FMO DATABASE

FMODB ID: VK571

Calculation Name: 5XGS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5XGS

Chain ID: A

ChEMBL ID:

UniProt ID: Q96I51

Base Structure: X-ray

Registration Date: 2023-09-26

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

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	398
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6621676.12491
FMO2-HF: Nuclear repulsion	6469912.900256
FMO2-HF: Total energy	-151763.224654
FMO2-MP2: Total energy	-152199.645039

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:59:ASP)

Summations of interaction energy for fragment #1(A:59:ASP)

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.
-93.717	-101.798	43.243	-18.683	-16.48	0.065

Interaction energy analysis for fragmet #1(A:59:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.858 / q_NPA : -0.860

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	61	VAL	0	0.045	0.030	3.842	-8.611	-6.158	0.009	-1.424	-1.039	0.004
4	A	62	PHE	0	-0.017	-0.012	5.774	0.275	0.275	0.000	0.000	0.000	0.000
5	A	63	VAL	0	0.000	0.009	9.758	-1.214	-1.214	0.000	0.000	0.000	0.000
6	A	64	TRP	0	-0.026	-0.019	11.929	0.715	0.715	0.000	0.000	0.000	0.000
7	A	65	GLY	0	0.064	0.040	16.773	-0.234	-0.234	0.000	0.000	0.000	0.000
8	A	66	PHE	0	0.013	-0.019	20.316	-0.242	-0.242	0.000	0.000	0.000	0.000
9	A	67	SER	0	-0.009	-0.015	21.205	0.276	0.276	0.000	0.000	0.000	0.000
10	A	68	PHE	0	-0.030	-0.031	22.340	0.019	0.019	0.000	0.000	0.000	0.000
11	A	69	SER	0	-0.023	-0.008	23.024	-0.238	-0.238	0.000	0.000	0.000	0.000
12	A	70	GLY	0	0.054	0.020	21.574	-0.136	-0.136	0.000	0.000	0.000	0.000
13	A	71	ALA	0	-0.006	0.005	19.125	0.652	0.652	0.000	0.000	0.000	0.000
14	A	72	LEU	0	-0.030	-0.002	16.071	0.667	0.667	0.000	0.000	0.000	0.000
15	A	73	GLY	0	-0.014	0.009	15.115	1.190	1.190	0.000	0.000	0.000	0.000
16	A	74	VAL	0	0.077	0.014	15.380	0.764	0.764	0.000	0.000	0.000	0.000
17	A	75	PRO	0	0.073	0.042	18.033	-0.620	-0.620	0.000	0.000	0.000	0.000
18	A	76	SER	0	-0.005	-0.005	19.979	-0.503	-0.503	0.000	0.000	0.000	0.000
19	A	77	PHE	0	-0.008	-0.030	16.164	-0.486	-0.486	0.000	0.000	0.000	0.000
20	A	78	VAL	0	-0.018	-0.008	22.194	-0.373	-0.373	0.000	0.000	0.000	0.000
21	A	79	VAL	0	0.007	0.015	25.504	-0.576	-0.576	0.000	0.000	0.000	0.000
22	A	80	PRO	0	-0.045	-0.035	26.380	0.358	0.358	0.000	0.000	0.000	0.000
23	A	81	SER	0	0.007	0.016	23.979	0.190	0.190	0.000	0.000	0.000	0.000
24	A	82	SER	0	-0.035	-0.032	24.548	-0.243	-0.243	0.000	0.000	0.000	0.000
25	A	83	GLY	0	0.038	0.029	20.764	0.461	0.461	0.000	0.000	0.000	0.000
26	A	84	PRO	0	0.014	0.006	18.090	-0.681	-0.681	0.000	0.000	0.000	0.000
27	A	85	GLY	0	0.083	0.018	21.412	0.096	0.096	0.000	0.000	0.000	0.000
28	A	86	PRO	0	-0.011	0.004	24.692	-0.314	-0.314	0.000	0.000	0.000	0.000
29	A	87	ARG	1	0.953	0.971	27.826	-10.488	-10.488	0.000	0.000	0.000	0.000
30	A	88	ALA	0	-0.010	0.014	26.141	-0.340	-0.340	0.000	0.000	0.000	0.000
31	A	89	GLY	0	0.017	0.017	27.855	0.191	0.191	0.000	0.000	0.000	0.000
