0	-0.012	-0.009	34.335	0.002	0.002	0.000	0.000	0.000	0.000
134	A	147	VAL	0	0.024	0.011	33.250	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	148	SER	0	-0.009	-0.026	36.513	0.002	0.002	0.000	0.000	0.000	0.000
136	A	149	GLU	-1	-0.954	-0.979	38.834	0.009	0.009	0.000	0.000	0.000	0.000
137	A	150	LEU	0	0.021	0.011	35.252	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	151	PRO	0	-0.003	0.021	32.919	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	152	PRO	0	0.008	-0.010	35.804	0.004	0.004	0.000	0.000	0.000	0.000
140	A	153	GLY	0	-0.027	-0.012	34.376	0.000	0.000	0.000	0.000	0.000	0.000
141	A	154	PHE	0	0.044	0.024	28.816	0.005	0.005	0.000	0.000	0.000	0.000
142	A	155	GLU	-1	-0.868	-0.921	33.112	0.054	0.054	0.000	0.000	0.000	0.000
143	A	156	ALA	0	0.007	-0.011	33.407	0.001	0.001	0.000	0.000	0.000	0.000
144	A	157	THR	0	-0.028	-0.005	29.789	0.003	0.003	0.000	0.000	0.000	0.000
145	A	158	ALA	0	0.011	0.002	31.968	0.004	0.004	0.000	0.000	0.000	0.000
146	A	159	CYS	0	-0.104	-0.019	33.921	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	160	THR	0	0.049	0.004	36.644	0.002	0.002	0.000	0.000	0.000	0.000
148	A	161	ASP	-1	-0.897	-0.939	38.776	0.026	0.026	0.000	0.000	0.000	0.000
149	A	162	ASN	0	-0.052	-0.028	40.829	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	163	SER	0	-0.042	-0.049	36.730	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	164	PRO	0	0.023	0.003	38.391	0.003	0.003	0.000	0.000	0.000	0.000
152	A	165	LEU	0	-0.018	-0.003	36.016	0.003	0.003	0.000	0.000	0.000	0.000
153	A	166	ALA	0	0.037	0.028	33.936	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	167	ALA	0	-0.004	-0.002	29.644	0.002	0.002	0.000	0.000	0.000	0.000
155	A	168	MET	0	-0.035	-0.008	29.975	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	169	ALA	0	0.031	0.014	28.511	0.005	0.005	0.000	0.000	0.000	0.000
157	A	170	ASP	-1	-0.741	-0.842	28.213	0.034	0.034	0.000	0.000	0.000	0.000
158	A	171	PHE	0	0.003	0.004	27.150	0.001	0.001	0.000	0.000	0.000	0.000
159	A	172	LYS	1	0.772	0.876	26.431	-0.033	-0.033	0.000	0.000	0.000	0.000
160	A	173	ARG	1	0.856	0.916	26.172	-0.020	-0.020	0.000	0.000	0.000	0.000
161	A	174	ARG	1	0.867	0.941	18.249	-0.111	-0.111	0.000	0.000	0.000	0.000
162	A	175	PHE	0	0.017	0.024	23.051	0.003	0.003	0.000	0.000	0.000	0.000
163	A	176	PHE	0	0.024	-0.008	23.378	0.006	0.006	0.000	0.000	0.000	0.000
164	A	177	GLY	0	0.005	0.004	25.405	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	178	LEU	0	-0.004	0.011	24.436	0.004	0.004	0.000	0.000	0.000	0.000
166	A	179	GLN	0	0.051	0.025	28.288	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	180	PHE	0	0.058	0.005	26.777	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	181	HIS	1	0.873	0.939	25.582	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	182	PRO	0	0.014	0.021	22.285	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	183	GLU	-1	-0.804	-0.923	20.778	0.031	0.031	0.000	0.000	0.000	0.000
171	A	184	VAL	0	-0.021	-0.008	21.548	0.001	0.001	0.000	0.000	0.000	0.000
172	A	185	THR	0	0.030	-0.003	23.781	0.004	0.004	0.000	0.000	0.000	0.000
