FMO DATABASE

FMODB ID: LN129

Calculation Name: 3KAJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3KAJ

Chain ID: A

ChEMBL ID:

UniProt ID: Q9M426

Base Structure: X-ray

Registration Date: 2023-09-24

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	462
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8956586.037591
FMO2-HF: Nuclear repulsion	8774220.360133
FMO2-HF: Total energy	-182365.677458
FMO2-MP2: Total energy	-182900.018867

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:29:PHE)

Summations of interaction energy for fragment #1(A:29:PHE)

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.
-6.857	1.114	4.5	-3.857	-8.611	-0.011

Interaction energy analysis for fragmet #1(A:29:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.038 / q_NPA : 0.007

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	31	TYR	0	-0.030	-0.062	2.714	-3.579	0.730	1.704	-2.162	-3.850	-0.003
4	A	32	HIS	0	-0.059	-0.022	4.008	0.903	1.113	0.001	-0.037	-0.173	0.000
5	A	33	ARG	1	0.897	0.956	6.052	1.257	1.257	0.000	0.000	0.000	0.000
6	A	34	ILE	0	-0.040	0.004	4.320	0.190	0.309	-0.001	-0.006	-0.112	0.000
7	A	35	ASP	-1	-0.837	-0.931	7.726	-0.220	-0.220	0.000	0.000	0.000	0.000
8	A	36	GLN	0	0.067	0.028	11.510	-0.055	-0.055	0.000	0.000	0.000	0.000
9	A	37	LYS	1	0.928	0.957	13.393	0.165	0.165	0.000	0.000	0.000	0.000
10	A	38	LEU	0	-0.001	0.008	9.984	0.029	0.029	0.000	0.000	0.000	0.000
11	A	39	LEU	0	0.025	0.004	7.494	0.035	0.035	0.000	0.000	0.000	0.000
12	A	40	GLN	0	0.029	0.027	11.463	0.004	0.004	0.000	0.000	0.000	0.000
13	A	41	ASN	0	-0.023	-0.010	14.541	0.030	0.030	0.000	0.000	0.000	0.000
14	A	42	ILE	0	0.015	0.013	8.818	0.016	0.016	0.000	0.000	0.000	0.000
15	A	43	VAL	0	0.020	0.001	12.645	0.027	0.027	0.000	0.000	0.000	0.000
16	A	44	TYR	0	-0.039	-0.017	14.560	0.032	0.032	0.000	0.000	0.000	0.000
17	A	45	ASP	-1	-0.789	-0.875	15.516	-0.088	-0.088	0.000	0.000	0.000	0.000
18	A	46	ALA	0	-0.011	-0.013	14.341	0.024	0.024	0.000	0.000	0.000	0.000
19	A	47	LEU	0	-0.033	0.002	16.464	0.022	0.022	0.000	0.000	0.000	0.000
20	A	48	VAL	0	0.041	0.025	19.562	0.016	0.016	0.000	0.000	0.000	0.000
21	A	49	TRP	0	0.009	0.005	18.556	0.008	0.008	0.000	0.000	0.000	0.000
22	A	50	SER	0	-0.012	-0.041	18.648	0.012	0.012	0.000	0.000	0.000	0.000
23	A	51	THR	0	-0.036	-0.017	21.175	0.007	0.007	0.000	0.000	0.000	0.000
24	A	52	LEU	0	-0.048	-0.020	23.813	0.007	0.007	0.000	0.000	0.000	0.000
25	A	53	ASN	0	-0.054	-0.020	22.425	0.015	0.015	0.000	0.000	0.000	0.000
26	A	54	CYS	0	-0.034	-0.011	24.893	0.004	0.004	0.000	0.000	0.000	0.000
27	A	55	LEU	0	-0.003	0.007	18.376	0.004	0.004	0.000	0.000	0.000	0.000
28	A	56	LEU	0	-0.036	-0.017	22.789	-0.015	-0.015	0.000	0.000	0.000	0.000
29	A	57	VAL	0	0.002	0.002	24.888	0.007	0.007	0.000	0.000	0.000	0.000
30	A	58	GLY	0	-0.024	-0.027	27.536	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	59	ASP	-1	-0.777	-0.897	28.706	-0.109	-0.109	0.000	0.000	0.000	0.000
32	A	60	LYS	1	0.858	0.910	26.142	0.122	0.122	0.000	0.000	0.000	0.000
33	A	61	SER	0	-0.009	0.005	30.326	0.002	0.002	0.000	0.000	0.000	0.000
34	A	62	VAL	0	0.002	0.016	32.135	0.005	0.005	0.000	0.000	0.000	0.000
35	A	63	GLN	0	0.076	0.030	34.363	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	64	ARG	1	0.946	0.957	37.739	0.045	0.045	0.000	0.000	0.000	0.000
37	A	65	SER	0	0.003	0.016	32.733	0.004	0.004	0.000	0.000	0.000	0.000
38	A	66	GLY	0	0.029	0.009	34.049	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	67	ARG	1	0.940	0.979	35.323	0.046	0.046	0.000	0.000	0.000	0.000
40	A	68	VAL	0	-0.067	-0.032	38.122	0.003	0.003	0.000	0.000	0.000	0.000
41	A	69	PRO	0	0.079	0.028	35.739	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	70	GLY	0	-0.021	-0.007	34.593	0.001	0.001	0.000	0.000	0.000	0.000
43	A	71	VAL	0	-0.046	-0.022	35.334	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	72	GLY	0	-0.005	-0.006	32.896	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	73	LEU	0	0.003	0.008	28.862	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	74	VAL	0	0.012	0.020	24.015	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	75	HIS	0	0.023	0.008	18.865	0.005	0.005	0.000	0.000	0.000	0.000
48	A	76	LEU	0	0.010	-0.007	20.402	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	77	PRO	0	-0.021	-0.004	19.072	-0.014	-0.014	0.000	0.000	0.000	0.000
50	A	78	LEU	0	0.014	0.010	14.200	0.016	0.016	0.000	0.000	0.000	0.000
51	A	79	SER	0	0.012	0.006	9.585	-0.095	-0.095	0.000	0.000	0.000	0.000