32	A	90	ALA	0	0.013	0.007	28.116	0.162	0.162	0.000	0.000	0.000	0.000
33	A	91	ARG	1	0.890	0.937	27.588	-10.695	-10.695	0.000	0.000	0.000	0.000
34	A	92	PRO	0	0.032	0.020	28.320	0.244	0.244	0.000	0.000	0.000	0.000
35	A	93	ARG	1	0.897	0.969	20.370	-13.879	-13.879	0.000	0.000	0.000	0.000
36	A	94	ARG	1	0.945	0.968	26.136	-10.694	-10.694	0.000	0.000	0.000	0.000
37	A	95	ARG	1	0.941	0.973	25.766	-9.666	-9.666	0.000	0.000	0.000	0.000
38	A	96	ILE	0	0.030	0.014	23.222	-0.060	-0.060	0.000	0.000	0.000	0.000
39	A	97	GLN	0	-0.012	0.015	17.150	-0.838	-0.838	0.000	0.000	0.000	0.000
40	A	98	PRO	0	0.023	0.012	19.617	0.492	0.492	0.000	0.000	0.000	0.000
41	A	99	VAL	0	-0.009	0.005	17.002	-0.171	-0.171	0.000	0.000	0.000	0.000
42	A	100	PRO	0	0.026	0.015	12.418	-0.036	-0.036	0.000	0.000	0.000	0.000
43	A	101	TYR	0	-0.030	-0.002	13.003	-0.081	-0.081	0.000	0.000	0.000	0.000
44	A	102	ARG	1	0.817	0.875	6.314	-32.286	-32.286	0.000	0.000	0.000	0.000
45	A	103	LEU	0	-0.016	-0.010	9.486	-1.635	-1.635	0.000	0.000	0.000	0.000
46	A	104	GLU	-1	-0.855	-0.898	9.313	29.841	29.841	0.000	0.000	0.000	0.000
47	A	105	LEU	0	0.026	0.000	9.241	-2.152	-2.152	0.000	0.000	0.000	0.000
48	A	106	ASP	-1	-0.911	-0.928	8.000	28.237	28.237	0.000	0.000	0.000	0.000
49	A	107	GLN	0	-0.007	-0.014	7.789	-0.229	-0.229	0.000	0.000	0.000	0.000
50	A	108	LYS	1	0.922	0.966	4.350	-33.275	-33.230	-0.001	-0.014	-0.030	0.000
51	A	109	ILE	0	-0.007	0.009	5.088	-1.908	-1.908	0.000	0.000	0.000	0.000
52	A	110	SER	0	-0.052	-0.035	4.384	2.577	2.567	-0.001	-0.015	0.026	0.000
53	A	111	SER	0	-0.024	-0.012	6.943	-1.457	-1.457	0.000	0.000	0.000	0.000
54	A	112	ALA	0	0.030	0.007	9.634	0.566	0.566	0.000	0.000	0.000	0.000
55	A	113	ALA	0	-0.015	0.016	11.427	-0.496	-0.496	0.000	0.000	0.000	0.000
56	A	114	CYS	0	0.005	0.013	15.127	0.474	0.474	0.000	0.000	0.000	0.000
57	A	115	GLY	0	0.079	0.054	17.671	-0.414	-0.414	0.000	0.000	0.000	0.000
58	A	116	TYR	0	-0.049	-0.053	21.248	0.092	0.092	0.000	0.000	0.000	0.000
59	A	117	GLY	0	0.028	0.023	22.781	-0.369	-0.369	0.000	0.000	0.000	0.000
60	A	118	PHE	0	-0.062	-0.025	20.293	0.002	0.002	0.000	0.000	0.000	0.000
61	A	119	THR	0	0.001	-0.006	14.091	0.069	0.069	0.000	0.000	0.000	0.000
62	A	120	LEU	0	0.037	0.030	15.179	-0.265	-0.265	0.000	0.000	0.000	0.000
63	A	121	LEU	0	-0.015	-0.010	9.439	0.985	0.985	0.000	0.000	0.000	0.000
64	A	122	SER	0	0.049	0.023	10.312	-0.609	-0.609	0.000	0.000	0.000	0.000
65	A	123	SER	0	-0.005	-0.014	7.944	1.506	1.506	0.000	0.000	0.000	0.000
66	A	124	LYS	1	0.940	0.998	9.664	-22.160	-22.160	0.000	0.000	0.000	0.000
67	A	125	THR	0	-0.004	-0.004	11.270	-0.402	-0.402	0.000	0.000	0.000	0.000
68	A	126	ALA	0	0.025	0.004	12.665	-0.807	-0.807	0.000	0.000	0.000	0.000
69	A	127	ASP	-1	-0.815	-0.900	14.987	15.236	15.236	0.000	0.000	0.000	0.000
70	A	128	VAL	0	0.015	0.004	16.610	0.076	0.076	0.000	0.000	0.000	0.000
71	A	129	THR	0	-0.066	-0.030	15.018	-0.542	-0.542	0.000	0.000	0.000	0.000
72	A	130	LYS	1	0.793	0.899	13.578	-14.033	-14.033	0.000	0.000	0.000	0.000
73	A	131	VAL	0	0.007	-0.011	13.061	0.896	0.896	0.000	0.000	0.000	0.000