173	A	186	HIS	0	-0.085	-0.034	25.475	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	187	THR	0	0.022	0.011	25.253	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	188	PRO	0	0.004	0.022	25.419	0.006	0.006	0.000	0.000	0.000	0.000
176	A	189	GLN	0	0.024	0.006	24.483	0.018	0.018	0.000	0.000	0.000	0.000
177	A	190	GLY	0	0.027	0.016	23.154	0.010	0.010	0.000	0.000	0.000	0.000
178	A	191	HIS	0	0.016	-0.003	18.070	0.005	0.005	0.000	0.000	0.000	0.000
179	A	192	ARG	1	0.875	0.929	18.434	-0.107	-0.107	0.000	0.000	0.000	0.000
180	A	193	ILE	0	0.030	0.033	20.457	0.013	0.013	0.000	0.000	0.000	0.000
181	A	194	LEU	0	-0.008	-0.013	17.251	0.007	0.007	0.000	0.000	0.000	0.000
182	A	195	ALA	0	0.010	-0.002	15.813	0.018	0.018	0.000	0.000	0.000	0.000
183	A	196	HIS	0	-0.008	0.000	16.711	0.039	0.039	0.000	0.000	0.000	0.000
184	A	197	PHE	0	0.026	0.007	17.116	0.012	0.012	0.000	0.000	0.000	0.000
185	A	198	VAL	0	0.019	0.009	11.900	0.006	0.006	0.000	0.000	0.000	0.000
186	A	199	ILE	0	-0.010	-0.008	11.873	0.033	0.033	0.000	0.000	0.000	0.000
187	A	200	HIS	0	0.004	0.014	14.465	0.040	0.040	0.000	0.000	0.000	0.000
188	A	201	ILE	0	-0.059	-0.025	17.804	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	202	CYS	0	-0.050	-0.025	14.589	-0.033	-0.033	0.000	0.000	0.000	0.000
190	A	203	GLN	0	-0.090	-0.032	14.019	0.035	0.035	0.000	0.000	0.000	0.000
191	A	204	CYS	0	-0.048	-0.007	9.837	0.040	0.040	0.000	0.000	0.000	0.000
192	A	205	ILE	0	-0.005	-0.011	5.865	0.030	0.030	0.000	0.000	0.000	0.000
193	A	206	PRO	0	-0.019	-0.001	7.164	0.219	0.219	0.000	0.000	0.000	0.000
194	A	207	ASN	0	-0.011	-0.032	2.475	-0.686	0.061	0.343	-0.289	-0.801	0.000
195	A	208	TRP	0	-0.068	-0.017	2.378	-4.279	-1.662	3.807	-1.812	-4.612	-0.018
196	A	209	THR	0	-0.010	-0.030	3.401	0.056	0.012	-0.002	0.232	-0.185	0.000
197	A	210	THR	0	-0.024	-0.021	4.934	0.022	0.022	0.000	0.000	0.000	0.000
198	A	211	LYS	1	0.816	0.886	6.737	-0.253	-0.253	0.000	0.000	0.000	0.000
199	A	212	HIS	0	0.116	0.072	2.236	-0.642	-0.409	1.611	-0.527	-1.317	0.000
200	A	213	ILE	0	-0.032	0.008	3.368	-2.045	-0.882	0.136	-0.342	-0.958	-0.002
201	A	214	ILE	0	-0.020	-0.012	4.351	-0.152	-0.113	0.000	-0.009	-0.030	0.000
202	A	215	GLU	-1	-0.918	-0.966	5.461	0.219	0.219	0.000	0.000	0.000	0.000
203	A	216	ASP	-1	-0.865	-0.944	2.326	-7.483	-5.540	2.976	-2.038	-2.882	-0.024
204	A	217	SER	0	-0.004	-0.006	4.343	0.244	0.316	-0.001	-0.033	-0.038	0.000
205	A	218	ILE	0	-0.022	-0.015	7.405	0.153	0.153	0.000	0.000	0.000	0.000
206	A	219	ARG	1	0.852	0.911	7.165	0.840	0.840	0.000	0.000	0.000	0.000
207	A	220	ASP	-1	-0.800	-0.881	7.761	-0.865	-0.865	0.000	0.000	0.000	0.000
208	A	221	ILE	0	-0.007	-0.013	9.441	0.159	0.159	0.000	0.000	0.000	0.000
209	A	222	GLN	0	-0.054	-0.038	12.165	0.040	0.040	0.000	0.000	0.000	0.000
210	A	223	GLU	-1	-0.866	-0.924	9.753	-0.771	-0.771	0.000	0.000	0.000	0.000
211	A	224	LYS	1	0.766	0.888	10.844	0.871	0.871	0.000	0.000	0.000	0.000
212	A	225	VAL	0	-0.030	-0.012	15.221	0.053	0.053	0.000	0.000	0.000	0.000
213	A	226	GLY	0	0.033	0.011	16.916	0.044	0.044	0.000	0.000	0.000	0.000
214	A	227	LYS	1	0.845	0.915	18.623	0.185	0.185	0.000	0.000	0.000	0.000
215	A	228	GLU	-1	-0.834	-0.897	21.972	-0.205	-0.205	0.000	0.000	0.000	0.000
