FMO DATABASE

FMODB ID: R5ML8

Calculation Name: 2BW3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2BW3

Chain ID: A

ChEMBL ID:

UniProt ID: Q25438

Base Structure: X-ray

Registration Date: 2023-03-13

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	OptHSide
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	518
LigandResidueName
LigandFragmentNumber	0
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10137910.013992
FMO2-HF: Nuclear repulsion	9929080.435142
FMO2-HF: Total energy	-208829.57885
FMO2-MP2: Total energy	-209436.316144

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:76:SER)

Summations of interaction energy for fragment #1(A:76:SER)

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.
1.518	4.727	0.515	-1.359	-2.366	-0.001

Interaction energy analysis for fragmet #1(A:76:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.044 / q_NPA : -0.001

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	78	MET	0	0.004	0.000	2.519	-0.880	2.028	0.516	-1.311	-2.113	-0.001
4	A	79	GLN	0	0.002	0.004	5.185	0.271	0.389	-0.001	-0.006	-0.111	0.000
5	A	80	SER	0	0.008	-0.021	7.654	-0.033	-0.033	0.000	0.000	0.000	0.000
6	A	81	ARG	1	0.833	0.916	3.580	2.208	2.391	0.000	-0.042	-0.142	0.000
7	A	82	GLU	-1	-0.793	-0.866	11.239	-0.094	-0.094	0.000	0.000	0.000	0.000
8	A	83	LEU	0	-0.055	-0.028	13.402	-0.071	-0.071	0.000	0.000	0.000	0.000
9	A	84	LYS	1	0.957	0.969	16.679	0.334	0.334	0.000	0.000	0.000	0.000
10	A	85	THR	0	0.002	0.013	20.157	0.015	0.015	0.000	0.000	0.000	0.000
11	A	86	VAL	0	-0.019	-0.013	23.000	-0.007	-0.007	0.000	0.000	0.000	0.000
12	A	87	SER	0	0.071	0.030	25.695	0.013	0.013	0.000	0.000	0.000	0.000
13	A	88	ALA	0	0.043	0.009	29.370	0.002	0.002	0.000	0.000	0.000	0.000
14	A	89	ASP	-1	-0.847	-0.931	31.811	-0.046	-0.046	0.000	0.000	0.000	0.000
15	A	90	CYS	0	-0.033	0.004	28.195	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	91	LYS	1	0.976	0.978	26.756	0.008	0.008	0.000	0.000	0.000	0.000
17	A	92	LYS	1	0.863	0.917	29.691	0.043	0.043	0.000	0.000	0.000	0.000
18	A	93	GLU	-1	-0.816	-0.892	32.402	-0.072	-0.072	0.000	0.000	0.000	0.000
19	A	94	ALA	0	-0.016	-0.012	28.269	0.000	0.000	0.000	0.000	0.000	0.000
20	A	95	ILE	0	0.013	0.009	30.353	0.003	0.003	0.000	0.000	0.000	0.000
21	A	96	GLU	-1	-0.803	-0.889	32.169	-0.033	-0.033	0.000	0.000	0.000	0.000
22	A	97	LYS	1	0.861	0.919	31.446	0.069	0.069	0.000	0.000	0.000	0.000
23	A	98	CYS	0	-0.026	-0.016	29.398	0.000	0.000	0.000	0.000	0.000	0.000
24	A	99	ALA	0	0.005	0.012	31.960	0.004	0.004	0.000	0.000	0.000	0.000
25	A	100	GLN	0	0.005	-0.011	34.282	0.002	0.002	0.000	0.000	0.000	0.000
26	A	101	TRP	0	-0.030	-0.005	28.883	0.000	0.000	0.000	0.000	0.000	0.000
27	A	102	VAL	0	-0.024	-0.025	32.949	0.002	0.002	0.000	0.000	0.000	0.000
28	A	103	VAL	0	0.014	0.013	35.427	0.003	0.003	0.000	0.000	0.000	0.000
29	A	104	ARG	1	0.893	0.939	38.163	0.048	0.048	0.000	0.000	0.000	0.000
30	A	105	ASP	-1	-0.777	-0.852	34.790	-0.037	-0.037	0.000	0.000	0.000	0.000
31	A	106	CYS	0	-0.031	-0.008	37.825	0.003	0.003	0.000	0.000	0.000	0.000
32	A	107	ARG	1	0.770	0.874	33.091	0.026	0.026	0.000	0.000	0.000	0.000
33	A	108	PRO	0	0.036	0.018	32.259	0.002	0.002	0.000	0.000	0.000	0.000
34	A	109	PHE	0	0.091	0.024	32.464	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	110	SER	0	0.002	-0.001	29.492	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	111	ALA	0	-0.024	-0.013	27.978	0.005	0.005	0.000	0.000	0.000	0.000
37	A	112	VAL	0	-0.010	-0.003	26.887	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	113	SER	0	-0.001	-0.005	24.154	0.001	0.001	0.000	0.000	0.000	0.000
39	A	114	GLY	0	-0.016	0.012	23.134	0.016	0.016	0.000	0.000	0.000	0.000
40	A	115	SER	0	0.062	0.020	18.103	-0.022	-0.022	0.000	0.000	0.000	0.000
41	A	116	GLY	0	0.035	0.018	18.924	-0.020	-0.020	0.000	0.000	0.000	0.000
42	A	117	PHE	0	0.002	-0.001	20.729	-0.031	-0.031	0.000	0.000	0.000	0.000
43	A	118	ILE	0	0.029	0.004	17.667	-0.024	-0.024	0.000	0.000	0.000	0.000
44	A	119	ASP	-1	-0.827	-0.907	15.410	-0.069	-0.069	0.000	0.000	0.000	0.000
45	A	120	MET	0	-0.030	-0.010	17.708	-0.044	-0.044	0.000	0.000	0.000	0.000
46	A	121	ILE	0	-0.002	-0.004	20.810	-0.023	-0.023	0.000	0.000	0.000	0.000
47	A	122	LYS	1	0.854	0.915	13.747	0.044	0.044	0.000	0.000	0.000	0.000
48	A	123	PHE	0	-0.007	0.008	17.665	-0.049	-0.049	0.000	0.000	0.000	0.000
49	A	124	PHE	0	0.036	0.002	18.576	-0.019	-0.019	0.000	0.000	0.000	0.000
50	A	125	ILE	0	-0.015	0.005	19.767	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	126	LYS	1	0.898	0.956	15.070	0.501	0.501	0.000	0.000	0.000	0.000
52	A	127	VAL	0	-0.008	-0.002	18.675	-0.018	-0.018	0.000	0.000	0.000	0.000
53	A	128	LYS	1	0.864	0.927	21.620	0.173	0.173	0.000	0.000	0.000	0.000
54	A	129	ALA	0	-0.047	-0.015	19.545	0.006	0.006	0.000	0.000	0.000	0.000
55	A	130	GLU	-1	-0.902	-0.937	19.167	-0.450	-0.450	0.000	0.000	0.000	0.000
56	A	131	TYR	0	-0.072	-0.058	21.817	0.020	0.020	0.000	0.000	0.000	0.000
57	A	132	GLY	0	0.029	0.034	25.157	0.019	0.019	0.000	0.000	0.000	0.000