52	A	80	LEU	0	0.018	0.017	8.940	0.091	0.091	0.000	0.000	0.000	0.000
53	A	81	LEU	0	-0.034	-0.027	5.398	0.140	0.140	0.000	0.000	0.000	0.000
54	A	82	PRO	0	-0.044	0.017	7.173	-0.189	-0.189	0.000	0.000	0.000	0.000
55	A	83	GLY	0	0.078	0.050	5.122	0.099	0.099	0.000	0.000	0.000	0.000
56	A	84	PRO	0	0.008	-0.008	3.963	0.114	0.306	-0.001	-0.018	-0.173	0.000
57	A	85	PHE	0	0.045	0.004	6.613	-0.279	-0.279	0.000	0.000	0.000	0.000
58	A	86	PRO	0	0.051	0.024	10.299	0.140	0.140	0.000	0.000	0.000	0.000
59	A	87	GLU	-1	-0.849	-0.948	12.281	0.304	0.304	0.000	0.000	0.000	0.000
60	A	88	SER	0	-0.021	-0.023	14.815	-0.041	-0.041	0.000	0.000	0.000	0.000
61	A	89	HIS	0	0.018	0.003	15.400	-0.009	-0.009	0.000	0.000	0.000	0.000
62	A	90	TRP	0	0.026	0.009	15.084	-0.023	-0.023	0.000	0.000	0.000	0.000
63	A	91	LYS	1	0.887	0.940	17.044	-0.262	-0.262	0.000	0.000	0.000	0.000
64	A	92	GLN	0	0.051	0.034	20.209	-0.026	-0.026	0.000	0.000	0.000	0.000
65	A	93	GLY	0	0.023	0.013	20.284	-0.017	-0.017	0.000	0.000	0.000	0.000
66	A	94	CYS	0	-0.093	-0.039	21.208	-0.012	-0.012	0.000	0.000	0.000	0.000
67	A	95	GLU	-1	-0.902	-0.982	22.877	0.097	0.097	0.000	0.000	0.000	0.000
68	A	96	LEU	0	0.016	-0.004	23.985	-0.010	-0.010	0.000	0.000	0.000	0.000
69	A	97	ALA	0	-0.032	0.025	25.371	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	98	PRO	0	0.021	0.018	27.184	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	99	ILE	0	-0.024	-0.019	29.236	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	100	PHE	0	0.035	-0.002	26.366	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	101	ASN	0	-0.067	-0.038	30.571	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	102	GLU	-1	-0.860	-0.916	32.835	0.021	0.021	0.000	0.000	0.000	0.000
75	A	103	LEU	0	-0.007	0.006	32.761	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	104	VAL	0	-0.024	-0.015	32.760	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	105	ASP	-1	-0.735	-0.841	35.781	0.011	0.011	0.000	0.000	0.000	0.000
78	A	106	ARG	1	0.899	0.940	38.737	-0.021	-0.021	0.000	0.000	0.000	0.000
79	A	107	VAL	0	-0.010	-0.006	37.435	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	108	SER	0	-0.110	-0.066	39.724	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	109	LEU	0	-0.019	-0.016	41.377	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	110	ASP	-1	-0.893	-0.933	43.736	0.005	0.005	0.000	0.000	0.000	0.000
83	A	111	GLY	0	0.056	0.009	45.138	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	112	LYS	1	0.962	0.968	47.193	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	113	PHE	0	0.049	0.031	39.880	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	114	LEU	0	0.034	0.032	40.574	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	115	GLN	0	0.024	0.008	43.927	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	116	GLU	-1	-0.980	-0.992	46.518	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	117	SER	0	0.084	0.027	41.920	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	118	LEU	0	0.015	0.010	39.925	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	119	SER	0	-0.055	-0.035	43.818	0.000	0.000	0.000	0.000	0.000	0.000
92	A	120	ARG	1	0.820	0.927	45.814	0.007	0.007	0.000	0.000	0.000	0.000
93	A	121	THR	0	0.038	0.016	43.983	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	122	LYS	1	0.748	0.869	38.137	0.022	0.022	0.000	0.000	0.000	0.000
95	A	123	ASN	0	0.007	0.010	43.134	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	124	ALA	0	-0.035	-0.027	44.654	0.000	0.000	0.000	0.000	0.000	0.000
97	A	125	ASP	-1	-0.719	-0.846	40.860	-0.026	-0.026	0.000	0.000	0.000	0.000
98	A	126	GLU	-1	-0.879	-0.950	43.536	-0.027	-0.027	0.000	0.000	0.000	0.000
99	A	127	PHE	0	0.018	0.009	38.175	0.001	0.001	0.000	0.000	0.000	0.000
100	A	128	THR	0	0.011	-0.021	40.193	0.002	0.002	0.000	0.000	0.000	0.000
101	A	129	SER	0	-0.038	-0.011	42.452	0.002	0.002	0.000	0.000	0.000	0.000
102	A	130	ARG	1	0.864	0.933	45.290	0.019	0.019	0.000	0.000	0.000	0.000
103	A	131	LEU	0	-0.038	-0.008	39.858	0.001	0.001	0.000	0.000	0.000	0.000
104	A	132	LEU	0	0.003	-0.009	44.472	0.002	0.002	0.000	0.000	0.000	0.000
105	A	133	ASP	-1	-0.914	-0.935	46.434	-0.010	-0.010	0.000	0.000	0.000	0.000
106	A	134	ILE	0	0.019	0.004	45.932	0.001	0.001	0.000	0.000	0.000	0.000
107	A	135	HIS	0	-0.060	-0.021	45.497	0.002	0.002	0.000	0.000	0.000	0.000
108	A	136	SER	0	0.000	-0.023	47.525	0.001	0.001	0.000	0.000	0.000	0.000
109	A	137	LYS	1	0.925	0.970	50.950	0.011	0.011	0.000	0.000	0.000	0.000