216	A	229	GLN	0	-0.025	-0.017	22.088	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	230	VAL	0	0.022	0.001	18.768	-0.011	-0.011	0.000	0.000	0.000	0.000
218	A	231	ILE	0	-0.014	0.015	22.146	0.015	0.015	0.000	0.000	0.000	0.000
219	A	232	VAL	0	0.029	0.016	19.678	-0.018	-0.018	0.000	0.000	0.000	0.000
220	A	233	GLY	0	0.033	0.012	22.720	0.016	0.016	0.000	0.000	0.000	0.000
221	A	234	LEU	0	-0.007	-0.005	23.035	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	235	SER	0	-0.043	-0.029	24.998	0.006	0.006	0.000	0.000	0.000	0.000
223	A	236	GLY	0	0.050	0.019	24.334	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	237	GLY	0	0.004	0.025	23.945	0.001	0.001	0.000	0.000	0.000	0.000
225	A	238	VAL	0	0.007	-0.003	18.388	-0.010	-0.010	0.000	0.000	0.000	0.000
226	A	239	ASP	-1	-0.721	-0.847	17.415	-0.158	-0.158	0.000	0.000	0.000	0.000
227	A	240	SER	0	0.024	0.022	17.746	-0.030	-0.030	0.000	0.000	0.000	0.000
228	A	241	ALA	0	0.008	0.010	19.900	-0.010	-0.010	0.000	0.000	0.000	0.000
229	A	242	VAL	0	0.016	0.007	13.791	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	243	THR	0	-0.005	-0.014	15.376	-0.037	-0.037	0.000	0.000	0.000	0.000
231	A	244	ALA	0	-0.004	0.002	16.410	-0.019	-0.019	0.000	0.000	0.000	0.000
232	A	245	THR	0	-0.008	-0.030	17.259	-0.006	-0.006	0.000	0.000	0.000	0.000
233	A	246	LEU	0	-0.017	0.001	10.210	0.016	0.016	0.000	0.000	0.000	0.000
234	A	247	VAL	0	0.035	0.006	14.098	-0.024	-0.024	0.000	0.000	0.000	0.000
235	A	248	HIS	0	-0.028	-0.015	16.052	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	249	LYS	1	0.859	0.922	14.323	0.141	0.141	0.000	0.000	0.000	0.000
237	A	250	ALA	0	-0.010	0.024	13.200	0.004	0.004	0.000	0.000	0.000	0.000
238	A	251	ILE	0	-0.023	-0.017	14.647	0.005	0.005	0.000	0.000	0.000	0.000
239	A	252	GLY	0	0.019	0.025	18.147	0.021	0.021	0.000	0.000	0.000	0.000
240	A	253	ASP	-1	-0.906	-0.968	20.978	-0.119	-0.119	0.000	0.000	0.000	0.000
241	A	254	GLN	0	-0.074	-0.024	20.358	0.019	0.019	0.000	0.000	0.000	0.000
242	A	255	LEU	0	-0.025	-0.002	19.798	-0.008	-0.008	0.000	0.000	0.000	0.000
243	A	256	VAL	0	-0.022	-0.021	22.548	0.019	0.019	0.000	0.000	0.000	0.000
244	A	257	CYS	0	-0.006	0.006	23.721	-0.008	-0.008	0.000	0.000	0.000	0.000
245	A	258	VAL	0	-0.015	-0.007	25.685	0.012	0.012	0.000	0.000	0.000	0.000
246	A	259	LEU	0	-0.004	-0.005	27.532	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	260	VAL	0	0.006	0.008	30.080	0.006	0.006	0.000	0.000	0.000	0.000
248	A	261	ASP	-1	-0.799	-0.906	32.232	-0.061	-0.061	0.000	0.000	0.000	0.000
249	A	262	THR	0	0.035	0.018	33.421	0.006	0.006	0.000	0.000	0.000	0.000
250	A	263	GLY	0	0.001	0.007	36.126	0.003	0.003	0.000	0.000	0.000	0.000
251	A	264	LEU	0	-0.020	-0.017	34.632	0.004	0.004	0.000	0.000	0.000	0.000
252	A	265	LEU	0	0.031	0.032	30.826	0.000	0.000	0.000	0.000	0.000	0.000
253	A	266	ARG	1	0.848	0.860	31.207	0.049	0.049	0.000	0.000	0.000	0.000
254	A	267	LEU	0	-0.060	-0.023	34.470	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	268	ASN	0	0.034	0.014	34.218	0.000	0.000	0.000	0.000	0.000	0.000
256	A	269	GLU	-1	-0.886	-0.922	29.252	-0.066	-0.066	0.000	0.000	0.000	0.000
257	A	270	VAL	0	0.029	0.012	30.754	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	271	ASP	-1	-0.810	-0.917	32.046	-0.050	-0.050	0.000	0.000	0.000	0.000