58	A	133	GLU	-1	-0.931	-0.993	27.194	-0.137	-0.137	0.000	0.000	0.000	0.000
59	A	134	HIS	0	-0.015	0.006	29.465	0.009	0.009	0.000	0.000	0.000	0.000
60	A	135	VAL	0	-0.022	0.003	26.642	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	136	ASN	0	0.041	0.017	30.053	0.014	0.014	0.000	0.000	0.000	0.000
62	A	137	VAL	0	0.003	-0.020	29.452	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	138	GLU	-1	-0.924	-0.968	30.900	-0.104	-0.104	0.000	0.000	0.000	0.000
64	A	139	GLU	-1	-0.968	-0.973	31.992	-0.123	-0.123	0.000	0.000	0.000	0.000
65	A	140	LEU	0	-0.045	-0.014	24.564	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	141	LEU	0	-0.048	-0.016	27.423	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	142	PRO	0	0.001	0.017	26.723	0.006	0.006	0.000	0.000	0.000	0.000
68	A	143	SER	0	0.060	0.018	29.632	0.009	0.009	0.000	0.000	0.000	0.000
69	A	144	PRO	0	0.066	0.001	31.866	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	145	ILE	0	0.020	0.010	33.126	0.002	0.002	0.000	0.000	0.000	0.000
71	A	146	THR	0	0.029	0.003	29.050	0.004	0.004	0.000	0.000	0.000	0.000
72	A	147	LEU	0	0.034	0.031	26.943	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	148	SER	0	0.029	0.020	29.357	0.007	0.007	0.000	0.000	0.000	0.000
74	A	149	ARG	1	0.892	0.940	31.370	0.096	0.096	0.000	0.000	0.000	0.000
75	A	150	LYS	1	0.914	0.955	22.127	0.151	0.151	0.000	0.000	0.000	0.000
76	A	151	VAL	0	0.024	0.018	26.684	0.002	0.002	0.000	0.000	0.000	0.000
77	A	152	THR	0	-0.047	-0.035	27.826	0.010	0.010	0.000	0.000	0.000	0.000
78	A	153	SER	0	-0.021	-0.023	26.687	0.005	0.005	0.000	0.000	0.000	0.000
79	A	154	ASP	-1	-0.762	-0.856	22.309	-0.115	-0.115	0.000	0.000	0.000	0.000
80	A	155	ALA	0	0.025	0.012	24.904	0.010	0.010	0.000	0.000	0.000	0.000
81	A	156	LYS	1	0.910	0.952	26.974	0.045	0.045	0.000	0.000	0.000	0.000
82	A	157	GLU	-1	-0.852	-0.911	22.414	-0.112	-0.112	0.000	0.000	0.000	0.000
83	A	158	LYS	1	0.801	0.886	20.219	0.090	0.090	0.000	0.000	0.000	0.000
84	A	159	LYS	1	0.802	0.920	23.859	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	160	ALA	0	-0.038	-0.014	26.081	0.009	0.009	0.000	0.000	0.000	0.000
86	A	161	LEU	0	-0.044	-0.013	18.844	0.004	0.004	0.000	0.000	0.000	0.000
87	A	162	ILE	0	0.034	0.012	22.293	0.009	0.009	0.000	0.000	0.000	0.000
88	A	163	GLY	0	0.015	0.017	24.773	0.009	0.009	0.000	0.000	0.000	0.000
89	A	164	ARG	1	0.956	0.959	26.765	-0.023	-0.023	0.000	0.000	0.000	0.000
90	A	165	GLU	-1	-0.784	-0.863	22.584	0.166	0.166	0.000	0.000	0.000	0.000
91	A	166	ILE	0	0.015	0.006	26.894	0.004	0.004	0.000	0.000	0.000	0.000
92	A	167	LYS	1	0.833	0.903	29.363	-0.036	-0.036	0.000	0.000	0.000	0.000
93	A	168	SER	0	0.015	0.022	29.353	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	169	ALA	0	0.028	0.019	29.141	0.002	0.002	0.000	0.000	0.000	0.000
95	A	170	VAL	0	-0.040	-0.037	31.124	0.000	0.000	0.000	0.000	0.000	0.000
96	A	171	GLU	-1	-0.800	-0.888	34.542	0.057	0.057	0.000	0.000	0.000	0.000
97	A	172	LYS	1	0.815	0.908	32.926	-0.082	-0.082	0.000	0.000	0.000	0.000
98	A	173	ASP	-1	-0.818	-0.910	34.883	0.098	0.098	0.000	0.000	0.000	0.000
99	A	174	GLY	0	0.032	0.010	32.236	0.006	0.006	0.000	0.000	0.000	0.000
100	A	175	ALA	0	-0.031	0.000	31.958	0.007	0.007	0.000	0.000	0.000	0.000
101	A	176	SER	0	0.018	0.009	33.269	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	177	ALA	0	0.013	-0.007	33.861	0.001	0.001	0.000	0.000	0.000	0.000
103	A	178	THR	0	-0.007	0.026	34.508	0.000	0.000	0.000	0.000	0.000	0.000
104	A	179	ILE	0	-0.058	-0.045	36.492	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	180	ASP	-1	-0.803	-0.900	37.111	0.070	0.070	0.000	0.000	0.000	0.000
106	A	181	LEU	0	0.003	-0.002	39.364	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	182	TRP	0	-0.020	0.001	37.173	0.002	0.002	0.000	0.000	0.000	0.000
108	A	183	THR	0	0.001	-0.005	43.897	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	184	ASP	-1	-0.828	-0.903	43.881	0.027	0.027	0.000	0.000	0.000	0.000
110	A	185	ASN	0	0.016	-0.036	46.118	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	186	TYR	0	-0.033	0.007	46.054	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	187	ILE	0	-0.013	-0.018	43.991	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	188	LYS	1	0.814	0.922	47.441	-0.021	-0.021	0.000	0.000	0.000	0.000
114	A	189	ARG	1	0.898	0.945	45.082	-0.016	-0.016	0.000	0.000	0.000	0.000
115	A	190	ASN	0	0.024	0.020	45.973	0.003	0.003	0.000	0.000	0.000	0.000
116	A	191	PHE	0	0.005	-0.006	39.995	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	192	LEU	0	0.029	0.015	40.628	0.002	0.002	0.000	0.000	0.000	0.000
118	A	193	GLY	0	-0.005	-0.008	36.790	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	194	VAL	0	-0.019	-0.010	35.465	0.002	0.002	0.000	0.000	0.000	0.000
120	A	195	THR	0	-0.018	-0.031	30.053	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	196	LEU	0	0.009	0.020	29.579	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	197	HIS	0	0.010	-0.023	29.342	0.016	0.016	0.000	0.000	0.000	0.000
123	A	198	TYR	0	-0.039	-0.048	24.585	-0.016	-0.016	0.000	0.000	0.000	0.000