74	A	132	TRP	0	-0.012	-0.002	10.643	0.169	0.169	0.000	0.000	0.000	0.000
75	A	133	GLY	0	0.031	0.008	14.692	0.320	0.320	0.000	0.000	0.000	0.000
76	A	134	MET	0	-0.041	-0.001	12.999	0.114	0.114	0.000	0.000	0.000	0.000
77	A	135	GLY	0	0.002	-0.015	18.487	0.123	0.123	0.000	0.000	0.000	0.000
78	A	136	LEU	0	-0.004	-0.009	21.445	-0.326	-0.326	0.000	0.000	0.000	0.000
79	A	137	ASN	0	0.018	0.002	23.933	0.369	0.369	0.000	0.000	0.000	0.000
80	A	138	LYS	1	0.811	0.889	25.879	-9.343	-9.343	0.000	0.000	0.000	0.000
81	A	139	ASP	-1	-0.858	-0.927	28.297	9.154	9.154	0.000	0.000	0.000	0.000
82	A	140	SER	0	0.009	-0.013	26.572	-0.062	-0.062	0.000	0.000	0.000	0.000
83	A	141	GLN	0	0.002	0.006	23.630	0.014	0.014	0.000	0.000	0.000	0.000
84	A	142	LEU	0	-0.036	0.004	19.078	0.554	0.554	0.000	0.000	0.000	0.000
85	A	143	GLY	0	0.063	0.030	21.544	0.351	0.351	0.000	0.000	0.000	0.000
86	A	144	PHE	0	0.002	-0.003	24.113	-0.093	-0.093	0.000	0.000	0.000	0.000
87	A	145	HIS	0	-0.039	-0.034	20.469	0.359	0.359	0.000	0.000	0.000	0.000
88	A	152	GLY	0	0.001	0.007	25.644	-0.386	-0.386	0.000	0.000	0.000	0.000
89	A	153	GLY	0	0.000	-0.009	27.685	0.029	0.029	0.000	0.000	0.000	0.000
90	A	154	GLY	0	0.062	0.054	29.743	0.136	0.136	0.000	0.000	0.000	0.000
91	A	155	TYR	0	-0.077	-0.047	27.071	-0.089	-0.089	0.000	0.000	0.000	0.000
92	A	156	GLU	-1	-0.795	-0.889	27.435	9.359	9.359	0.000	0.000	0.000	0.000
93	A	157	TYR	0	-0.046	-0.027	25.202	0.133	0.133	0.000	0.000	0.000	0.000
94	A	158	VAL	0	0.029	0.033	20.150	-0.044	-0.044	0.000	0.000	0.000	0.000
95	A	159	LEU	0	0.001	-0.014	20.827	0.543	0.543	0.000	0.000	0.000	0.000
96	A	160	GLU	-1	-0.947	-0.967	17.628	15.208	15.208	0.000	0.000	0.000	0.000
97	A	161	PRO	0	-0.005	-0.012	13.144	-0.637	-0.637	0.000	0.000	0.000	0.000
98	A	162	SER	0	0.017	0.030	15.537	0.176	0.176	0.000	0.000	0.000	0.000
99	A	163	PRO	0	-0.027	-0.033	16.796	0.144	0.144	0.000	0.000	0.000	0.000
100	A	164	VAL	0	-0.002	0.007	17.537	-0.608	-0.608	0.000	0.000	0.000	0.000
101	A	165	SER	0	-0.023	-0.004	19.271	0.126	0.126	0.000	0.000	0.000	0.000
102	A	166	LEU	0	0.023	-0.006	18.603	-0.083	-0.083	0.000	0.000	0.000	0.000
103	A	167	PRO	0	-0.015	0.005	22.793	0.059	0.059	0.000	0.000	0.000	0.000
104	A	168	LEU	0	-0.028	-0.020	20.026	-0.105	-0.105	0.000	0.000	0.000	0.000
105	A	169	ASP	-1	-0.803	-0.868	24.760	9.642	9.642	0.000	0.000	0.000	0.000
106	A	170	ARG	1	0.833	0.906	24.463	-10.382	-10.382	0.000	0.000	0.000	0.000
107	A	171	PRO	0	0.028	0.004	21.675	0.576	0.576	0.000	0.000	0.000	0.000
108	A	172	GLN	0	-0.007	-0.003	20.130	0.551	0.551	0.000	0.000	0.000	0.000
109	A	173	GLU	-1	-0.927	-0.958	20.567	11.669	11.669	0.000	0.000	0.000	0.000
110	A	174	THR	0	-0.043	-0.058	19.304	0.578	0.578	0.000	0.000	0.000	0.000
111	A	175	ARG	1	0.842	0.920	13.844	-16.612	-16.612	0.000	0.000	0.000	0.000
112	A	176	VAL	0	0.042	0.019	14.062	-0.471	-0.471	0.000	0.000	0.000	0.000
113	A	177	LEU	0	-0.049	-0.029	13.161	1.424	1.424	0.000	0.000	0.000	0.000
114	A	178	GLN	0	-0.045	-0.050	13.155	0.787	0.787	0.000	0.000	0.000	0.000