259	A	272	GLU	-1	-0.849	-0.911	29.861	-0.047	-0.047	0.000	0.000	0.000	0.000
260	A	273	VAL	0	0.009	0.005	26.636	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	274	LEU	0	0.008	-0.007	28.034	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	275	ASN	0	-0.021	-0.006	30.387	0.001	0.001	0.000	0.000	0.000	0.000
263	A	276	VAL	0	-0.009	-0.001	23.973	0.003	0.003	0.000	0.000	0.000	0.000
264	A	277	PHE	0	-0.002	-0.007	21.112	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	278	GLN	0	-0.033	-0.008	26.305	0.000	0.000	0.000	0.000	0.000	0.000
266	A	279	LYS	1	0.826	0.895	29.658	0.052	0.052	0.000	0.000	0.000	0.000
267	A	280	HIS	0	0.047	0.039	23.777	0.008	0.008	0.000	0.000	0.000	0.000
268	A	281	LEU	0	-0.050	-0.024	21.915	-0.009	-0.009	0.000	0.000	0.000	0.000
269	A	282	GLY	0	-0.008	0.001	25.180	-0.007	-0.007	0.000	0.000	0.000	0.000
270	A	283	ALA	0	0.020	0.023	24.270	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	284	LYS	1	0.968	0.978	26.147	0.099	0.099	0.000	0.000	0.000	0.000
272	A	285	VAL	0	-0.015	-0.005	27.229	-0.008	-0.008	0.000	0.000	0.000	0.000
273	A	286	ILE	0	-0.045	-0.022	29.250	0.009	0.009	0.000	0.000	0.000	0.000
274	A	287	CYS	0	-0.012	-0.006	31.550	-0.005	-0.005	0.000	0.000	0.000	0.000
275	A	288	VAL	0	-0.014	-0.014	33.379	0.002	0.002	0.000	0.000	0.000	0.000
276	A	289	ASP	-1	-0.796	-0.892	35.412	-0.060	-0.060	0.000	0.000	0.000	0.000
277	A	290	ALA	0	-0.014	-0.018	36.336	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	291	LYS	1	0.848	0.911	38.466	0.057	0.057	0.000	0.000	0.000	0.000
279	A	292	ASP	-1	-0.865	-0.937	40.169	-0.049	-0.049	0.000	0.000	0.000	0.000
280	A	293	ARG	1	0.668	0.783	37.378	0.084	0.084	0.000	0.000	0.000	0.000
281	A	294	PHE	0	0.019	0.009	33.837	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	295	MET	0	-0.018	0.011	39.866	0.002	0.002	0.000	0.000	0.000	0.000
283	A	296	LYS	1	0.926	0.958	43.162	0.053	0.053	0.000	0.000	0.000	0.000
284	A	297	ALA	0	0.005	-0.003	41.124	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	298	LEU	0	0.057	0.025	38.192	0.000	0.000	0.000	0.000	0.000	0.000
286	A	299	LYS	1	0.788	0.895	42.684	0.044	0.044	0.000	0.000	0.000	0.000
287	A	300	GLY	0	0.011	0.001	45.813	0.002	0.002	0.000	0.000	0.000	0.000
288	A	301	ILE	0	-0.022	-0.003	41.462	0.002	0.002	0.000	0.000	0.000	0.000
289	A	302	SER	0	-0.004	-0.007	43.556	0.000	0.000	0.000	0.000	0.000	0.000
290	A	303	ASP	-1	-0.811	-0.894	40.995	-0.054	-0.054	0.000	0.000	0.000	0.000
291	A	304	PRO	0	0.019	-0.005	38.293	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	305	GLU	-1	-0.929	-0.965	36.482	-0.066	-0.066	0.000	0.000	0.000	0.000
293	A	306	GLU	-1	-0.872	-0.928	36.782	-0.067	-0.067	0.000	0.000	0.000	0.000
294	A	307	LYS	1	0.810	0.902	38.335	0.047	0.047	0.000	0.000	0.000	0.000
295	A	308	ARG	1	0.927	0.962	31.105	0.067	0.067	0.000	0.000	0.000	0.000
296	A	309	LYS	1	0.878	0.944	33.690	0.067	0.067	0.000	0.000	0.000	0.000
297	A	310	ILE	0	0.002	0.005	34.734	-0.005	-0.005	0.000	0.000	0.000	0.000
298	A	311	ALA	0	-0.023	-0.013	34.456	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	312	GLY	0	0.036	0.024	31.213	-0.004	-0.004	0.000	0.000	0.000	0.000