124	A	199	HIS	0	-0.035	-0.026	25.703	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	200	GLU	-1	-0.860	-0.911	20.653	0.242	0.242	0.000	0.000	0.000	0.000
126	A	201	ASN	0	-0.031	-0.028	21.184	0.039	0.039	0.000	0.000	0.000	0.000
127	A	202	ASN	0	0.042	0.006	20.865	-0.044	-0.044	0.000	0.000	0.000	0.000
128	A	203	GLU	-1	-0.878	-0.909	17.849	0.424	0.424	0.000	0.000	0.000	0.000
129	A	204	LEU	0	0.010	0.025	22.159	-0.025	-0.025	0.000	0.000	0.000	0.000
130	A	205	ARG	1	0.834	0.898	18.513	-0.292	-0.292	0.000	0.000	0.000	0.000
131	A	206	ASP	-1	-0.752	-0.845	24.848	0.151	0.151	0.000	0.000	0.000	0.000
132	A	207	LEU	0	-0.024	-0.014	23.880	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	208	ILE	0	-0.013	-0.013	27.526	-0.008	-0.008	0.000	0.000	0.000	0.000
134	A	209	LEU	0	-0.020	-0.021	29.877	-0.008	-0.008	0.000	0.000	0.000	0.000
135	A	210	GLY	0	-0.009	-0.017	32.393	-0.010	-0.010	0.000	0.000	0.000	0.000
136	A	211	LEU	0	-0.032	0.004	34.874	0.006	0.006	0.000	0.000	0.000	0.000
137	A	212	LYS	1	0.776	0.893	36.722	-0.026	-0.026	0.000	0.000	0.000	0.000
138	A	213	SER	0	0.009	0.027	40.185	0.002	0.002	0.000	0.000	0.000	0.000
139	A	214	LEU	0	-0.025	-0.045	42.697	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	215	ASP	-1	-0.857	-0.922	46.079	0.013	0.013	0.000	0.000	0.000	0.000
141	A	216	PHE	0	0.035	0.007	48.988	0.001	0.001	0.000	0.000	0.000	0.000
142	A	217	GLU	-1	-0.898	-0.943	51.760	0.014	0.014	0.000	0.000	0.000	0.000
143	A	218	ARG	1	0.775	0.900	50.068	-0.010	-0.010	0.000	0.000	0.000	0.000
144	A	219	SER	0	0.009	-0.008	49.556	0.002	0.002	0.000	0.000	0.000	0.000
145	A	220	THR	0	0.041	0.013	50.533	0.003	0.003	0.000	0.000	0.000	0.000
146	A	221	ALA	0	0.025	0.016	50.465	0.001	0.001	0.000	0.000	0.000	0.000
147	A	222	GLU	-1	-0.811	-0.915	49.823	0.028	0.028	0.000	0.000	0.000	0.000
148	A	223	ASN	0	-0.077	-0.027	49.529	0.000	0.000	0.000	0.000	0.000	0.000
149	A	224	ILE	0	0.023	0.014	44.896	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	225	TYR	0	0.072	0.042	45.227	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	226	LYS	1	0.947	0.975	45.301	-0.014	-0.014	0.000	0.000	0.000	0.000
152	A	227	LYS	1	0.904	0.946	42.975	-0.020	-0.020	0.000	0.000	0.000	0.000
153	A	228	LEU	0	0.047	0.028	40.469	0.000	0.000	0.000	0.000	0.000	0.000
154	A	229	LYS	1	0.869	0.932	40.473	-0.029	-0.029	0.000	0.000	0.000	0.000
155	A	230	ALA	0	-0.037	-0.014	41.083	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	231	ILE	0	-0.031	-0.020	35.936	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	232	PHE	0	0.061	0.016	35.391	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	233	SER	0	0.056	0.025	36.678	0.000	0.000	0.000	0.000	0.000	0.000
159	A	234	GLN	0	-0.089	-0.030	35.115	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	235	PHE	0	-0.012	-0.003	29.202	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	236	ASN	0	-0.038	-0.016	33.328	0.006	0.006	0.000	0.000	0.000	0.000
162	A	237	VAL	0	0.039	0.032	34.314	0.002	0.002	0.000	0.000	0.000	0.000
163	A	238	GLU	-1	-0.812	-0.911	37.058	0.022	0.022	0.000	0.000	0.000	0.000
164	A	239	ASP	-1	-0.794	-0.833	40.127	0.044	0.044	0.000	0.000	0.000	0.000
165	A	240	LEU	0	-0.020	-0.029	39.373	0.004	0.004	0.000	0.000	0.000	0.000
166	A	241	SER	0	-0.031	-0.034	41.248	0.003	0.003	0.000	0.000	0.000	0.000
167	A	242	SER	0	0.019	0.005	38.915	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	243	ILE	0	-0.069	-0.009	36.583	0.006	0.006	0.000	0.000	0.000	0.000
169	A	244	LYS	1	0.776	0.908	36.674	-0.102	-0.102	0.000	0.000	0.000	0.000
170	A	245	PHE	0	-0.007	-0.011	38.088	0.004	0.004	0.000	0.000	0.000	0.000
171	A	246	VAL	0	0.012	0.026	37.474	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	247	THR	0	-0.007	-0.024	39.814	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	248	ASP	-1	-0.841	-0.909	42.492	0.057	0.057	0.000	0.000	0.000	0.000
174	A	249	ARG	1	0.874	0.913	44.906	-0.058	-0.058	0.000	0.000	0.000	0.000
175	A	250	GLY	0	0.010	0.020	47.936	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	251	ALA	0	0.010	-0.015	49.728	0.000	0.000	0.000	0.000	0.000	0.000
177	A	252	ASN	0	-0.033	-0.032	50.599	0.000	0.000	0.000	0.000	0.000	0.000
178	A	253	VAL	0	0.049	0.034	44.318	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	254	VAL	0	0.038	0.035	47.506	0.001	0.001	0.000	0.000	0.000	0.000
180	A	255	LYS	1	0.940	0.970	49.216	-0.032	-0.032	0.000	0.000	0.000	0.000
181	A	256	SER	0	-0.110	-0.063	47.098	0.000	0.000	0.000	0.000	0.000	0.000
182	A	257	LEU	0	0.008	-0.006	43.219	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	258	ALA	0	0.002	0.015	47.359	0.003	0.003	0.000	0.000	0.000	0.000
184	A	259	ASN	0	-0.039	-0.009	49.391	0.000	0.000	0.000	0.000	0.000	0.000
185	A	260	ASN	0	-0.015	-0.009	43.711	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	261	ILE	0	0.053	0.036	41.612	0.000	0.000	0.000	0.000	0.000	0.000
187	A	262	ARG	1	0.858	0.907	43.088	-0.059	-0.059	0.000	0.000	0.000	0.000