115	A	179	VAL	0	0.024	0.017	13.189	-0.624	-0.624	0.000	0.000	0.000	0.000
116	A	180	SER	0	0.004	0.003	15.937	0.068	0.068	0.000	0.000	0.000	0.000
117	A	181	CYS	0	-0.002	0.000	18.480	0.060	0.060	0.000	0.000	0.000	0.000
118	A	182	GLY	0	0.084	0.052	20.706	0.089	0.089	0.000	0.000	0.000	0.000
119	A	183	ARG	1	0.796	0.854	24.133	-9.003	-9.003	0.000	0.000	0.000	0.000
120	A	184	ALA	0	-0.036	-0.024	26.850	0.043	0.043	0.000	0.000	0.000	0.000
121	A	185	HIS	0	-0.041	-0.021	25.586	-0.166	-0.166	0.000	0.000	0.000	0.000
122	A	186	SER	0	0.041	0.001	20.450	0.427	0.427	0.000	0.000	0.000	0.000
123	A	187	LEU	0	-0.033	-0.015	20.699	-0.433	-0.433	0.000	0.000	0.000	0.000
124	A	188	VAL	0	0.002	-0.011	17.080	0.773	0.773	0.000	0.000	0.000	0.000
125	A	189	LEU	0	-0.007	0.022	17.745	-0.474	-0.474	0.000	0.000	0.000	0.000
126	A	190	THR	0	-0.034	-0.041	17.436	0.752	0.752	0.000	0.000	0.000	0.000
127	A	191	ASP	-1	-0.766	-0.877	18.116	13.404	13.404	0.000	0.000	0.000	0.000
128	A	192	ARG	1	0.818	0.904	19.946	-13.223	-13.223	0.000	0.000	0.000	0.000
129	A	193	GLU	-1	-0.724	-0.827	22.892	10.967	10.967	0.000	0.000	0.000	0.000
130	A	194	GLY	0	0.047	0.041	23.733	-0.334	-0.334	0.000	0.000	0.000	0.000
131	A	195	VAL	0	-0.013	-0.001	22.198	0.631	0.631	0.000	0.000	0.000	0.000
132	A	196	PHE	0	0.009	-0.005	21.915	-0.466	-0.466	0.000	0.000	0.000	0.000
133	A	197	SER	0	-0.046	-0.047	22.816	0.327	0.327	0.000	0.000	0.000	0.000
134	A	198	MET	0	-0.005	0.002	21.182	-0.121	-0.121	0.000	0.000	0.000	0.000
135	A	199	GLY	0	0.050	0.025	25.104	0.300	0.300	0.000	0.000	0.000	0.000
136	A	200	ASN	0	-0.018	-0.015	27.323	-0.419	-0.419	0.000	0.000	0.000	0.000
137	A	201	ASN	0	-0.012	-0.014	30.046	0.343	0.343	0.000	0.000	0.000	0.000
138	A	202	SER	0	0.002	-0.009	32.699	-0.195	-0.195	0.000	0.000	0.000	0.000
139	A	203	TYR	0	-0.019	-0.014	33.455	-0.203	-0.203	0.000	0.000	0.000	0.000
140	A	204	GLY	0	0.010	0.003	34.186	-0.021	-0.021	0.000	0.000	0.000	0.000
141	A	205	GLN	0	0.048	0.031	29.468	-0.124	-0.124	0.000	0.000	0.000	0.000
142	A	206	CYS	0	-0.049	-0.003	27.890	0.444	0.444	0.000	0.000	0.000	0.000
143	A	207	GLY	0	0.048	0.018	28.854	0.174	0.174	0.000	0.000	0.000	0.000
144	A	208	ARG	1	0.842	0.899	30.750	-8.940	-8.940	0.000	0.000	0.000	0.000
145	A	209	LYS	1	0.874	0.923	33.929	-7.067	-7.067	0.000	0.000	0.000	0.000
146	A	210	VAL	0	0.033	0.025	36.595	0.124	0.124	0.000	0.000	0.000	0.000
147	A	211	VAL	0	-0.026	-0.010	37.394	-0.207	-0.207	0.000	0.000	0.000	0.000
148	A	212	GLU	-1	-0.811	-0.912	38.806	7.102	7.102	0.000	0.000	0.000	0.000
149	A	213	ASN	0	-0.041	-0.016	41.105	-0.093	-0.093	0.000	0.000	0.000	0.000
150	A	214	GLU	-1	-0.816	-0.870	33.959	8.376	8.376	0.000	0.000	0.000	0.000
151	A	215	ILE	0	0.007	0.011	35.449	0.054	0.054	0.000	0.000	0.000	0.000
152	A	216	TYR	0	0.049	0.019	31.375	0.151	0.151	0.000	0.000	0.000	0.000
153	A	217	SER	0	0.033	0.040	30.941	0.237	0.237	0.000	0.000	0.000	0.000
154	A	218	GLU	-1	-0.943	-0.986	30.199	8.748	8.748	0.000	0.000	0.000	0.000