110	A	138	MET	0	-0.028	-0.003	48.033	0.000	0.000	0.000	0.000	0.000	0.000
111	A	139	LEU	0	-0.032	-0.024	48.676	0.001	0.001	0.000	0.000	0.000	0.000
112	A	140	GLN	0	-0.082	-0.036	51.928	0.001	0.001	0.000	0.000	0.000	0.000
113	A	141	ILE	0	-0.031	-0.013	53.376	0.001	0.001	0.000	0.000	0.000	0.000
114	A	142	ASN	0	-0.053	-0.007	53.278	0.001	0.001	0.000	0.000	0.000	0.000
115	A	143	LYS	1	0.872	0.950	49.858	0.002	0.002	0.000	0.000	0.000	0.000
116	A	144	LYS	1	0.898	0.924	51.451	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	145	GLU	-1	-0.910	-0.948	44.632	0.004	0.004	0.000	0.000	0.000	0.000
118	A	146	ASP	-1	-0.821	-0.907	47.413	0.010	0.010	0.000	0.000	0.000	0.000
119	A	147	ILE	0	-0.018	-0.003	43.354	0.001	0.001	0.000	0.000	0.000	0.000
120	A	148	ARG	1	0.912	0.973	40.960	-0.012	-0.012	0.000	0.000	0.000	0.000
121	A	149	MET	0	-0.017	-0.032	36.369	0.002	0.002	0.000	0.000	0.000	0.000
122	A	150	GLY	0	0.007	0.009	34.932	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	151	ILE	0	-0.023	-0.012	30.181	0.003	0.003	0.000	0.000	0.000	0.000
124	A	152	VAL	0	-0.005	0.012	29.116	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	153	ARG	1	0.755	0.826	22.628	0.030	0.030	0.000	0.000	0.000	0.000
126	A	154	SER	0	0.047	0.053	24.873	-0.010	-0.010	0.000	0.000	0.000	0.000
127	A	155	ASP	-1	-0.734	-0.818	21.460	-0.021	-0.021	0.000	0.000	0.000	0.000
128	A	156	TYR	0	0.041	0.006	18.861	0.003	0.003	0.000	0.000	0.000	0.000
129	A	157	MET	0	-0.018	-0.014	16.806	-0.014	-0.014	0.000	0.000	0.000	0.000
130	A	158	ILE	0	-0.012	0.002	12.406	0.027	0.027	0.000	0.000	0.000	0.000
131	A	159	ASP	-1	-0.762	-0.864	15.902	-0.048	-0.048	0.000	0.000	0.000	0.000
132	A	160	GLU	-1	-0.906	-0.966	12.264	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	161	LYS	1	0.942	0.977	16.340	0.019	0.019	0.000	0.000	0.000	0.000
134	A	162	THR	0	-0.092	-0.068	19.781	0.016	0.016	0.000	0.000	0.000	0.000
135	A	163	LYS	1	0.904	0.950	13.717	-0.044	-0.044	0.000	0.000	0.000	0.000
136	A	164	SER	0	0.025	0.020	17.592	0.033	0.033	0.000	0.000	0.000	0.000
137	A	165	LEU	0	-0.022	0.000	17.648	-0.009	-0.009	0.000	0.000	0.000	0.000
138	A	166	LEU	0	-0.003	-0.006	19.347	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	167	GLN	0	-0.006	-0.025	21.268	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	168	ILE	0	-0.081	-0.050	20.164	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	169	GLU	-1	-0.917	-0.960	24.207	-0.036	-0.036	0.000	0.000	0.000	0.000
142	A	170	MET	0	-0.033	0.011	25.865	0.009	0.009	0.000	0.000	0.000	0.000
143	A	171	ASN	0	-0.046	-0.024	25.311	-0.008	-0.008	0.000	0.000	0.000	0.000
144	A	172	THR	0	-0.016	-0.043	29.265	0.003	0.003	0.000	0.000	0.000	0.000
145	A	173	ILE	0	0.014	-0.001	32.358	0.002	0.002	0.000	0.000	0.000	0.000
146	A	174	SER	0	-0.014	0.006	32.047	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	175	THR	0	-0.035	0.000	26.548	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	176	SER	0	-0.031	-0.017	26.185	0.002	0.002	0.000	0.000	0.000	0.000
149	A	177	PHE	0	-0.026	-0.055	21.755	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	178	ALA	0	0.057	0.060	22.667	0.003	0.003	0.000	0.000	0.000	0.000
151	A	179	LEU	0	0.002	-0.012	23.863	0.007	0.007	0.000	0.000	0.000	0.000
152	A	180	ILE	0	0.036	0.016	20.214	0.003	0.003	0.000	0.000	0.000	0.000
153	A	181	GLY	0	0.003	-0.007	18.920	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	182	CYS	0	-0.055	-0.020	18.596	0.009	0.009	0.000	0.000	0.000	0.000
155	A	183	LEU	0	0.023	0.004	20.098	0.010	0.010	0.000	0.000	0.000	0.000
156	A	184	MET	0	-0.028	0.007	14.157	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	185	THR	0	-0.012	-0.013	15.359	0.003	0.003	0.000	0.000	0.000	0.000
158	A	186	GLY	0	-0.021	-0.006	15.876	0.022	0.022	0.000	0.000	0.000	0.000
159	A	187	LEU	0	0.064	0.035	14.420	0.009	0.009	0.000	0.000	0.000	0.000
160	A	188	HIS	1	0.786	0.866	11.234	0.096	0.096	0.000	0.000	0.000	0.000
161	A	189	LYS	1	0.869	0.938	11.977	-0.158	-0.158	0.000	0.000	0.000	0.000
162	A	190	SER	0	0.021	0.015	13.835	0.010	0.010	0.000	0.000	0.000	0.000
163	A	191	LEU	0	-0.015	-0.009	11.479	0.004	0.004	0.000	0.000	0.000	0.000
164	A	192	LEU	0	0.004	-0.004	7.289	0.001	0.001	0.000	0.000	0.000	0.000
165	A	193	SER	0	-0.125	-0.049	10.287	0.002	0.002	0.000	0.000	0.000	0.000
166	A	194	GLN	0	0.000	0.012	13.028	0.012	0.012	0.000	0.000	0.000	0.000
167	A	195	TYR	0	-0.058	-0.069	9.987	-0.017	-0.017	0.000	0.000	0.000	0.000