188	A	263	ILE	0	-0.034	-0.004	39.973	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	264	ASN	0	-0.012	-0.021	43.004	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	265	CYM	-1	-0.861	-0.764	41.031	0.088	0.088	0.000	0.000	0.000	0.000
191	A	266	SER	0	0.059	0.005	40.526	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	267	SER	0	0.018	-0.006	39.018	0.001	0.001	0.000	0.000	0.000	0.000
193	A	268	HIS	0	0.039	0.004	41.593	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	269	LEU	0	-0.022	-0.006	44.796	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	270	LEU	0	0.028	0.023	42.656	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	271	SER	0	-0.018	-0.022	45.352	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	272	ASN	0	0.019	0.000	46.857	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	273	VAL	0	-0.001	0.013	49.013	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	274	LEU	0	-0.025	0.004	46.386	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	275	GLU	-1	-0.994	-0.995	50.659	0.047	0.047	0.000	0.000	0.000	0.000
201	A	276	ASN	0	0.022	-0.002	52.573	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	277	SER	0	0.033	0.006	53.489	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	278	PHE	0	-0.042	-0.026	51.005	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	279	GLU	-1	-0.936	-0.962	56.291	0.041	0.041	0.000	0.000	0.000	0.000
205	A	280	GLU	-1	-0.804	-0.876	58.401	0.046	0.046	0.000	0.000	0.000	0.000
206	A	281	THR	0	-0.010	0.010	58.600	0.000	0.000	0.000	0.000	0.000	0.000
207	A	282	PRO	0	0.019	0.007	61.141	0.000	0.000	0.000	0.000	0.000	0.000
208	A	283	GLU	-1	-0.791	-0.891	63.212	0.039	0.039	0.000	0.000	0.000	0.000
209	A	284	LEU	0	-0.014	-0.027	57.151	0.000	0.000	0.000	0.000	0.000	0.000
210	A	285	ASN	0	-0.019	-0.015	59.616	0.000	0.000	0.000	0.000	0.000	0.000
211	A	286	MET	0	0.010	0.028	60.754	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	287	PRO	0	0.020	0.007	59.855	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	288	ILE	0	0.030	0.030	55.758	0.000	0.000	0.000	0.000	0.000	0.000
214	A	289	LEU	0	-0.003	-0.014	58.554	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	290	ALA	0	0.015	0.018	61.204	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	291	CYS	0	-0.028	-0.022	56.562	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	292	LYS	1	0.926	0.948	54.688	-0.041	-0.041	0.000	0.000	0.000	0.000
218	A	293	ASN	0	-0.025	-0.008	58.507	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	294	ILE	0	0.042	0.030	58.376	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	295	VAL	0	0.016	0.015	54.372	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	296	LYS	1	0.907	0.951	57.156	-0.027	-0.027	0.000	0.000	0.000	0.000
222	A	297	TYR	0	0.005	0.003	59.677	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	298	PHE	0	0.061	0.010	56.178	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	299	LYS	1	0.893	0.961	55.269	-0.023	-0.023	0.000	0.000	0.000	0.000
225	A	300	LYS	1	0.919	0.961	57.575	-0.018	-0.018	0.000	0.000	0.000	0.000
226	A	301	ALA	0	0.006	0.009	60.621	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	302	ASN	0	-0.052	-0.024	57.069	0.000	0.000	0.000	0.000	0.000	0.000
228	A	303	LEU	0	0.067	0.021	55.936	0.000	0.000	0.000	0.000	0.000	0.000
229	A	304	GLN	0	0.038	0.027	52.264	0.002	0.002	0.000	0.000	0.000	0.000
230	A	305	HIS	0	-0.004	0.004	50.137	0.004	0.004	0.000	0.000	0.000	0.000
231	A	306	ARG	1	0.932	0.938	50.435	-0.025	-0.025	0.000	0.000	0.000	0.000
232	A	307	LEU	0	-0.028	0.004	51.904	0.001	0.001	0.000	0.000	0.000	0.000
233	A	308	ARG	1	0.902	0.963	44.765	-0.031	-0.031	0.000	0.000	0.000	0.000
234	A	309	SER	0	0.059	0.011	45.926	0.001	0.001	0.000	0.000	0.000	0.000
235	A	310	SER	0	-0.043	-0.031	41.371	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	311	LEU	0	-0.061	-0.012	40.676	0.004	0.004	0.000	0.000	0.000	0.000
237	A	312	LYS	1	0.913	0.955	35.199	-0.083	-0.083	0.000	0.000	0.000	0.000
238	A	313	SER	0	-0.033	-0.046	38.753	0.005	0.005	0.000	0.000	0.000	0.000
239	A	314	GLU	-1	-0.845	-0.930	33.939	0.123	0.123	0.000	0.000	0.000	0.000
240	A	315	CYS	0	-0.042	0.012	37.784	0.001	0.001	0.000	0.000	0.000	0.000
241	A	316	PRO	0	0.033	0.024	38.902	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	317	THR	0	0.024	0.001	40.784	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	318	ARG	1	0.770	0.865	40.194	-0.064	-0.064	0.000	0.000	0.000	0.000
244	A	319	TRP	0	0.026	0.004	41.230	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	320	ASN	0	0.044	0.021	42.982	0.000	0.000	0.000	0.000	0.000	0.000
246	A	321	SER	0	0.036	0.020	46.547	0.000	0.000	0.000	0.000	0.000	0.000
247	A	322	THR	0	-0.009	-0.004	49.440	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	323	TYR	0	0.021	-0.008	43.323	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	324	THR	0	0.041	0.016	45.009	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	325	MET	0	-0.025	0.020	47.478	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	326	LEU	0	0.009	-0.005	50.894	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	327	ARG	1	0.902	0.934	43.866	-0.065	-0.065	0.000	0.000	0.000	0.000