155	A	219	SER	0	-0.015	0.006	30.434	-0.130	-0.130	0.000	0.000	0.000	0.000
156	A	220	HIS	0	0.009	-0.007	28.973	0.387	0.387	0.000	0.000	0.000	0.000
157	A	221	ARG	1	0.820	0.911	29.370	-8.118	-8.118	0.000	0.000	0.000	0.000
158	A	222	VAL	0	-0.026	-0.005	24.347	0.104	0.104	0.000	0.000	0.000	0.000
159	A	223	HIS	0	-0.052	-0.023	27.095	-0.297	-0.297	0.000	0.000	0.000	0.000
160	A	224	ARG	1	0.791	0.863	26.199	-9.752	-9.752	0.000	0.000	0.000	0.000
161	A	225	MET	0	-0.044	0.000	26.056	-0.452	-0.452	0.000	0.000	0.000	0.000
162	A	226	GLN	0	0.045	-0.007	27.044	0.564	0.564	0.000	0.000	0.000	0.000
163	A	227	ASP	-1	-0.951	-0.949	29.242	8.152	8.152	0.000	0.000	0.000	0.000
164	A	228	PHE	0	0.004	-0.005	27.104	0.060	0.060	0.000	0.000	0.000	0.000
165	A	229	ASP	-1	-0.821	-0.895	30.889	8.395	8.395	0.000	0.000	0.000	0.000
166	A	230	GLY	0	-0.032	-0.030	28.933	0.088	0.088	0.000	0.000	0.000	0.000
167	A	231	GLN	0	-0.073	-0.037	22.058	0.136	0.136	0.000	0.000	0.000	0.000
168	A	232	VAL	0	-0.009	-0.006	22.186	0.029	0.029	0.000	0.000	0.000	0.000
169	A	233	VAL	0	-0.025	-0.027	20.294	0.452	0.452	0.000	0.000	0.000	0.000
170	A	234	GLN	0	-0.025	-0.008	18.985	0.491	0.491	0.000	0.000	0.000	0.000
171	A	235	VAL	0	-0.023	-0.019	18.974	-0.602	-0.602	0.000	0.000	0.000	0.000
172	A	236	ALA	0	-0.017	-0.012	19.940	0.662	0.662	0.000	0.000	0.000	0.000
173	A	237	CYS	0	-0.022	0.011	21.927	-0.397	-0.397	0.000	0.000	0.000	0.000
174	A	238	GLY	0	0.054	0.032	23.718	0.269	0.269	0.000	0.000	0.000	0.000
175	A	239	GLN	0	-0.056	-0.042	26.331	0.256	0.256	0.000	0.000	0.000	0.000
176	A	240	ASP	-1	-0.759	-0.861	28.453	9.266	9.266	0.000	0.000	0.000	0.000
177	A	241	HIS	0	-0.013	-0.016	29.049	-0.319	-0.319	0.000	0.000	0.000	0.000
178	A	242	SER	0	-0.022	-0.009	26.320	0.542	0.542	0.000	0.000	0.000	0.000
179	A	243	LEU	0	0.016	0.014	25.495	-0.401	-0.401	0.000	0.000	0.000	0.000
180	A	244	PHE	0	0.015	-0.017	24.401	0.505	0.505	0.000	0.000	0.000	0.000
181	A	245	LEU	0	0.012	0.022	23.186	-0.342	-0.342	0.000	0.000	0.000	0.000
182	A	246	THR	0	0.025	0.009	24.269	0.445	0.445	0.000	0.000	0.000	0.000
183	A	247	ASP	-1	-0.825	-0.907	25.358	10.132	10.132	0.000	0.000	0.000	0.000
184	A	248	LYS	1	0.817	0.907	26.364	-9.336	-9.336	0.000	0.000	0.000	0.000
185	A	249	GLY	0	-0.002	0.017	27.801	-0.241	-0.241	0.000	0.000	0.000	0.000
186	A	250	GLU	-1	-0.783	-0.858	28.831	8.401	8.401	0.000	0.000	0.000	0.000
187	A	251	VAL	0	0.009	-0.001	27.996	0.317	0.317	0.000	0.000	0.000	0.000
188	A	252	TYR	0	-0.003	-0.018	28.755	-0.393	-0.393	0.000	0.000	0.000	0.000
189	A	253	SER	0	-0.050	-0.046	29.014	0.274	0.274	0.000	0.000	0.000	0.000
190	A	254	CYS	0	-0.025	0.003	29.973	-0.129	-0.129	0.000	0.000	0.000	0.000
191	A	255	GLY	0	-0.012	-0.010	30.761	0.329	0.329	0.000	0.000	0.000	0.000
192	A	256	TRP	0	0.056	0.010	32.889	-0.357	-0.357	0.000	0.000	0.000	0.000
193	A	257	GLY	0	0.028	0.007	34.463	0.174	0.174	0.000	0.000	0.000	0.000
194	A	258	ALA	0	-0.008	0.008	37.133	-0.098	-0.098	0.000	0.000	0.000	0.000
195	A	259	ASP	-1	-0.776	-0.878	35.936	7.828	7.828	0.000	0.000	0.000	0.000