168	A	196	GLY	0	0.004	0.005	6.943	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	197	LYS	1	0.953	0.966	6.471	-0.180	-0.180	0.000	0.000	0.000	0.000
170	A	198	PHE	0	-0.023	-0.003	7.485	-0.015	-0.015	0.000	0.000	0.000	0.000
171	A	199	LEU	0	0.016	0.005	4.352	-0.141	0.059	-0.001	-0.014	-0.185	0.000
172	A	200	GLY	0	0.013	0.030	2.825	-2.128	-0.608	0.329	-0.732	-1.117	-0.009
173	A	201	LEU	0	-0.055	-0.022	2.133	-2.021	-0.769	2.471	-0.860	-2.864	0.001
174	A	202	ASN	0	0.014	-0.008	4.722	-0.092	-0.073	-0.001	-0.005	-0.012	0.000
175	A	203	SER	0	0.111	0.042	8.447	0.103	0.103	0.000	0.000	0.000	0.000
176	A	204	ASN	0	-0.067	-0.033	11.036	0.048	0.048	0.000	0.000	0.000	0.000
177	A	205	ARG	1	0.908	0.959	8.466	-0.656	-0.656	0.000	0.000	0.000	0.000
178	A	206	VAL	0	0.018	0.023	10.398	0.035	0.035	0.000	0.000	0.000	0.000
179	A	207	PRO	0	-0.016	0.009	12.385	-0.040	-0.040	0.000	0.000	0.000	0.000
180	A	208	ALA	0	0.022	0.003	15.762	-0.030	-0.030	0.000	0.000	0.000	0.000
181	A	209	ASN	0	0.017	-0.006	18.592	0.000	0.000	0.000	0.000	0.000	0.000
182	A	210	ASN	0	0.053	0.033	20.808	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	211	ALA	0	0.051	0.040	23.147	-0.007	-0.007	0.000	0.000	0.000	0.000
184	A	212	VAL	0	-0.020	-0.016	24.948	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	213	ASP	-1	-0.876	-0.950	27.371	0.023	0.023	0.000	0.000	0.000	0.000
186	A	214	GLN	0	-0.010	0.004	27.288	0.000	0.000	0.000	0.000	0.000	0.000
187	A	215	SER	0	0.007	0.008	28.569	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	216	ALA	0	0.008	0.009	30.924	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	217	GLU	-1	-0.876	-0.939	32.752	0.024	0.024	0.000	0.000	0.000	0.000
190	A	218	ALA	0	0.010	-0.008	33.597	0.000	0.000	0.000	0.000	0.000	0.000
191	A	219	LEU	0	-0.026	-0.016	34.863	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	220	ALA	0	0.013	0.009	37.268	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	221	LYS	1	0.933	0.961	35.274	-0.030	-0.030	0.000	0.000	0.000	0.000
194	A	222	ALA	0	0.034	0.024	39.620	0.000	0.000	0.000	0.000	0.000	0.000
195	A	223	TRP	0	-0.038	-0.042	41.425	0.000	0.000	0.000	0.000	0.000	0.000
196	A	224	SER	0	-0.009	-0.006	43.010	0.000	0.000	0.000	0.000	0.000	0.000
197	A	225	GLU	-1	-0.934	-0.962	43.164	0.016	0.016	0.000	0.000	0.000	0.000
198	A	226	TYR	0	-0.062	-0.040	45.607	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	227	ASN	0	-0.022	0.004	47.617	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	228	ASN	0	0.030	0.015	48.991	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	229	PRO	0	0.024	0.002	48.829	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	230	ARG	1	0.924	0.958	49.720	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	231	ALA	0	-0.036	-0.005	48.397	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	232	ALA	0	-0.030	-0.009	45.308	0.001	0.001	0.000	0.000	0.000	0.000
205	A	233	ILE	0	0.014	0.004	39.477	0.000	0.000	0.000	0.000	0.000	0.000
206	A	234	LEU	0	0.022	0.016	42.638	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	235	VAL	0	-0.038	-0.036	36.235	0.001	0.001	0.000	0.000	0.000	0.000
208	A	236	VAL	0	0.000	0.013	39.031	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	237	VAL	0	-0.011	-0.011	36.596	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	238	GLN	0	0.024	0.003	32.858	0.001	0.001	0.000	0.000	0.000	0.000
211	A	239	VAL	0	-0.005	-0.012	37.744	0.000	0.000	0.000	0.000	0.000	0.000
212	A	240	GLU	-1	-0.926	-0.962	35.886	-0.049	-0.049	0.000	0.000	0.000	0.000
213	A	241	GLU	-1	-0.874	-0.955	31.544	-0.050	-0.050	0.000	0.000	0.000	0.000
214	A	242	ARG	1	0.850	0.926	30.395	0.066	0.066	0.000	0.000	0.000	0.000
215	A	243	ASN	0	-0.014	0.000	27.143	-0.007	-0.007	0.000	0.000	0.000	0.000
216	A	244	MET	0	-0.008	0.008	29.485	0.007	0.007	0.000	0.000	0.000	0.000
217	A	245	TYR	0	0.061	0.018	29.176	0.007	0.007	0.000	0.000	0.000	0.000
218	A	246	GLU	-1	-0.669	-0.796	25.783	-0.029	-0.029	0.000	0.000	0.000	0.000
219	A	247	GLN	0	-0.003	0.001	29.340	0.003	0.003	0.000	0.000	0.000	0.000
220	A	248	HIS	0	0.002	-0.019	32.811	0.006	0.006	0.000	0.000	0.000	0.000
221	A	249	TYR	0	0.039	0.023	28.424	0.002	0.002	0.000	0.000	0.000	0.000
222	A	250	ILE	0	0.022	0.007	29.941	0.004	0.004	0.000	0.000	0.000	0.000
223	A	251	SER	0	0.009	-0.003	33.125	0.002	0.002	0.000	0.000	0.000	0.000
224	A	252	ALA	0	-0.059	-0.018	34.315	0.002	0.002	0.000	0.000	0.000	0.000
225	A	253	LEU	0	0.012	0.018	30.381	0.002	0.002	0.000	0.000	0.000	0.000