253	A	328	SER	0	-0.068	-0.032	49.250	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	329	ILE	0	-0.035	-0.023	50.409	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	330	LEU	0	-0.003	-0.006	50.513	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	331	ASP	-1	-0.794	-0.849	46.855	0.056	0.056	0.000	0.000	0.000	0.000
257	A	332	ASN	0	-0.088	-0.048	49.607	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	333	TRP	0	0.068	0.026	52.953	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	334	GLU	-1	-0.825	-0.939	56.037	0.034	0.034	0.000	0.000	0.000	0.000
260	A	335	SER	0	-0.001	0.008	55.119	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	336	VAL	0	-0.015	-0.012	55.989	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	337	ILE	0	-0.005	-0.004	58.532	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	338	GLN	0	-0.005	0.024	60.186	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	339	ILE	0	-0.014	-0.007	58.654	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	340	LEU	0	-0.021	-0.019	61.723	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	341	SER	0	-0.042	-0.026	64.254	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	342	GLU	-1	-0.948	-0.966	63.104	0.019	0.019	0.000	0.000	0.000	0.000
268	A	343	ALA	0	-0.033	-0.011	65.317	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	344	GLY	0	-0.015	-0.001	67.354	0.000	0.000	0.000	0.000	0.000	0.000
270	A	345	GLU	-1	-0.825	-0.891	66.077	0.021	0.021	0.000	0.000	0.000	0.000
271	A	346	THR	0	0.058	0.011	66.547	0.001	0.001	0.000	0.000	0.000	0.000
272	A	347	GLN	0	-0.001	0.002	67.755	0.001	0.001	0.000	0.000	0.000	0.000
273	A	348	ARG	1	0.705	0.820	63.807	-0.022	-0.022	0.000	0.000	0.000	0.000
274	A	349	ILE	0	0.011	0.009	61.780	0.001	0.001	0.000	0.000	0.000	0.000
275	A	350	VAL	0	0.002	0.002	64.382	0.001	0.001	0.000	0.000	0.000	0.000
276	A	351	HIS	0	0.020	0.001	65.355	0.001	0.001	0.000	0.000	0.000	0.000
277	A	352	ILE	0	-0.045	-0.004	59.676	0.002	0.002	0.000	0.000	0.000	0.000
278	A	353	ASN	0	0.062	0.048	61.286	0.000	0.000	0.000	0.000	0.000	0.000
279	A	354	LYS	1	0.936	0.969	55.918	-0.039	-0.039	0.000	0.000	0.000	0.000
280	A	355	SER	0	0.020	0.002	56.741	0.002	0.002	0.000	0.000	0.000	0.000
281	A	356	ILE	0	0.054	0.036	56.569	0.002	0.002	0.000	0.000	0.000	0.000
282	A	357	ILE	0	0.000	-0.005	53.843	0.002	0.002	0.000	0.000	0.000	0.000
283	A	358	GLN	0	-0.027	-0.028	49.749	0.000	0.000	0.000	0.000	0.000	0.000
284	A	359	THR	0	0.011	-0.003	51.682	0.003	0.003	0.000	0.000	0.000	0.000
285	A	360	MET	0	-0.020	0.001	51.866	0.003	0.003	0.000	0.000	0.000	0.000
286	A	361	VAL	0	-0.033	-0.017	48.350	0.002	0.002	0.000	0.000	0.000	0.000
287	A	362	ASN	0	0.005	0.019	47.501	0.004	0.004	0.000	0.000	0.000	0.000
288	A	363	ILE	0	0.022	0.000	47.053	0.004	0.004	0.000	0.000	0.000	0.000
289	A	364	LEU	0	-0.028	-0.017	46.856	0.003	0.003	0.000	0.000	0.000	0.000
290	A	365	ASP	-1	-0.862	-0.914	42.465	0.090	0.090	0.000	0.000	0.000	0.000
291	A	366	GLY	0	0.003	0.017	42.377	0.006	0.006	0.000	0.000	0.000	0.000
292	A	367	PHE	0	-0.012	-0.033	42.651	0.004	0.004	0.000	0.000	0.000	0.000
293	A	368	GLU	-1	-0.746	-0.830	39.173	0.090	0.090	0.000	0.000	0.000	0.000
294	A	369	ARG	1	0.841	0.893	32.722	-0.157	-0.157	0.000	0.000	0.000	0.000
295	A	370	ILE	0	0.026	0.015	36.803	0.007	0.007	0.000	0.000	0.000	0.000
296	A	371	PHE	0	0.015	-0.003	37.953	0.003	0.003	0.000	0.000	0.000	0.000
297	A	372	LYS	1	0.850	0.917	30.990	-0.145	-0.145	0.000	0.000	0.000	0.000
298	A	373	GLU	-1	-0.841	-0.899	32.324	0.182	0.182	0.000	0.000	0.000	0.000
299	A	374	LEU	0	-0.040	-0.026	33.809	0.005	0.005	0.000	0.000	0.000	0.000
300	A	375	GLN	0	-0.024	-0.011	34.273	-0.008	-0.008	0.000	0.000	0.000	0.000
301	A	376	THR	0	-0.004	0.021	28.394	0.000	0.000	0.000	0.000	0.000	0.000
302	A	377	CYS	0	-0.046	-0.048	28.053	-0.008	-0.008	0.000	0.000	0.000	0.000
303	A	378	SER	0	-0.023	-0.001	23.712	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	379	SER	0	0.020	0.008	24.713	0.027	0.027	0.000	0.000	0.000	0.000
305	A	380	PRO	0	0.011	0.003	27.255	-0.014	-0.014	0.000	0.000	0.000	0.000
306	A	381	SER	0	0.061	0.036	30.580	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	382	LEU	0	-0.002	0.008	33.674	-0.007	-0.007	0.000	0.000	0.000	0.000
308	A	383	CYS	0	-0.007	-0.007	34.155	-0.004	-0.004	0.000	0.000	0.000	0.000
309	A	384	PHE	0	0.025	0.001	31.935	-0.004	-0.004	0.000	0.000	0.000	0.000
310	A	385	VAL	0	0.005	0.027	37.630	-0.005	-0.005	0.000	0.000	0.000	0.000
311	A	386	VAL	0	0.039	0.018	40.593	-0.005	-0.005	0.000	0.000	0.000	0.000
312	A	387	PRO	0	0.022	0.010	39.009	-0.004	-0.004	0.000	0.000	0.000	0.000
313	A	388	SER	0	-0.014	-0.015	39.704	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	389	ILE	0	-0.017	-0.004	42.054	-0.005	-0.005	0.000	0.000	0.000	0.000
315	A	390	LEU	0	-0.028	-0.015	44.307	-0.004	-0.004	0.000	0.000	0.000	0.000
316	A	391	LYS	1	0.857	0.918	41.279	-0.114	-0.114	0.000	0.000	0.000	0.000