196	A	260	GLY	0	-0.003	-0.015	37.550	-0.016	-0.016	0.000	0.000	0.000	0.000
197	A	261	GLN	0	-0.004	-0.022	31.970	-0.120	-0.120	0.000	0.000	0.000	0.000
198	A	262	THR	0	0.007	0.000	32.023	0.247	0.247	0.000	0.000	0.000	0.000
199	A	263	GLY	0	0.039	0.037	33.687	0.120	0.120	0.000	0.000	0.000	0.000
200	A	264	LEU	0	-0.027	-0.022	35.150	-0.070	-0.070	0.000	0.000	0.000	0.000
201	A	265	GLY	0	-0.008	-0.012	38.275	-0.169	-0.169	0.000	0.000	0.000	0.000
202	A	266	HIS	0	-0.051	-0.011	39.367	-0.319	-0.319	0.000	0.000	0.000	0.000
203	A	267	TYR	0	0.003	-0.020	40.438	0.071	0.071	0.000	0.000	0.000	0.000
204	A	268	ASN	0	-0.053	-0.022	40.945	-0.056	-0.056	0.000	0.000	0.000	0.000
205	A	269	ILE	0	0.006	-0.005	37.079	0.161	0.161	0.000	0.000	0.000	0.000
206	A	270	THR	0	-0.019	-0.005	35.540	-0.199	-0.199	0.000	0.000	0.000	0.000
207	A	271	SER	0	-0.030	-0.015	34.818	0.165	0.165	0.000	0.000	0.000	0.000
208	A	272	SER	0	0.020	0.006	33.916	0.010	0.010	0.000	0.000	0.000	0.000
209	A	273	PRO	0	-0.016	0.000	29.958	-0.053	-0.053	0.000	0.000	0.000	0.000
210	A	274	THR	0	-0.042	-0.008	32.157	-0.257	-0.257	0.000	0.000	0.000	0.000
211	A	275	LYS	1	0.790	0.876	33.315	-8.084	-8.084	0.000	0.000	0.000	0.000
212	A	276	LEU	0	-0.014	-0.001	31.668	-0.202	-0.202	0.000	0.000	0.000	0.000
213	A	277	GLY	0	0.031	0.014	34.888	-0.082	-0.082	0.000	0.000	0.000	0.000
214	A	278	GLY	0	-0.015	-0.015	37.003	0.134	0.134	0.000	0.000	0.000	0.000
215	A	279	ASP	-1	-0.794	-0.893	37.540	7.409	7.409	0.000	0.000	0.000	0.000
216	A	280	LEU	0	-0.014	-0.010	31.958	0.107	0.107	0.000	0.000	0.000	0.000
217	A	281	ALA	0	-0.027	-0.009	35.430	0.120	0.120	0.000	0.000	0.000	0.000
218	A	282	GLY	0	0.005	0.008	36.594	-0.146	-0.146	0.000	0.000	0.000	0.000
219	A	283	VAL	0	-0.063	-0.018	32.051	0.080	0.080	0.000	0.000	0.000	0.000
220	A	284	ASN	0	0.012	0.007	28.838	0.334	0.334	0.000	0.000	0.000	0.000
221	A	285	VAL	0	-0.012	-0.011	26.576	0.164	0.164	0.000	0.000	0.000	0.000
222	A	286	ILE	0	-0.020	-0.023	23.310	0.155	0.155	0.000	0.000	0.000	0.000
223	A	287	GLN	0	-0.059	-0.030	20.495	0.708	0.708	0.000	0.000	0.000	0.000
224	A	288	VAL	0	0.025	0.008	22.932	-0.534	-0.534	0.000	0.000	0.000	0.000
225	A	289	ALA	0	-0.036	-0.011	22.545	0.677	0.677	0.000	0.000	0.000	0.000
226	A	290	THR	0	0.007	-0.029	23.708	-0.485	-0.485	0.000	0.000	0.000	0.000
227	A	291	TYR	0	-0.010	-0.018	21.173	0.335	0.335	0.000	0.000	0.000	0.000
228	A	292	GLY	0	0.026	0.037	25.016	-0.089	-0.089	0.000	0.000	0.000	0.000
229	A	293	ASP	-1	-0.763	-0.872	28.633	9.090	9.090	0.000	0.000	0.000	0.000
230	A	294	CYS	0	-0.021	0.012	30.127	-0.176	-0.176	0.000	0.000	0.000	0.000
231	A	295	CYS	0	-0.040	0.020	28.575	0.454	0.454	0.000	0.000	0.000	0.000
232	A	296	LEU	0	0.035	0.009	26.945	-0.246	-0.246	0.000	0.000	0.000	0.000
233	A	297	ALA	0	-0.003	-0.006	27.083	0.303	0.303	0.000	0.000	0.000	0.000
234	A	298	VAL	0	0.006	0.010	25.201	-0.234	-0.234	0.000	0.000	0.000	0.000
235	A	299	SER	0	0.003	-0.018	27.164	0.189	0.189	0.000	0.000	0.000	0.000
236	A	300	ALA	0	0.031	0.013	27.462	0.168	0.168	0.000	0.000	0.000	0.000