226	A	254	LEU	0	-0.010	-0.023	34.998	0.002	0.002	0.000	0.000	0.000	0.000
227	A	255	ARG	1	0.924	0.971	37.973	0.009	0.009	0.000	0.000	0.000	0.000
228	A	256	GLU	-1	-0.926	-0.962	37.282	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	257	LYS	1	0.888	0.959	33.630	-0.021	-0.021	0.000	0.000	0.000	0.000
230	A	258	HIS	0	-0.058	-0.051	34.818	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	259	HIS	0	-0.013	0.020	39.952	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	260	ILE	0	-0.010	0.003	40.705	0.000	0.000	0.000	0.000	0.000	0.000
233	A	261	ARG	1	0.926	0.965	41.908	0.002	0.002	0.000	0.000	0.000	0.000
234	A	262	SER	0	-0.006	-0.008	40.120	0.000	0.000	0.000	0.000	0.000	0.000
235	A	263	ILE	0	0.007	0.017	42.369	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	264	ARG	1	0.922	0.968	36.873	0.029	0.029	0.000	0.000	0.000	0.000
237	A	265	LYS	1	0.810	0.893	41.503	0.016	0.016	0.000	0.000	0.000	0.000
238	A	266	THR	0	-0.007	0.004	41.104	0.000	0.000	0.000	0.000	0.000	0.000
239	A	267	LEU	0	0.021	-0.005	41.463	0.002	0.002	0.000	0.000	0.000	0.000
240	A	268	THR	0	0.002	-0.020	44.423	0.002	0.002	0.000	0.000	0.000	0.000
241	A	269	GLU	-1	-0.813	-0.901	44.812	-0.021	-0.021	0.000	0.000	0.000	0.000
242	A	270	ILE	0	-0.008	-0.012	43.726	0.002	0.002	0.000	0.000	0.000	0.000
243	A	271	ASP	-1	-0.831	-0.871	48.174	-0.015	-0.015	0.000	0.000	0.000	0.000
244	A	272	GLN	0	-0.061	-0.026	50.391	0.001	0.001	0.000	0.000	0.000	0.000
245	A	273	GLU	-1	-0.826	-0.890	49.607	-0.015	-0.015	0.000	0.000	0.000	0.000
246	A	274	GLY	0	-0.020	-0.006	51.331	0.001	0.001	0.000	0.000	0.000	0.000
247	A	275	LYS	1	0.917	0.955	52.152	0.007	0.007	0.000	0.000	0.000	0.000
248	A	276	ILE	0	-0.024	-0.005	53.399	0.000	0.000	0.000	0.000	0.000	0.000
249	A	277	LEU	0	-0.037	-0.029	54.786	0.000	0.000	0.000	0.000	0.000	0.000
250	A	278	PRO	0	0.011	-0.011	57.655	0.000	0.000	0.000	0.000	0.000	0.000
251	A	279	ASP	-1	-0.831	-0.864	56.961	0.000	0.000	0.000	0.000	0.000	0.000
252	A	280	GLY	0	0.022	0.016	55.365	0.001	0.001	0.000	0.000	0.000	0.000
253	A	281	THR	0	-0.063	-0.070	52.148	0.000	0.000	0.000	0.000	0.000	0.000
254	A	282	LEU	0	0.007	0.022	47.186	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	283	SER	0	-0.042	-0.031	51.224	0.000	0.000	0.000	0.000	0.000	0.000
256	A	284	VAL	0	0.024	-0.006	47.609	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	285	ASP	-1	-0.830	-0.901	49.885	-0.013	-0.013	0.000	0.000	0.000	0.000
258	A	286	GLY	0	-0.006	0.000	51.782	0.000	0.000	0.000	0.000	0.000	0.000
259	A	287	GLN	0	-0.099	-0.055	49.079	0.001	0.001	0.000	0.000	0.000	0.000
260	A	288	ALA	0	0.002	0.012	50.795	0.000	0.000	0.000	0.000	0.000	0.000
261	A	289	ILE	0	-0.032	-0.017	45.510	0.000	0.000	0.000	0.000	0.000	0.000
262	A	290	SER	0	0.028	0.008	46.139	0.000	0.000	0.000	0.000	0.000	0.000
263	A	291	VAL	0	-0.013	0.008	40.257	0.001	0.001	0.000	0.000	0.000	0.000
264	A	292	VAL	0	0.026	0.013	41.294	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	293	TYR	0	0.035	0.008	31.687	0.000	0.000	0.000	0.000	0.000	0.000
266	A	294	PHE	0	0.017	-0.002	36.967	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	295	ARG	1	0.794	0.886	28.901	0.026	0.026	0.000	0.000	0.000	0.000
268	A	296	ALA	0	0.050	0.022	34.574	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	297	GLY	0	-0.025	-0.024	36.587	0.003	0.003	0.000	0.000	0.000	0.000
270	A	298	TYR	0	0.003	0.005	31.860	0.001	0.001	0.000	0.000	0.000	0.000
271	A	299	THR	0	0.027	0.003	34.514	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	300	PRO	0	0.044	0.012	36.519	0.001	0.001	0.000	0.000	0.000	0.000
273	A	301	LYS	1	0.924	0.955	35.510	0.054	0.054	0.000	0.000	0.000	0.000
274	A	302	ASP	-1	-0.813	-0.884	37.235	-0.035	-0.035	0.000	0.000	0.000	0.000
275	A	303	TYR	0	-0.088	-0.048	40.026	0.003	0.003	0.000	0.000	0.000	0.000
276	A	304	PRO	0	0.002	0.012	43.009	0.000	0.000	0.000	0.000	0.000	0.000
277	A	305	SER	0	-0.036	-0.024	45.279	0.001	0.001	0.000	0.000	0.000	0.000
278	A	306	GLU	-1	-0.805	-0.924	48.083	-0.018	-0.018	0.000	0.000	0.000	0.000
279	A	307	SER	0	-0.082	-0.035	49.280	0.001	0.001	0.000	0.000	0.000	0.000
280	A	308	GLU	-1	-0.761	-0.907	44.163	-0.023	-0.023	0.000	0.000	0.000	0.000
281	A	309	TRP	0	0.010	-0.005	43.377	0.001	0.001	0.000	0.000	0.000	0.000
282	A	310	ARG	1	0.870	0.932	47.911	0.017	0.017	0.000	0.000	0.000	0.000
283	A	311	ALA	0	0.007	0.018	46.885	0.001	0.001	0.000	0.000	0.000	0.000
284	A	312	ARG	1	0.894	0.946	40.326	0.015	0.015	0.000	0.000	0.000	0.000