317	A	392	VAL	0	-0.014	-0.009	44.697	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	393	LYS	1	0.851	0.904	47.055	-0.080	-0.080	0.000	0.000	0.000	0.000
319	A	394	GLU	-1	-0.828	-0.875	45.001	0.102	0.102	0.000	0.000	0.000	0.000
320	A	395	ILE	0	-0.025	-0.005	44.020	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	396	CYS	0	-0.104	-0.050	48.500	-0.004	-0.004	0.000	0.000	0.000	0.000
322	A	397	SER	0	0.009	-0.001	51.419	-0.004	-0.004	0.000	0.000	0.000	0.000
323	A	398	PRO	0	-0.040	-0.040	53.648	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	399	ASP	-1	-0.826	-0.907	55.136	0.065	0.065	0.000	0.000	0.000	0.000
325	A	400	VAL	0	-0.039	-0.025	57.499	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	401	GLY	0	-0.023	0.000	58.880	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	402	ASP	-1	-0.852	-0.896	56.352	0.060	0.060	0.000	0.000	0.000	0.000
328	A	403	VAL	0	-0.009	-0.009	59.200	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	404	ALA	0	0.061	0.000	60.881	0.001	0.001	0.000	0.000	0.000	0.000
330	A	405	ASP	-1	-0.838	-0.929	61.437	0.042	0.042	0.000	0.000	0.000	0.000
331	A	406	ILE	0	-0.025	-0.008	55.651	0.001	0.001	0.000	0.000	0.000	0.000
332	A	407	ALA	0	0.044	0.032	57.500	0.002	0.002	0.000	0.000	0.000	0.000
333	A	408	LYS	1	0.794	0.875	59.139	-0.040	-0.040	0.000	0.000	0.000	0.000
334	A	409	LEU	0	0.014	0.018	53.787	0.000	0.000	0.000	0.000	0.000	0.000
335	A	410	LYS	1	0.796	0.893	53.003	-0.064	-0.064	0.000	0.000	0.000	0.000
336	A	411	VAL	0	0.017	0.011	55.246	0.002	0.002	0.000	0.000	0.000	0.000
337	A	412	ASN	0	-0.033	-0.031	57.527	0.000	0.000	0.000	0.000	0.000	0.000
338	A	413	ILE	0	0.016	0.013	50.733	0.001	0.001	0.000	0.000	0.000	0.000
339	A	414	ILE	0	-0.020	-0.011	52.695	0.002	0.002	0.000	0.000	0.000	0.000
340	A	415	LYS	1	0.809	0.895	54.028	-0.049	-0.049	0.000	0.000	0.000	0.000
341	A	416	ASN	0	-0.008	-0.038	53.585	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	417	VAL	0	-0.013	-0.001	48.932	0.001	0.001	0.000	0.000	0.000	0.000
343	A	418	ARG	1	0.815	0.892	50.938	-0.060	-0.060	0.000	0.000	0.000	0.000
344	A	419	ILE	0	-0.001	-0.023	53.387	0.000	0.000	0.000	0.000	0.000	0.000
345	A	420	ILE	0	-0.011	0.012	50.668	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	421	TRP	0	0.029	-0.003	42.342	0.001	0.001	0.000	0.000	0.000	0.000
347	A	422	GLU	-1	-0.841	-0.925	48.738	0.076	0.076	0.000	0.000	0.000	0.000
348	A	423	GLU	-1	-0.852	-0.890	49.850	0.058	0.058	0.000	0.000	0.000	0.000
349	A	424	ASN	0	-0.079	-0.021	48.985	-0.003	-0.003	0.000	0.000	0.000	0.000
350	A	425	LEU	0	-0.018	0.020	44.277	0.002	0.002	0.000	0.000	0.000	0.000
351	A	426	SER	0	0.015	-0.010	44.379	-0.003	-0.003	0.000	0.000	0.000	0.000
352	A	427	ILE	0	0.035	0.003	44.988	0.003	0.003	0.000	0.000	0.000	0.000
353	A	428	TRP	0	0.076	0.035	38.772	0.006	0.006	0.000	0.000	0.000	0.000
354	A	429	HIS	0	0.089	0.044	40.728	0.004	0.004	0.000	0.000	0.000	0.000
355	A	430	TYR	0	0.025	-0.006	41.495	0.003	0.003	0.000	0.000	0.000	0.000
356	A	431	THR	0	0.018	0.001	39.758	0.002	0.002	0.000	0.000	0.000	0.000
357	A	432	ALA	0	0.017	0.010	37.044	0.006	0.006	0.000	0.000	0.000	0.000
358	A	433	PHE	0	-0.010	-0.022	37.418	0.008	0.008	0.000	0.000	0.000	0.000
359	A	434	PHE	0	0.031	0.026	39.283	0.005	0.005	0.000	0.000	0.000	0.000
360	A	435	PHE	0	-0.018	-0.006	35.515	0.003	0.003	0.000	0.000	0.000	0.000
361	A	436	TYR	0	0.077	0.041	32.362	0.018	0.018	0.000	0.000	0.000	0.000
362	A	437	PRO	0	0.034	0.004	33.424	-0.006	-0.006	0.000	0.000	0.000	0.000
363	A	438	PRO	0	-0.010	0.001	34.180	-0.008	-0.008	0.000	0.000	0.000	0.000
364	A	439	ALA	0	-0.018	-0.014	37.140	-0.006	-0.006	0.000	0.000	0.000	0.000
365	A	440	LEU	0	-0.051	-0.013	38.960	-0.009	-0.009	0.000	0.000	0.000	0.000
366	A	441	HIS	0	-0.044	-0.013	41.014	-0.011	-0.011	0.000	0.000	0.000	0.000
367	A	442	MET	0	-0.039	-0.004	42.340	-0.003	-0.003	0.000	0.000	0.000	0.000
368	A	443	GLN	0	-0.043	-0.039	45.366	-0.002	-0.002	0.000	0.000	0.000	0.000
369	A	444	GLN	0	0.017	0.017	42.537	0.000	0.000	0.000	0.000	0.000	0.000
370	A	445	GLU	-1	-0.854	-0.931	47.867	0.082	0.082	0.000	0.000	0.000	0.000
371	A	446	LYS	1	0.855	0.940	48.194	-0.080	-0.080	0.000	0.000	0.000	0.000
372	A	447	VAL	0	0.041	0.021	46.527	0.001	0.001	0.000	0.000	0.000	0.000
373	A	448	ALA	0	-0.007	0.006	48.103	0.001	0.001	0.000	0.000	0.000	0.000
374	A	449	GLN	0	0.119	0.045	49.611	0.002	0.002	0.000	0.000	0.000	0.000
375	A	450	ILE	0	-0.022	-0.004	43.468	0.000	0.000	0.000	0.000	0.000	0.000
376	A	451	LYS	1	0.843	0.918	45.139	-0.083	-0.083	0.000	0.000	0.000	0.000
377	A	452	GLU	-1	-0.940	-0.962	46.326	0.067	0.067	0.000	0.000	0.000	0.000
378	A	453	PHE	0	0.017	-0.009	41.257	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	454	CYS	0	-0.053	-0.032	41.993	0.004	0.004	0.000	0.000	0.000	0.000
380	A	455	LEU	0	-0.002	-0.009	42.649	0.003	0.003	0.000	0.000	0.000	0.000
381	A	456	SER	0	0.041	0.034	44.829	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	457	LYS	1	0.844	0.908	40.484	-0.080	-0.080	0.000	0.000	0.000	0.000
383	A	458	MET	0	-0.091	-0.031	39.167	0.002	0.002	0.000	0.000	0.000	0.000