237	A	301	ASP	-1	-0.879	-0.905	28.532	9.179	9.179	0.000	0.000	0.000	0.000
238	A	302	GLY	0	-0.019	-0.016	28.905	-0.104	-0.104	0.000	0.000	0.000	0.000
239	A	303	GLY	0	0.032	0.036	29.971	-0.074	-0.074	0.000	0.000	0.000	0.000
240	A	304	LEU	0	-0.022	-0.012	28.585	0.387	0.387	0.000	0.000	0.000	0.000
241	A	305	PHE	0	0.035	0.002	30.834	-0.340	-0.340	0.000	0.000	0.000	0.000
242	A	306	GLY	0	0.026	0.009	31.000	0.372	0.372	0.000	0.000	0.000	0.000
243	A	307	TRP	0	-0.031	-0.025	29.291	-0.242	-0.242	0.000	0.000	0.000	0.000
244	A	308	GLY	0	0.014	0.008	33.132	0.267	0.267	0.000	0.000	0.000	0.000
245	A	309	ASN	0	-0.043	-0.047	33.696	-0.129	-0.129	0.000	0.000	0.000	0.000
246	A	310	SER	0	0.007	-0.012	34.555	0.264	0.264	0.000	0.000	0.000	0.000
247	A	311	GLU	-1	-0.844	-0.902	37.027	7.572	7.572	0.000	0.000	0.000	0.000
248	A	312	TYR	0	-0.113	-0.062	34.477	-0.056	-0.056	0.000	0.000	0.000	0.000
249	A	313	LEU	0	0.029	0.006	35.740	0.170	0.170	0.000	0.000	0.000	0.000
250	A	314	GLN	0	0.034	0.006	31.967	-0.212	-0.212	0.000	0.000	0.000	0.000
251	A	315	LEU	0	0.002	0.013	33.689	0.143	0.143	0.000	0.000	0.000	0.000
252	A	316	ALA	0	0.036	0.022	36.812	-0.164	-0.164	0.000	0.000	0.000	0.000
253	A	317	SER	0	-0.062	-0.019	37.159	-0.163	-0.163	0.000	0.000	0.000	0.000
254	A	318	VAL	0	-0.051	-0.028	38.738	-0.108	-0.108	0.000	0.000	0.000	0.000
255	A	319	THR	0	-0.046	-0.026	40.556	-0.180	-0.180	0.000	0.000	0.000	0.000
256	A	320	ASP	-1	-0.877	-0.928	42.301	6.589	6.589	0.000	0.000	0.000	0.000
257	A	321	SER	0	-0.083	-0.035	42.540	-0.030	-0.030	0.000	0.000	0.000	0.000
258	A	322	THR	0	0.052	0.017	40.321	0.129	0.129	0.000	0.000	0.000	0.000
259	A	323	GLN	0	-0.036	-0.016	39.025	0.073	0.073	0.000	0.000	0.000	0.000
260	A	324	VAL	0	-0.001	0.021	37.541	-0.227	-0.227	0.000	0.000	0.000	0.000
261	A	325	ASN	0	0.035	0.029	37.508	0.218	0.218	0.000	0.000	0.000	0.000
262	A	326	VAL	0	-0.052	-0.005	38.717	0.026	0.026	0.000	0.000	0.000	0.000
263	A	327	PRO	0	-0.004	0.004	34.527	-0.015	-0.015	0.000	0.000	0.000	0.000
264	A	328	ARG	1	0.864	0.933	36.267	-7.351	-7.351	0.000	0.000	0.000	0.000
265	A	329	CYS	0	-0.033	-0.020	35.382	0.249	0.249	0.000	0.000	0.000	0.000
266	A	330	LEU	0	0.015	0.005	32.600	-0.143	-0.143	0.000	0.000	0.000	0.000
267	A	331	HIS	0	0.014	0.006	34.996	0.170	0.170	0.000	0.000	0.000	0.000
268	A	332	PHE	0	0.039	0.009	33.091	-0.178	-0.178	0.000	0.000	0.000	0.000
269	A	333	SER	0	-0.043	-0.027	35.404	0.143	0.143	0.000	0.000	0.000	0.000
270	A	334	GLY	0	0.018	0.007	36.067	-0.123	-0.123	0.000	0.000	0.000	0.000
271	A	335	VAL	0	0.006	0.018	29.896	0.165	0.165	0.000	0.000	0.000	0.000
272	A	336	GLY	0	0.004	0.012	30.917	0.281	0.281	0.000	0.000	0.000	0.000
273	A	337	LYS	1	0.841	0.910	29.871	-9.014	-9.014	0.000	0.000	0.000	0.000
274	A	338	VAL	0	0.044	0.017	26.183	0.337	0.337	0.000	0.000	0.000	0.000
275	A	339	ARG	1	0.821	0.888	22.995	-10.920	-10.920	0.000	0.000	0.000	0.000
276	A	340	GLN	0	0.004	0.009	17.481	0.785	0.785	0.000	0.000	0.000	0.000
277	A	341	ALA	0	0.039	0.012	22.265	-0.450	-0.450	0.000	0.000	0.000	0.000