285	A	313	LEU	0	0.008	-0.007	46.178	0.002	0.002	0.000	0.000	0.000	0.000
286	A	314	LEU	0	-0.021	0.003	49.310	0.002	0.002	0.000	0.000	0.000	0.000
287	A	315	MET	0	0.001	0.001	43.586	0.001	0.001	0.000	0.000	0.000	0.000
288	A	316	GLU	-1	-0.827	-0.919	44.569	-0.004	-0.004	0.000	0.000	0.000	0.000
289	A	317	GLN	0	0.006	-0.018	47.597	0.002	0.002	0.000	0.000	0.000	0.000
290	A	318	SER	0	-0.009	0.008	50.041	0.001	0.001	0.000	0.000	0.000	0.000
291	A	319	SER	0	-0.031	-0.044	50.044	0.000	0.000	0.000	0.000	0.000	0.000
292	A	320	ALA	0	-0.009	0.027	46.180	0.001	0.001	0.000	0.000	0.000	0.000
293	A	321	ILE	0	0.036	0.026	41.850	0.000	0.000	0.000	0.000	0.000	0.000
294	A	322	LYS	1	0.816	0.926	41.680	0.001	0.001	0.000	0.000	0.000	0.000
295	A	323	CYS	0	-0.060	-0.006	36.082	0.002	0.002	0.000	0.000	0.000	0.000
296	A	324	PRO	0	0.005	-0.010	36.047	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	325	THR	0	0.084	0.027	38.507	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	326	ILE	0	-0.034	-0.030	40.301	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	327	SER	0	0.041	0.027	41.479	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	328	TYR	0	0.018	-0.029	36.154	0.000	0.000	0.000	0.000	0.000	0.000
301	A	329	HIS	0	-0.011	0.021	36.806	0.001	0.001	0.000	0.000	0.000	0.000
302	A	330	LEU	0	-0.012	-0.019	37.089	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	331	VAL	0	0.016	0.024	34.926	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	332	GLY	0	0.025	0.037	33.247	0.001	0.001	0.000	0.000	0.000	0.000
305	A	333	THR	0	-0.078	-0.043	33.240	-0.004	-0.004	0.000	0.000	0.000	0.000
306	A	334	LYS	1	0.926	0.942	32.388	0.038	0.038	0.000	0.000	0.000	0.000
307	A	335	LYS	1	0.871	0.958	34.271	0.012	0.012	0.000	0.000	0.000	0.000
308	A	336	ILE	0	-0.034	0.001	36.775	0.002	0.002	0.000	0.000	0.000	0.000
309	A	337	GLN	0	0.006	-0.020	31.137	0.004	0.004	0.000	0.000	0.000	0.000
310	A	338	GLN	0	-0.025	-0.019	33.208	0.004	0.004	0.000	0.000	0.000	0.000
311	A	339	GLU	-1	-0.862	-0.926	34.693	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	340	LEU	0	-0.001	-0.022	34.351	0.002	0.002	0.000	0.000	0.000	0.000
313	A	341	ALA	0	0.007	0.015	32.167	0.004	0.004	0.000	0.000	0.000	0.000
314	A	342	LYS	1	0.865	0.935	33.929	0.006	0.006	0.000	0.000	0.000	0.000
315	A	343	PRO	0	0.026	-0.007	36.804	0.003	0.003	0.000	0.000	0.000	0.000
316	A	344	GLY	0	0.010	0.011	38.559	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	345	VAL	0	-0.029	-0.006	38.569	0.000	0.000	0.000	0.000	0.000	0.000
318	A	346	LEU	0	0.033	0.026	33.786	0.001	0.001	0.000	0.000	0.000	0.000
319	A	347	GLU	-1	-0.848	-0.920	36.598	0.022	0.022	0.000	0.000	0.000	0.000
320	A	348	ARG	1	0.896	0.961	39.474	-0.006	-0.006	0.000	0.000	0.000	0.000
321	A	349	PHE	0	-0.049	-0.026	38.626	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	350	VAL	0	0.007	0.008	35.642	0.002	0.002	0.000	0.000	0.000	0.000
323	A	351	GLU	-1	-0.794	-0.883	38.890	0.022	0.022	0.000	0.000	0.000	0.000
324	A	352	ASN	0	-0.007	-0.002	36.415	0.002	0.002	0.000	0.000	0.000	0.000
325	A	353	LYS	1	1.018	0.975	36.549	-0.030	-0.030	0.000	0.000	0.000	0.000
326	A	354	ASP	-1	-0.867	-0.913	32.886	0.060	0.060	0.000	0.000	0.000	0.000
327	A	355	HIS	0	-0.080	-0.042	31.873	0.001	0.001	0.000	0.000	0.000	0.000
328	A	356	ILE	0	0.005	0.014	31.972	0.000	0.000	0.000	0.000	0.000	0.000
329	A	357	ALA	0	0.003	0.003	31.021	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	358	LYS	1	0.904	0.949	27.358	-0.080	-0.080	0.000	0.000	0.000	0.000
331	A	359	LEU	0	0.017	0.010	27.506	0.001	0.001	0.000	0.000	0.000	0.000
332	A	360	ARG	1	0.867	0.916	28.730	-0.022	-0.022	0.000	0.000	0.000	0.000
333	A	361	ALA	0	-0.023	0.003	25.492	-0.003	-0.003	0.000	0.000	0.000	0.000
334	A	362	CYS	0	-0.075	-0.016	23.984	0.000	0.000	0.000	0.000	0.000	0.000
335	A	363	PHE	0	-0.019	-0.006	25.117	-0.009	-0.009	0.000	0.000	0.000	0.000
336	A	364	ALA	0	0.005	0.010	25.451	0.002	0.002	0.000	0.000	0.000	0.000
337	A	365	GLY	0	-0.004	-0.010	27.126	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	366	LEU	0	0.002	-0.020	30.235	-0.006	-0.006	0.000	0.000	0.000	0.000
339	A	367	TRP	0	-0.007	-0.009	30.993	0.002	0.002	0.000	0.000	0.000	0.000
340	A	368	SER	0	-0.025	-0.018	36.420	-0.004	-0.004	0.000	0.000	0.000	0.000
341	A	369	LEU	0	0.004	-0.007	37.789	0.001	0.001	0.000	0.000	0.000	0.000
342	A	370	GLU	-1	-0.911	-0.958	40.740	-0.012	-0.012	0.000	0.000	0.000	0.000
343	A	371	ASP	-1	-0.877	-0.919	44.064	-0.003	-0.003	0.000	0.000	0.000	0.000