300	A	313	GLU	-1	-0.813	-0.908	31.719	-0.093	-0.093	0.000	0.000	0.000	0.000
301	A	314	GLN	0	-0.031	-0.002	33.971	-0.004	-0.004	0.000	0.000	0.000	0.000
302	A	315	PHE	0	-0.004	0.005	27.040	0.002	0.002	0.000	0.000	0.000	0.000
303	A	316	ILE	0	0.026	0.004	28.137	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	317	ARG	1	0.883	0.923	30.356	0.090	0.090	0.000	0.000	0.000	0.000
305	A	318	VAL	0	-0.005	0.009	32.810	0.001	0.001	0.000	0.000	0.000	0.000
306	A	319	PHE	0	0.006	0.010	26.543	0.000	0.000	0.000	0.000	0.000	0.000
307	A	320	GLU	-1	-0.897	-0.943	29.596	-0.129	-0.129	0.000	0.000	0.000	0.000
308	A	321	GLU	-1	-0.859	-0.901	30.935	-0.089	-0.089	0.000	0.000	0.000	0.000
309	A	322	GLN	0	-0.011	-0.025	30.526	0.007	0.007	0.000	0.000	0.000	0.000
310	A	323	ALA	0	0.039	0.018	27.958	0.000	0.000	0.000	0.000	0.000	0.000
311	A	324	LYS	1	0.913	0.955	29.728	0.108	0.108	0.000	0.000	0.000	0.000
312	A	325	LYS	1	0.860	0.932	32.944	0.092	0.092	0.000	0.000	0.000	0.000
313	A	326	LEU	0	0.003	0.002	30.593	0.006	0.006	0.000	0.000	0.000	0.000
314	A	327	ASN	0	-0.015	-0.004	30.728	-0.009	-0.009	0.000	0.000	0.000	0.000
315	A	328	VAL	0	-0.012	0.005	25.112	-0.006	-0.006	0.000	0.000	0.000	0.000
316	A	329	LYS	1	0.844	0.926	24.582	0.162	0.162	0.000	0.000	0.000	0.000
317	A	330	TRP	0	0.047	0.017	17.791	-0.020	-0.020	0.000	0.000	0.000	0.000
318	A	331	LEU	0	-0.014	0.000	21.918	0.018	0.018	0.000	0.000	0.000	0.000
319	A	332	GLY	0	0.044	0.009	18.563	-0.023	-0.023	0.000	0.000	0.000	0.000
320	A	333	GLN	0	-0.063	-0.044	18.312	0.044	0.044	0.000	0.000	0.000	0.000
321	A	334	GLY	0	0.017	-0.002	16.746	-0.032	-0.032	0.000	0.000	0.000	0.000
322	A	335	THR	0	-0.048	-0.045	16.734	0.026	0.026	0.000	0.000	0.000	0.000
323	A	336	ILE	0	-0.093	-0.048	14.382	-0.037	-0.037	0.000	0.000	0.000	0.000
324	A	337	TYR	0	0.054	0.022	12.728	0.033	0.033	0.000	0.000	0.000	0.000
325	A	338	PRO	0	-0.031	-0.037	14.767	0.011	0.011	0.000	0.000	0.000	0.000
326	A	339	ASP	-1	-0.805	-0.911	18.304	-0.181	-0.181	0.000	0.000	0.000	0.000
327	A	340	VAL	0	-0.074	-0.024	15.104	-0.010	-0.010	0.000	0.000	0.000	0.000
328	A	341	ILE	0	-0.036	-0.011	16.820	0.000	0.000	0.000	0.000	0.000	0.000
329	A	342	GLU	-1	-0.984	-0.967	19.648	-0.088	-0.088	0.000	0.000	0.000	0.000
330	A	343	SER	0	-0.054	-0.028	23.108	-0.009	-0.009	0.000	0.000	0.000	0.000
331	A	370	LYS	1	0.850	0.940	20.817	0.272	0.272	0.000	0.000	0.000	0.000
332	A	371	LEU	0	-0.011	-0.014	19.327	0.007	0.007	0.000	0.000	0.000	0.000
333	A	372	ILE	0	0.004	0.004	13.227	-0.022	-0.022	0.000	0.000	0.000	0.000
334	A	373	GLU	-1	-0.775	-0.849	14.638	-0.289	-0.289	0.000	0.000	0.000	0.000
335	A	374	PRO	0	0.019	0.005	11.462	-0.035	-0.035	0.000	0.000	0.000	0.000
336	A	375	LEU	0	0.024	0.013	10.169	-0.074	-0.074	0.000	0.000	0.000	0.000
337	A	376	ARG	1	0.870	0.931	11.557	0.437	0.437	0.000	0.000	0.000	0.000
338	A	377	GLU	-1	-0.782	-0.863	6.400	-0.996	-0.996	0.000	0.000	0.000	0.000
339	A	378	LEU	0	-0.066	-0.011	6.914	0.085	0.085	0.000	0.000	0.000	0.000
340	A	379	PHE	0	0.090	0.030	10.701	0.010	0.010	0.000	0.000	0.000	0.000
341	A	380	LYS	1	0.872	0.899	13.331	0.121	0.121	0.000	0.000	0.000	0.000