384	A	459	GLU	-1	-0.920	-0.965	40.980	0.074	0.074	0.000	0.000	0.000	0.000
385	A	460	ASP	-1	-0.806	-0.886	42.163	0.070	0.070	0.000	0.000	0.000	0.000
386	A	461	LEU	0	-0.019	-0.007	35.107	-0.002	-0.002	0.000	0.000	0.000	0.000
387	A	462	GLU	-1	-0.873	-0.918	39.603	0.082	0.082	0.000	0.000	0.000	0.000
388	A	463	LEU	0	-0.017	-0.008	41.214	-0.003	-0.003	0.000	0.000	0.000	0.000
389	A	464	ILE	0	0.052	0.025	38.259	-0.003	-0.003	0.000	0.000	0.000	0.000
390	A	465	ASN	0	-0.039	-0.008	36.301	-0.004	-0.004	0.000	0.000	0.000	0.000
391	A	466	ARG	1	0.918	0.968	39.478	-0.070	-0.070	0.000	0.000	0.000	0.000
392	A	467	MET	0	0.061	0.025	42.875	-0.004	-0.004	0.000	0.000	0.000	0.000
393	A	468	SER	0	-0.039	-0.042	38.530	-0.002	-0.002	0.000	0.000	0.000	0.000
394	A	469	SER	0	-0.086	-0.044	40.122	-0.002	-0.002	0.000	0.000	0.000	0.000
395	A	470	PHE	0	-0.039	-0.010	41.075	-0.003	-0.003	0.000	0.000	0.000	0.000
396	A	471	ASN	0	-0.103	-0.049	40.492	-0.004	-0.004	0.000	0.000	0.000	0.000
397	A	472	GLU	-1	-0.898	-0.951	43.014	0.032	0.032	0.000	0.000	0.000	0.000
398	A	473	LEU	0	-0.112	-0.035	39.456	0.001	0.001	0.000	0.000	0.000	0.000
399	A	474	SER	0	-0.011	-0.048	42.360	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	475	ALA	0	0.010	0.019	44.286	-0.002	-0.002	0.000	0.000	0.000	0.000
401	A	476	THR	0	-0.036	-0.028	43.717	-0.003	-0.003	0.000	0.000	0.000	0.000
402	A	477	GLN	0	-0.023	-0.009	36.841	-0.002	-0.002	0.000	0.000	0.000	0.000
403	A	478	LEU	0	-0.012	0.001	36.359	0.001	0.001	0.000	0.000	0.000	0.000
404	A	479	ASN	0	0.031	-0.008	37.394	0.001	0.001	0.000	0.000	0.000	0.000
405	A	480	GLN	0	-0.092	-0.046	31.132	0.003	0.003	0.000	0.000	0.000	0.000
406	A	497	ASP	-1	-0.937	-0.983	27.596	0.091	0.091	0.000	0.000	0.000	0.000
407	A	498	ILE	0	-0.049	-0.005	28.861	0.010	0.010	0.000	0.000	0.000	0.000
408	A	499	SER	0	0.031	0.008	27.552	0.012	0.012	0.000	0.000	0.000	0.000
409	A	500	THR	0	0.058	0.010	25.958	-0.003	-0.003	0.000	0.000	0.000	0.000
410	A	501	THR	0	0.012	-0.005	28.095	-0.008	-0.008	0.000	0.000	0.000	0.000
411	A	502	SER	0	0.011	0.010	30.301	-0.006	-0.006	0.000	0.000	0.000	0.000
412	A	503	PHE	0	-0.024	-0.004	31.247	-0.009	-0.009	0.000	0.000	0.000	0.000
413	A	504	PHE	0	0.005	-0.008	29.232	-0.007	-0.007	0.000	0.000	0.000	0.000
414	A	505	PHE	0	-0.038	-0.002	31.190	-0.003	-0.003	0.000	0.000	0.000	0.000
415	A	506	PRO	0	0.058	0.043	35.634	0.000	0.000	0.000	0.000	0.000	0.000
416	A	507	GLN	0	0.047	0.022	37.824	0.000	0.000	0.000	0.000	0.000	0.000
417	A	508	LEU	0	0.035	0.000	36.369	-0.002	-0.002	0.000	0.000	0.000	0.000
418	A	509	THR	0	0.006	0.001	34.730	0.003	0.003	0.000	0.000	0.000	0.000
419	A	510	GLN	0	-0.044	-0.020	36.691	-0.004	-0.004	0.000	0.000	0.000	0.000
420	A	511	ASN	0	0.023	0.003	39.982	-0.007	-0.007	0.000	0.000	0.000	0.000
421	A	512	ASN	0	0.031	0.001	35.310	-0.005	-0.005	0.000	0.000	0.000	0.000
422	A	513	SER	0	-0.097	-0.042	37.832	0.000	0.000	0.000	0.000	0.000	0.000
423	A	514	ARG	1	0.868	0.928	39.159	-0.080	-0.080	0.000	0.000	0.000	0.000
424	A	515	GLU	-1	-0.940	-0.942	40.816	0.085	0.085	0.000	0.000	0.000	0.000
425	A	516	PRO	0	-0.026	-0.005	41.233	0.003	0.003	0.000	0.000	0.000	0.000
426	A	517	PRO	0	-0.046	-0.033	38.995	0.003	0.003	0.000	0.000	0.000	0.000
427	A	518	VAL	0	0.029	0.030	38.820	-0.004	-0.004	0.000	0.000	0.000	0.000
428	A	519	CYS	0	-0.034	-0.014	41.302	0.000	0.000	0.000	0.000	0.000	0.000
429	A	520	PRO	0	0.074	0.004	42.032	0.005	0.005	0.000	0.000	0.000	0.000
430	A	521	SER	0	0.086	0.033	42.995	0.003	0.003	0.000	0.000	0.000	0.000
431	A	522	ASP	-1	-0.836	-0.913	43.519	0.091	0.091	0.000	0.000	0.000	0.000
432	A	523	GLU	-1	-0.795	-0.900	37.375	0.132	0.132	0.000	0.000	0.000	0.000
433	A	524	PHE	0	0.026	0.000	40.555	0.005	0.005	0.000	0.000	0.000	0.000
434	A	525	GLU	-1	-0.747	-0.836	42.486	0.094	0.094	0.000	0.000	0.000	0.000
435	A	526	PHE	0	-0.080	-0.039	39.925	0.002	0.002	0.000	0.000	0.000	0.000
436	A	527	TYR	0	0.016	-0.008	36.199	0.006	0.006	0.000	0.000	0.000	0.000
437	A	528	ARG	1	0.859	0.898	39.746	-0.090	-0.090	0.000	0.000	0.000	0.000
438	A	529	LYS	1	0.827	0.914	42.397	-0.112	-0.112	0.000	0.000	0.000	0.000
439	A	530	GLU	-1	-0.808	-0.861	36.125	0.165	0.165	0.000	0.000	0.000	0.000
440	A	531	ILE	0	-0.004	0.002	38.691	-0.004	-0.004	0.000	0.000	0.000	0.000
441	A	532	VAL	0	-0.019	-0.017	33.333	0.008	0.008	0.000	0.000	0.000	0.000
442	A	533	ILE	0	0.004	-0.003	34.222	-0.007	-0.007	0.000	0.000	0.000	0.000
443	A	534	LEU	0	-0.006	0.005	33.633	0.010	0.010	0.000	0.000	0.000	0.000
444	A	535	SER	0	-0.017	-0.029	29.283	-0.009	-0.009	0.000	0.000	0.000	0.000
445	A	536	GLU	-1	-0.943	-0.987	29.049	0.236	0.236	0.000	0.000	0.000	0.000
446	A	537	ASP	-1	-0.901	-0.918	25.291	0.318	0.318	0.000	0.000	0.000	0.000
447	A	538	PHE	0	-0.016	-0.005	26.342	0.018	0.018	0.000	0.000	0.000	0.000
448	A	539	LYS	1	0.850	0.921	20.571	-0.458	-0.458	0.000	0.000	0.000	0.000
449	A	540	VAL	0	0.015	-0.001	27.181	0.006	0.006	0.000	0.000	0.000	0.000
450	A	541	MET	0	0.001	0.012	25.547	-0.008	-0.008	0.000	0.000	0.000	0.000
451	A	542	GLU	-1	-0.831	-0.918	21.289	0.449	0.449	0.000	0.000	0.000	0.000