344	A	372	SER	0	-0.027	0.021	39.956	0.000	0.000	0.000	0.000	0.000	0.000
345	A	373	ASP	-1	-0.894	-0.971	38.336	0.001	0.001	0.000	0.000	0.000	0.000
346	A	374	ILE	0	-0.075	-0.043	39.229	0.003	0.003	0.000	0.000	0.000	0.000
347	A	375	VAL	0	0.005	-0.033	40.703	0.000	0.000	0.000	0.000	0.000	0.000
348	A	376	LYN	0	-0.030	-0.006	34.555	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	377	LYN	0	0.073	0.026	36.347	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	378	ALA	0	-0.075	-0.045	38.413	-0.002	-0.002	0.000	0.000	0.000	0.000
351	A	379	ILE	0	0.010	0.033	33.940	0.001	0.001	0.000	0.000	0.000	0.000
352	A	380	GLU	-1	-0.988	-0.986	34.962	-0.010	-0.010	0.000	0.000	0.000	0.000
353	A	381	ASN	0	-0.008	-0.034	30.367	-0.005	-0.005	0.000	0.000	0.000	0.000
354	A	382	PRO	0	0.069	0.045	30.677	0.001	0.001	0.000	0.000	0.000	0.000
355	A	383	GLU	-1	-0.916	-0.959	26.531	-0.046	-0.046	0.000	0.000	0.000	0.000
356	A	384	LEU	0	-0.072	-0.053	25.369	-0.004	-0.004	0.000	0.000	0.000	0.000
357	A	385	PHE	0	-0.047	-0.010	27.575	0.005	0.005	0.000	0.000	0.000	0.000
358	A	386	VAL	0	-0.038	-0.026	27.160	-0.008	-0.008	0.000	0.000	0.000	0.000
359	A	387	MET	0	-0.002	0.032	30.252	0.005	0.005	0.000	0.000	0.000	0.000
360	A	388	LYS	1	0.914	0.938	27.469	0.038	0.038	0.000	0.000	0.000	0.000
361	A	389	PRO	0	-0.030	0.005	33.234	0.004	0.004	0.000	0.000	0.000	0.000
362	A	390	GLN	0	-0.078	-0.094	35.532	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	391	ARG	1	1.009	1.040	38.328	0.016	0.016	0.000	0.000	0.000	0.000
364	A	392	GLU	-1	-0.711	-0.806	40.800	-0.021	-0.021	0.000	0.000	0.000	0.000
365	A	393	GLY	0	0.003	-0.012	39.456	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	394	GLY	0	0.039	0.031	37.698	-0.002	-0.002	0.000	0.000	0.000	0.000
367	A	395	GLY	0	-0.009	-0.040	33.553	0.001	0.001	0.000	0.000	0.000	0.000
368	A	396	ASN	0	-0.026	-0.001	32.162	-0.004	-0.004	0.000	0.000	0.000	0.000
369	A	397	ASN	0	0.011	-0.003	27.991	0.009	0.009	0.000	0.000	0.000	0.000
370	A	398	ILE	0	0.033	0.059	31.810	-0.004	-0.004	0.000	0.000	0.000	0.000
371	A	399	TYR	0	0.023	-0.017	26.130	0.001	0.001	0.000	0.000	0.000	0.000
372	A	400	GLY	0	0.007	-0.011	29.686	0.001	0.001	0.000	0.000	0.000	0.000
373	A	401	ASP	-1	-0.828	-0.905	30.896	-0.046	-0.046	0.000	0.000	0.000	0.000
374	A	402	GLU	-1	-0.877	-0.929	34.188	-0.051	-0.051	0.000	0.000	0.000	0.000
375	A	403	LEU	0	-0.076	-0.045	31.658	0.004	0.004	0.000	0.000	0.000	0.000
376	A	404	ARG	1	0.978	0.977	34.656	0.033	0.033	0.000	0.000	0.000	0.000
377	A	405	GLU	-1	-0.936	-0.975	36.893	-0.036	-0.036	0.000	0.000	0.000	0.000
378	A	406	THR	0	-0.029	-0.029	38.068	0.003	0.003	0.000	0.000	0.000	0.000
379	A	407	LEU	0	-0.011	-0.012	36.244	0.003	0.003	0.000	0.000	0.000	0.000
380	A	408	LEU	0	-0.052	0.012	40.396	0.003	0.003	0.000	0.000	0.000	0.000
381	A	409	LYS	1	0.876	0.929	42.380	0.011	0.011	0.000	0.000	0.000	0.000
382	A	410	LEU	0	-0.020	-0.026	43.434	0.001	0.001	0.000	0.000	0.000	0.000
383	A	411	GLN	0	-0.015	0.016	45.823	0.003	0.003	0.000	0.000	0.000	0.000
384	A	421	TYR	0	-0.058	-0.073	37.030	0.000	0.000	0.000	0.000	0.000	0.000
385	A	422	ILE	0	-0.048	-0.008	33.447	0.003	0.003	0.000	0.000	0.000	0.000
386	A	423	LEU	0	0.070	0.036	33.256	-0.005	-0.005	0.000	0.000	0.000	0.000
387	A	424	MET	0	-0.029	0.000	28.123	0.002	0.002	0.000	0.000	0.000	0.000
388	A	425	GLN	0	0.049	0.038	24.036	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	426	ARG	1	0.873	0.951	23.669	0.074	0.074	0.000	0.000	0.000	0.000
390	A	427	ILE	0	-0.032	-0.015	19.990	0.006	0.006	0.000	0.000	0.000	0.000
391	A	428	PHE	0	-0.055	-0.040	18.627	-0.015	-0.015	0.000	0.000	0.000	0.000
392	A	429	PRO	0	0.023	0.024	15.306	0.018	0.018	0.000	0.000	0.000	0.000
393	A	430	ALA	0	0.040	0.032	10.586	-0.019	-0.019	0.000	0.000	0.000	0.000
394	A	431	THR	0	-0.043	-0.024	9.990	-0.064	-0.064	0.000	0.000	0.000	0.000
395	A	432	SER	0	0.023	-0.001	4.808	0.134	0.134	0.000	0.000	0.000	0.000
396	A	433	PRO	0	-0.030	0.010	4.793	0.235	0.385	-0.001	-0.023	-0.125	0.000
397	A	434	ALA	0	-0.008	0.000	5.849	-0.767	-0.767	0.000	0.000	0.000	0.000
398	A	435	ILE	0	0.042	0.007	7.322	0.064	0.064	0.000	0.000	0.000	0.000
399	A	436	LEU	0	-0.045	-0.008	9.817	0.116	0.116	0.000	0.000	0.000	0.000
400	A	437	VAL	0	0.064	0.022	13.348	0.015	0.015	0.000	0.000	0.000	0.000
401	A	438	ARG	1	0.857	0.898	15.840	0.253	0.253	0.000	0.000	0.000	0.000
402	A	439	ASP	-1	-0.954	-0.981	19.526	-0.145	-0.145	0.000	0.000	0.000	0.000