342	A	381	ASP	-1	-0.824	-0.901	14.182	-0.034	-0.034	0.000	0.000	0.000	0.000
343	A	382	GLU	-1	-0.779	-0.869	8.456	-0.079	-0.079	0.000	0.000	0.000	0.000
344	A	383	VAL	0	0.029	0.023	11.268	-0.011	-0.011	0.000	0.000	0.000	0.000
345	A	384	ARG	1	0.888	0.938	13.129	0.054	0.054	0.000	0.000	0.000	0.000
346	A	385	LYS	1	0.953	0.989	10.289	-0.030	-0.030	0.000	0.000	0.000	0.000
347	A	386	LEU	0	0.047	0.015	8.014	0.016	0.016	0.000	0.000	0.000	0.000
348	A	387	GLY	0	0.024	0.004	11.941	0.000	0.000	0.000	0.000	0.000	0.000
349	A	388	LEU	0	-0.036	-0.014	15.662	0.009	0.009	0.000	0.000	0.000	0.000
350	A	389	GLU	-1	-0.834	-0.890	10.757	0.055	0.055	0.000	0.000	0.000	0.000
351	A	390	LEU	0	-0.055	-0.034	12.773	0.003	0.003	0.000	0.000	0.000	0.000
352	A	391	GLY	0	-0.006	0.007	15.184	0.006	0.006	0.000	0.000	0.000	0.000
353	A	392	LEU	0	-0.054	-0.015	17.870	0.006	0.006	0.000	0.000	0.000	0.000
354	A	393	PRO	0	0.008	0.011	20.585	0.009	0.009	0.000	0.000	0.000	0.000
355	A	394	ALA	0	0.063	0.007	21.984	-0.006	-0.006	0.000	0.000	0.000	0.000
356	A	395	ASP	-1	-0.923	-0.966	23.030	-0.038	-0.038	0.000	0.000	0.000	0.000
357	A	396	LEU	0	-0.027	-0.001	22.060	-0.003	-0.003	0.000	0.000	0.000	0.000
358	A	397	ILE	0	0.005	-0.009	18.333	-0.008	-0.008	0.000	0.000	0.000	0.000
359	A	398	TYR	0	-0.037	-0.023	19.330	-0.004	-0.004	0.000	0.000	0.000	0.000
360	A	399	ARG	1	0.820	0.902	23.394	0.066	0.066	0.000	0.000	0.000	0.000
361	A	400	HIS	0	-0.038	-0.013	25.012	-0.008	-0.008	0.000	0.000	0.000	0.000
362	A	401	PRO	0	-0.003	-0.007	24.633	-0.005	-0.005	0.000	0.000	0.000	0.000
363	A	402	PHE	0	0.012	0.016	26.288	0.008	0.008	0.000	0.000	0.000	0.000
364	A	403	PRO	0	0.005	0.021	26.906	-0.008	-0.008	0.000	0.000	0.000	0.000
365	A	404	GLY	0	0.070	0.031	27.652	0.001	0.001	0.000	0.000	0.000	0.000
366	A	405	PRO	0	0.001	-0.004	28.366	0.001	0.001	0.000	0.000	0.000	0.000
367	A	406	GLY	0	0.018	0.001	31.261	0.005	0.005	0.000	0.000	0.000	0.000
368	A	407	LEU	0	-0.059	-0.047	32.885	0.002	0.002	0.000	0.000	0.000	0.000
369	A	408	ALA	0	-0.010	0.008	35.921	0.003	0.003	0.000	0.000	0.000	0.000
370	A	409	ILE	0	-0.002	0.007	32.594	0.002	0.002	0.000	0.000	0.000	0.000
371	A	410	ARG	1	0.829	0.893	31.520	0.052	0.052	0.000	0.000	0.000	0.000
372	A	411	ILE	0	0.026	0.020	38.503	0.004	0.004	0.000	0.000	0.000	0.000
373	A	412	LEU	0	-0.002	0.004	41.469	-0.002	-0.002	0.000	0.000	0.000	0.000
374	A	413	GLY	0	0.024	0.016	43.496	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	414	GLU	-1	-0.794	-0.887	43.931	-0.043	-0.043	0.000	0.000	0.000	0.000
376	A	415	VAL	0	0.012	0.009	40.414	0.002	0.002	0.000	0.000	0.000	0.000
377	A	416	SER	0	0.047	0.013	43.605	-0.002	-0.002	0.000	0.000	0.000	0.000
378	A	417	ALA	0	0.030	0.007	44.355	0.001	0.001	0.000	0.000	0.000	0.000
379	A	418	GLU	-1	-0.878	-0.922	45.373	-0.030	-0.030	0.000	0.000	0.000	0.000
380	A	419	TYR	0	-0.005	-0.016	45.068	0.000	0.000	0.000	0.000	0.000	0.000
381	A	420	ILE	0	0.003	0.004	40.580	0.001	0.001	0.000	0.000	0.000	0.000
382	A	421	ASN	0	-0.036	0.000	42.180	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	422	ILE	0	0.058	0.030	44.069	0.000	0.000	0.000	0.000	0.000	0.000
384	A	423	LEU	0	-0.012	0.004	39.630	0.001	0.001	0.000	0.000	0.000	0.000