452	A	543	TRP	0	0.024	0.024	25.164	0.000	0.000	0.000	0.000	0.000	0.000
453	A	544	TRP	0	0.023	-0.008	28.418	-0.005	-0.005	0.000	0.000	0.000	0.000
454	A	545	ASN	0	-0.045	-0.023	22.718	-0.032	-0.032	0.000	0.000	0.000	0.000
455	A	546	LEU	0	-0.049	-0.010	24.062	-0.002	-0.002	0.000	0.000	0.000	0.000
456	A	547	ASN	0	-0.059	-0.039	26.469	-0.018	-0.018	0.000	0.000	0.000	0.000
457	A	548	SER	0	0.055	0.019	27.237	-0.018	-0.018	0.000	0.000	0.000	0.000
458	A	549	LYS	1	0.852	0.918	26.212	-0.240	-0.240	0.000	0.000	0.000	0.000
459	A	550	LYS	1	0.859	0.936	31.543	-0.177	-0.177	0.000	0.000	0.000	0.000
460	A	551	TYR	0	-0.033	-0.032	33.379	-0.014	-0.014	0.000	0.000	0.000	0.000
461	A	552	PRO	0	0.043	0.044	33.124	0.005	0.005	0.000	0.000	0.000	0.000
462	A	553	LYS	1	0.849	0.902	33.796	-0.097	-0.097	0.000	0.000	0.000	0.000
463	A	554	LEU	0	0.006	-0.005	36.067	0.000	0.000	0.000	0.000	0.000	0.000
464	A	555	SER	0	-0.018	-0.022	30.966	0.005	0.005	0.000	0.000	0.000	0.000
465	A	556	LYS	1	0.921	0.972	31.263	-0.122	-0.122	0.000	0.000	0.000	0.000
466	A	557	LEU	0	0.018	0.036	32.779	0.000	0.000	0.000	0.000	0.000	0.000
467	A	558	ALA	0	0.016	0.004	33.360	-0.001	-0.001	0.000	0.000	0.000	0.000
468	A	559	LEU	0	-0.024	-0.014	27.374	0.003	0.003	0.000	0.000	0.000	0.000
469	A	560	SER	0	0.029	0.008	30.783	-0.001	-0.001	0.000	0.000	0.000	0.000
470	A	561	LEU	0	-0.045	-0.006	32.398	-0.004	-0.004	0.000	0.000	0.000	0.000
471	A	562	LEU	0	-0.044	-0.036	31.615	-0.003	-0.003	0.000	0.000	0.000	0.000
472	A	563	SER	0	-0.051	-0.038	29.555	0.006	0.006	0.000	0.000	0.000	0.000
473	A	564	ILE	0	-0.056	-0.013	31.013	-0.006	-0.006	0.000	0.000	0.000	0.000
474	A	565	PRO	0	-0.026	-0.015	31.875	0.002	0.002	0.000	0.000	0.000	0.000
475	A	566	ALA	0	0.003	0.002	34.219	-0.009	-0.009	0.000	0.000	0.000	0.000
476	A	567	SER	0	0.032	-0.014	36.059	-0.009	-0.009	0.000	0.000	0.000	0.000
477	A	568	SER	0	-0.043	-0.120	36.285	0.002	0.002	0.000	0.000	0.000	0.000
478	A	569	ALA	0	0.006	-0.011	36.814	-0.003	-0.003	0.000	0.000	0.000	0.000
479	A	570	ALA	0	0.010	0.024	31.988	0.002	0.002	0.000	0.000	0.000	0.000
480	A	571	SER	0	0.031	0.026	30.359	0.005	0.005	0.000	0.000	0.000	0.000
481	A	572	GLU	-1	-0.822	-0.910	31.886	0.067	0.067	0.000	0.000	0.000	0.000
482	A	573	ARG	1	0.896	0.962	29.720	-0.109	-0.109	0.000	0.000	0.000	0.000
483	A	574	THR	0	0.016	0.004	27.439	-0.001	-0.001	0.000	0.000	0.000	0.000
484	A	575	PHE	0	0.025	-0.004	30.031	-0.010	-0.010	0.000	0.000	0.000	0.000
485	A	576	SER	0	-0.043	-0.023	33.424	-0.008	-0.008	0.000	0.000	0.000	0.000
486	A	577	LEU	0	-0.057	-0.025	27.571	-0.007	-0.007	0.000	0.000	0.000	0.000
487	A	578	ALA	0	-0.013	0.007	31.589	-0.008	-0.008	0.000	0.000	0.000	0.000
488	A	579	GLY	0	0.080	0.033	32.876	-0.006	-0.006	0.000	0.000	0.000	0.000
489	A	580	ASN	0	-0.010	-0.001	32.092	-0.004	-0.004	0.000	0.000	0.000	0.000
490	A	581	ILE	0	0.030	0.004	31.417	-0.005	-0.005	0.000	0.000	0.000	0.000
491	A	582	ILE	0	-0.018	0.003	35.526	-0.004	-0.004	0.000	0.000	0.000	0.000
492	A	583	THR	0	-0.065	-0.041	37.990	-0.002	-0.002	0.000	0.000	0.000	0.000
493	A	584	GLU	-1	-0.897	-0.934	39.469	-0.001	-0.001	0.000	0.000	0.000	0.000
494	A	585	LYS	1	1.003	0.989	40.708	0.007	0.007	0.000	0.000	0.000	0.000
495	A	586	ARG	1	0.812	0.897	38.194	0.018	0.018	0.000	0.000	0.000	0.000
496	A	587	ASN	0	-0.031	-0.033	36.345	-0.008	-0.008	0.000	0.000	0.000	0.000
497	A	588	ARG	1	0.932	1.006	36.587	0.000	0.000	0.000	0.000	0.000	0.000
498	A	589	ILE	0	-0.002	0.007	32.815	-0.005	-0.005	0.000	0.000	0.000	0.000
499	A	590	GLY	0	-0.001	-0.003	37.034	0.004	0.004	0.000	0.000	0.000	0.000
500	A	591	GLN	0	0.011	-0.022	36.884	0.001	0.001	0.000	0.000	0.000	0.000
501	A	592	GLN	0	0.052	0.016	36.537	0.005	0.005	0.000	0.000	0.000	0.000
502	A	593	THR	0	0.003	-0.002	33.007	0.000	0.000	0.000	0.000	0.000	0.000
503	A	594	VAL	0	0.028	0.028	32.100	0.001	0.001	0.000	0.000	0.000	0.000
504	A	595	ASP	-1	-0.758	-0.867	32.161	0.026	0.026	0.000	0.000	0.000	0.000
505	A	596	SER	0	-0.047	-0.031	29.950	0.003	0.003	0.000	0.000	0.000	0.000
506	A	597	LEU	0	-0.025	-0.011	27.727	0.002	0.002	0.000	0.000	0.000	0.000
507	A	598	LEU	0	0.015	-0.002	27.131	0.006	0.006	0.000	0.000	0.000	0.000
508	A	599	PHE	0	0.042	0.041	25.873	0.009	0.009	0.000	0.000	0.000	0.000
509	A	600	LEU	0	-0.010	0.004	22.541	0.011	0.011	0.000	0.000	0.000	0.000
510	A	601	ASN	0	-0.047	-0.020	22.723	0.019	0.019	0.000	0.000	0.000	0.000
511	A	602	SER	0	-0.007	-0.004	22.580	0.019	0.019	0.000	0.000	0.000	0.000
512	A	603	PHE	0	0.057	0.027	18.857	0.022	0.022	0.000	0.000	0.000	0.000
513	A	604	TYR	0	0.014	-0.024	18.310	0.013	0.013	0.000	0.000	0.000	0.000
514	A	605	LYS	1	0.810	0.883	17.648	-0.140	-0.140	0.000	0.000	0.000	0.000
515	A	606	ASN	0	-0.053	-0.032	18.770	0.051	0.051	0.000	0.000	0.000	0.000
516	A	607	PHE	0	0.023	0.012	17.226	0.036	0.036	0.000	0.000	0.000	0.000
517	A	608	CYS	0	-0.106	-0.030	14.021	-0.006	-0.006	0.000	0.000	0.000	0.000
518	A	609	LYS	1	0.953	0.989	7.970	-1.006	-1.006	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:76:SER)