403	A	440	GLY	0	0.023	0.023	20.800	0.005	0.005	0.000	0.000	0.000	0.000
404	A	441	ASN	0	-0.011	0.011	19.271	-0.006	-0.006	0.000	0.000	0.000	0.000
405	A	442	TRP	0	-0.036	-0.036	12.163	-0.030	-0.030	0.000	0.000	0.000	0.000
406	A	443	ASP	-1	-0.797	-0.883	14.530	-0.404	-0.404	0.000	0.000	0.000	0.000
407	A	444	THR	0	-0.093	-0.042	10.024	-0.088	-0.088	0.000	0.000	0.000	0.000
408	A	445	GLY	0	0.035	0.007	10.954	0.130	0.130	0.000	0.000	0.000	0.000
409	A	446	HIS	0	0.003	0.013	9.620	-0.286	-0.286	0.000	0.000	0.000	0.000
410	A	447	VAL	0	-0.043	-0.027	9.525	0.170	0.170	0.000	0.000	0.000	0.000
411	A	448	ILE	0	0.021	0.016	11.216	-0.021	-0.021	0.000	0.000	0.000	0.000
412	A	449	SER	0	-0.013	-0.052	11.452	-0.034	-0.034	0.000	0.000	0.000	0.000
413	A	450	GLU	-1	-0.860	-0.897	13.581	-0.060	-0.060	0.000	0.000	0.000	0.000
414	A	451	ALA	0	-0.014	-0.006	15.331	-0.006	-0.006	0.000	0.000	0.000	0.000
415	A	452	GLY	0	0.069	0.031	17.094	0.004	0.004	0.000	0.000	0.000	0.000
416	A	453	ILE	0	-0.045	-0.029	18.664	0.008	0.008	0.000	0.000	0.000	0.000
417	A	454	PHE	0	-0.016	-0.017	22.109	-0.009	-0.009	0.000	0.000	0.000	0.000
418	A	455	GLY	0	0.025	0.032	25.282	0.011	0.011	0.000	0.000	0.000	0.000
419	A	456	THR	0	-0.088	-0.057	28.437	-0.007	-0.007	0.000	0.000	0.000	0.000
420	A	457	TYR	0	-0.022	-0.027	31.607	0.003	0.003	0.000	0.000	0.000	0.000
421	A	458	LEU	0	-0.008	-0.004	34.966	-0.004	-0.004	0.000	0.000	0.000	0.000
422	A	459	ARG	1	0.911	0.966	38.467	-0.015	-0.015	0.000	0.000	0.000	0.000
423	A	460	ASN	0	0.001	-0.007	41.647	-0.003	-0.003	0.000	0.000	0.000	0.000
424	A	461	LYS	1	0.836	0.895	45.338	-0.010	-0.010	0.000	0.000	0.000	0.000
425	A	462	ASP	-1	-0.894	-0.939	45.378	0.018	0.018	0.000	0.000	0.000	0.000
426	A	463	LYS	1	0.880	0.958	44.364	-0.015	-0.015	0.000	0.000	0.000	0.000
427	A	464	ILE	0	0.025	0.012	37.780	-0.002	-0.002	0.000	0.000	0.000	0.000
428	A	465	ILE	0	-0.023	-0.014	39.369	0.002	0.002	0.000	0.000	0.000	0.000
429	A	466	ILE	0	-0.066	-0.024	33.457	0.002	0.002	0.000	0.000	0.000	0.000
430	A	467	ASN	0	0.025	0.015	33.068	-0.003	-0.003	0.000	0.000	0.000	0.000
431	A	468	ASN	0	-0.037	-0.010	29.351	0.005	0.005	0.000	0.000	0.000	0.000
432	A	469	GLU	-1	-0.804	-0.904	23.275	0.085	0.085	0.000	0.000	0.000	0.000
433	A	470	SER	0	-0.066	-0.047	25.784	0.000	0.000	0.000	0.000	0.000	0.000
434	A	471	GLY	0	0.055	0.030	21.944	-0.010	-0.010	0.000	0.000	0.000	0.000
435	A	472	TYR	0	-0.055	-0.053	15.316	-0.002	-0.002	0.000	0.000	0.000	0.000
436	A	473	MET	0	-0.019	-0.003	18.405	-0.006	-0.006	0.000	0.000	0.000	0.000
437	A	474	VAL	0	-0.002	0.009	12.741	0.015	0.015	0.000	0.000	0.000	0.000
438	A	475	ARG	1	0.794	0.889	16.136	0.070	0.070	0.000	0.000	0.000	0.000
439	A	476	THR	0	0.016	-0.003	11.486	0.025	0.025	0.000	0.000	0.000	0.000
440	A	477	LYS	1	0.914	0.956	14.441	0.162	0.162	0.000	0.000	0.000	0.000
441	A	478	ILE	0	0.054	0.031	14.770	-0.032	-0.032	0.000	0.000	0.000	0.000
442	A	479	SER	0	0.045	0.018	14.600	0.059	0.059	0.000	0.000	0.000	0.000
443	A	480	SER	0	-0.033	-0.011	16.177	0.039	0.039	0.000	0.000	0.000	0.000
444	A	481	SER	0	-0.028	-0.001	17.431	0.023	0.023	0.000	0.000	0.000	0.000
445	A	482	TYR	0	0.012	-0.025	14.183	-0.034	-0.034	0.000	0.000	0.000	0.000
446	A	483	GLU	-1	-0.900	-0.937	19.031	-0.238	-0.238	0.000	0.000	0.000	0.000
447	A	484	GLY	0	-0.036	-0.010	19.356	0.013	0.013	0.000	0.000	0.000	0.000
448	A	485	GLY	0	-0.002	-0.015	19.838	0.023	0.023	0.000	0.000	0.000	0.000
449	A	486	VAL	0	-0.037	-0.025	20.878	-0.005	-0.005	0.000	0.000	0.000	0.000
450	A	487	LEU	0	0.005	0.001	23.698	0.011	0.011	0.000	0.000	0.000	0.000
451	A	488	PRO	0	-0.103	-0.008	22.810	0.001	0.001	0.000	0.000	0.000	0.000
452	A	489	GLY	0	0.124	0.055	24.158	0.010	0.010	0.000	0.000	0.000	0.000
453	A	490	PHE	0	-0.108	-0.096	20.678	0.005	0.005	0.000	0.000	0.000	0.000
454	A	491	GLY	0	0.032	0.019	18.393	0.002	0.002	0.000	0.000	0.000	0.000
455	A	492	VAL	0	-0.016	0.019	14.087	0.010	0.010	0.000	0.000	0.000	0.000
456	A	493	VAL	0	0.023	0.015	16.382	0.007	0.007	0.000	0.000	0.000	0.000
457	A	494	ASP	-1	-0.709	-0.849	10.576	-0.314	-0.314	0.000	0.000	0.000	0.000
458	A	495	THR	0	-0.079	-0.027	11.308	0.025	0.025	0.000	0.000	0.000	0.000
459	A	496	VAL	0	0.022	0.022	9.650	-0.042	-0.042	0.000	0.000	0.000	0.000
460	A	497	TYR	0	0.021	0.006	5.888	-0.134	-0.134	0.000	0.000	0.000	0.000
461	A	498	LEU	0	-0.056	-0.042	8.461	0.107	0.107	0.000	0.000	0.000	0.000
462	A	499	THR	0	0.022	0.043	7.964	0.351	0.351	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:29:PHE)