385	A	424	LYS	1	0.865	0.925	37.141	0.053	0.053	0.000	0.000	0.000	0.000
386	A	425	GLN	0	0.005	0.007	40.292	0.001	0.001	0.000	0.000	0.000	0.000
387	A	426	ALA	0	0.044	0.017	42.566	0.001	0.001	0.000	0.000	0.000	0.000
388	A	427	ASP	-1	-0.794	-0.881	36.195	-0.039	-0.039	0.000	0.000	0.000	0.000
389	A	428	ALA	0	0.001	0.002	38.076	0.001	0.001	0.000	0.000	0.000	0.000
390	A	429	ILE	0	0.012	0.008	39.136	0.002	0.002	0.000	0.000	0.000	0.000
391	A	430	PHE	0	-0.032	-0.025	37.562	0.002	0.002	0.000	0.000	0.000	0.000
392	A	431	ILE	0	-0.034	-0.015	33.677	0.001	0.001	0.000	0.000	0.000	0.000
393	A	432	GLU	-1	-0.794	-0.851	36.018	-0.017	-0.017	0.000	0.000	0.000	0.000
394	A	433	GLU	-1	-0.770	-0.886	38.694	-0.009	-0.009	0.000	0.000	0.000	0.000
395	A	434	LEU	0	0.001	0.015	35.230	-0.002	-0.002	0.000	0.000	0.000	0.000
396	A	435	LYS	1	0.919	0.955	30.937	0.029	0.029	0.000	0.000	0.000	0.000
397	A	436	LYS	1	0.779	0.882	35.732	0.016	0.016	0.000	0.000	0.000	0.000
398	A	437	SER	0	-0.100	-0.064	37.666	0.001	0.001	0.000	0.000	0.000	0.000
399	A	438	ASP	-1	-0.859	-0.911	34.330	0.003	0.003	0.000	0.000	0.000	0.000
400	A	439	TYR	0	0.021	0.008	33.858	0.001	0.001	0.000	0.000	0.000	0.000
401	A	440	TYR	0	0.003	0.010	28.631	-0.002	-0.002	0.000	0.000	0.000	0.000
402	A	441	HIS	0	-0.001	-0.028	26.495	0.001	0.001	0.000	0.000	0.000	0.000
403	A	442	GLN	0	-0.043	-0.006	28.897	0.004	0.004	0.000	0.000	0.000	0.000
404	A	443	VAL	0	-0.050	-0.016	31.156	0.002	0.002	0.000	0.000	0.000	0.000
405	A	444	SER	0	-0.018	-0.022	27.517	0.001	0.001	0.000	0.000	0.000	0.000
406	A	445	GLN	0	-0.013	-0.030	27.842	-0.004	-0.004	0.000	0.000	0.000	0.000
407	A	446	ALA	0	-0.013	0.003	30.546	0.004	0.004	0.000	0.000	0.000	0.000
408	A	447	PHE	0	-0.036	-0.010	32.746	-0.003	-0.003	0.000	0.000	0.000	0.000
409	A	448	ALA	0	0.014	0.023	35.987	0.003	0.003	0.000	0.000	0.000	0.000
410	A	449	VAL	0	-0.020	-0.016	38.423	-0.004	-0.004	0.000	0.000	0.000	0.000
411	A	450	PHE	0	0.011	-0.002	40.891	0.003	0.003	0.000	0.000	0.000	0.000
412	A	451	MET	0	0.005	0.003	44.228	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	452	PRO	0	0.001	-0.006	47.012	0.001	0.001	0.000	0.000	0.000	0.000
414	A	453	LEU	0	-0.027	-0.018	49.856	0.001	0.001	0.000	0.000	0.000	0.000
415	A	454	LYS	1	0.912	0.982	52.347	0.025	0.025	0.000	0.000	0.000	0.000
416	A	455	SER	0	-0.017	0.008	54.307	0.001	0.001	0.000	0.000	0.000	0.000
417	A	456	VAL	0	0.062	0.039	56.216	0.000	0.000	0.000	0.000	0.000	0.000
418	A	465	TYR	0	0.014	0.005	58.227	0.000	0.000	0.000	0.000	0.000	0.000
419	A	466	GLY	0	-0.036	-0.033	54.442	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	467	TYR	0	-0.095	-0.080	49.602	0.001	0.001	0.000	0.000	0.000	0.000
421	A	468	ILE	0	-0.008	0.008	48.519	0.001	0.001	0.000	0.000	0.000	0.000
422	A	469	ILE	0	0.043	0.022	43.812	-0.002	-0.002	0.000	0.000	0.000	0.000
423	A	470	ALA	0	-0.023	-0.018	43.401	0.002	0.002	0.000	0.000	0.000	0.000
424	A	471	LEU	0	-0.001	0.006	40.565	-0.002	-0.002	0.000	0.000	0.000	0.000
425	A	472	ARG	1	0.803	0.892	35.818	0.031	0.031	0.000	0.000	0.000	0.000
426	A	473	ALA	0	0.045	0.012	34.765	-0.002	-0.002	0.000	0.000	0.000	0.000
427	A	474	VAL	0	0.005	0.014	31.235	0.001	0.001	0.000	0.000	0.000	0.000
428	A	475	LYS	1	0.919	0.967	29.882	-0.002	-0.002	0.000	0.000	0.000	0.000
429	A	483	GLN	0	0.002	0.012	30.887	-0.002	-0.002	0.000	0.000	0.000	0.000
430	A	484	TRP	0	0.012	-0.001	34.637	-0.001	-0.001	0.000	0.000	0.000	0.000
431	A	485	ALA	0	-0.024	-0.011	35.207	0.003	0.003	0.000	0.000	0.000	0.000
432	A	486	ASP	-1	-0.894	-0.927	36.944	-0.003	-0.003	0.000	0.000	0.000	0.000
433	A	487	LEU	0	-0.016	-0.013	37.243	0.001	0.001	0.000	0.000	0.000	0.000
434	A	488	PRO	0	0.050	0.036	40.939	0.000	0.000	0.000	0.000	0.000	0.000
435	A	489	HIS	0	0.071	0.019	44.182	-0.001	-0.001	0.000	0.000	0.000	0.000
436	A	490	GLU	-1	-0.920	-0.951	46.416	-0.002	-0.002	0.000	0.000	0.000	0.000
437	A	491	PHE	0	0.016	0.006	39.810	-0.001	-0.001	0.000	0.000	0.000	0.000
438	A	492	LEU	0	0.036	0.016	42.252	-0.002	-0.002	0.000	0.000	0.000	0.000
439	A	493	SER	0	-0.030	0.001	45.338	-0.001	-0.001	0.000	0.000	0.000	0.000
440	A	494	LYS	1	0.867	0.924	44.000	0.007	0.007	0.000	0.000	0.000	0.000
441	A	495	VAL	0	0.011	0.005	42.186	-0.001	-0.001	0.000	0.000	0.000	0.000
442	A	496	SER	0	-0.039	-0.047	45.421	-0.001	-0.001	0.000	0.000	0.000	0.000
443	A	497	HIS	0	0.019	0.011	47.814	-0.001	-0.001	0.000	0.000	0.000	0.000
444	A	498	ARG	1	0.785	0.877	43.122	0.017	0.017	0.000	0.000	0.000	0.000
445	A	499	ILE	0	0.010	-0.001	43.497	-0.001	-0.001	0.000	0.000	0.000	0.000
446	A	500	VAL	0	-0.042	-0.024	47.732	-0.001	-0.001	0.000	0.000	0.000	0.000
447	A	501	ASN	0	-0.097	-0.052	51.310	0.000	0.000	0.000	0.000	0.000	0.000
448	A	502	GLU	-1	-0.862	-0.924	47.136	-0.018	-0.018	0.000	0.000	0.000	0.000
449	A	503	ILE	0	-0.071	-0.018	45.618	-0.001	-0.001	0.000	0.000	0.000	0.000
450	A	504	LYS	1	0.949	0.984	50.284	0.024	0.024	0.000	0.000	0.000	0.000
451	A	505	GLU	-1	-0.873	-0.958	51.738	-0.026	-0.026	0.000	0.000	0.000	0.000
452	A	506	VAL	0	0.048	0.042	48.574	-0.001	-0.001	0.000	0.000	0.000	0.000
453	A	507	SER	0	-0.054	-0.030	51.621	0.001	0.001	0.000	0.000	0.000	0.000
454	A	508	ARG	1	0.902	0.929	51.472	0.018	0.018	0.000	0.000	0.000	0.000
455	A	509	VAL	0	0.006	0.016	45.685	-0.001	-0.001	0.000	0.000	0.000	0.000
456	A	510	VAL	0	-0.022	-0.007	45.964	0.002	0.002	0.000	0.000	0.000	0.000
457	A	511	TYR	0	-0.017	-0.038	39.109	-0.002	-0.002	0.000	0.000	0.000	0.000
458	A	512	ASP	-1	-0.792	-0.874	39.909	-0.026	-0.026	0.000	0.000	0.000	0.000
459	A	513	MET	0	-0.001	-0.002	40.327	0.000	0.000	0.000	0.000	0.000	0.000
460	A	514	THR	0	-0.015	-0.017	40.200	0.002	0.002	0.000	0.000	0.000	0.000
461	A	515	ASN	0	0.002	-0.007	37.015	-0.002	-0.002	0.000	0.000	0.000	0.000
462	A	516	LYS	1	1.001	0.986	29.022	0.026	0.026	0.000	0.000	0.000	0.000
463	A	517	PRO	0	-0.048	-0.019	34.460	-0.002	-0.002	0.000	0.000	0.000	0.000
464	A	518	PRO	0	-0.009	0.000	36.271	-0.002	-0.002	0.000	0.000	0.000	0.000
465	A	519	ALA	0	0.019	0.008	37.646	-0.002	-0.002	0.000	0.000	0.000	0.000
466	A	520	THR	0	0.013	0.002	33.898	-0.001	-0.001	0.000	0.000	0.000	0.000
467	A	521	ILE	0	0.021	0.016	29.657	0.002	0.002	0.000	0.000	0.000	0.000
468	A	522	GLU	-1	-0.769	-0.865	31.394	-0.052	-0.052	0.000	0.000	0.000	0.000
469	A	523	TRP	0	-0.047	-0.030	34.235	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:ILE)