278	A	342	ALA	0	-0.025	-0.004	21.044	0.560	0.560	0.000	0.000	0.000	0.000
279	A	343	CYS	0	-0.022	-0.024	22.905	-0.525	-0.525	0.000	0.000	0.000	0.000
280	A	344	GLY	0	0.047	0.037	24.175	0.426	0.426	0.000	0.000	0.000	0.000
281	A	345	GLY	0	-0.052	-0.046	26.018	-0.212	-0.212	0.000	0.000	0.000	0.000
282	A	346	THR	0	-0.033	-0.024	29.166	-0.145	-0.145	0.000	0.000	0.000	0.000
283	A	347	GLY	0	0.024	0.029	29.255	-0.265	-0.265	0.000	0.000	0.000	0.000
284	A	348	CYS	0	-0.030	0.004	27.165	0.210	0.210	0.000	0.000	0.000	0.000
285	A	349	ALA	0	0.020	0.004	24.016	-0.101	-0.101	0.000	0.000	0.000	0.000
286	A	350	VAL	0	-0.008	-0.006	24.979	0.110	0.110	0.000	0.000	0.000	0.000
287	A	351	LEU	0	-0.012	0.006	19.947	0.031	0.031	0.000	0.000	0.000	0.000
288	A	352	ASN	0	-0.008	-0.025	24.119	0.323	0.323	0.000	0.000	0.000	0.000
289	A	353	GLY	0	-0.011	-0.013	24.798	0.440	0.440	0.000	0.000	0.000	0.000
290	A	354	GLU	-1	-0.850	-0.908	25.872	10.076	10.076	0.000	0.000	0.000	0.000
291	A	355	GLY	0	0.017	0.019	22.943	0.300	0.300	0.000	0.000	0.000	0.000
292	A	356	HIS	0	-0.018	-0.016	23.436	0.606	0.606	0.000	0.000	0.000	0.000
293	A	357	VAL	0	0.000	-0.008	22.458	0.078	0.078	0.000	0.000	0.000	0.000
294	A	358	PHE	0	-0.005	0.002	25.452	-0.345	-0.345	0.000	0.000	0.000	0.000
295	A	359	VAL	0	-0.023	-0.014	26.692	0.284	0.284	0.000	0.000	0.000	0.000
296	A	360	TRP	0	-0.037	-0.032	28.498	-0.132	-0.132	0.000	0.000	0.000	0.000
297	A	361	GLY	0	0.025	0.031	30.892	0.310	0.310	0.000	0.000	0.000	0.000
298	A	362	TYR	0	0.061	0.016	33.021	-0.068	-0.068	0.000	0.000	0.000	0.000
299	A	363	GLY	0	0.005	0.001	30.867	0.275	0.275	0.000	0.000	0.000	0.000
300	A	364	ILE	0	-0.044	-0.013	28.948	-0.136	-0.136	0.000	0.000	0.000	0.000
301	A	365	LEU	0	0.023	0.014	28.394	0.461	0.461	0.000	0.000	0.000	0.000
302	A	366	GLY	0	0.024	0.011	27.656	0.323	0.323	0.000	0.000	0.000	0.000
303	A	367	LYS	1	0.794	0.869	28.492	-8.955	-8.955	0.000	0.000	0.000	0.000
304	A	368	GLY	0	0.033	0.018	31.474	-0.296	-0.296	0.000	0.000	0.000	0.000
305	A	369	PRO	0	-0.037	-0.050	33.404	0.008	0.008	0.000	0.000	0.000	0.000
306	A	370	ASN	0	-0.037	-0.017	35.633	-0.013	-0.013	0.000	0.000	0.000	0.000
307	A	371	LEU	0	-0.009	0.016	32.578	-0.158	-0.158	0.000	0.000	0.000	0.000
308	A	372	VAL	0	0.007	0.009	33.822	0.271	0.271	0.000	0.000	0.000	0.000
309	A	373	GLU	-1	-0.912	-0.970	34.882	7.782	7.782	0.000	0.000	0.000	0.000
310	A	374	SER	0	-0.001	-0.009	34.802	-0.185	-0.185	0.000	0.000	0.000	0.000
311	A	375	ALA	0	0.053	0.035	35.717	0.159	0.159	0.000	0.000	0.000	0.000
312	A	376	VAL	0	-0.010	-0.012	35.814	-0.013	-0.013	0.000	0.000	0.000	0.000
313	A	377	PRO	0	-0.036	-0.015	30.630	0.089	0.089	0.000	0.000	0.000	0.000
314	A	378	GLU	-1	-0.801	-0.879	32.500	8.514	8.514	0.000	0.000	0.000	0.000
315	A	379	MET	0	-0.027	-0.007	29.810	0.225	0.225	0.000	0.000	0.000	0.000
316	A	380	ILE	0	-0.003	-0.008	25.561	-0.232	-0.232	0.000	0.000	0.000	0.000
317	A	381	PRO	0	-0.017	-0.015	28.277	0.146	0.146	0.000	0.000	0.000	0.000
318	A	382	PRO	0	0.075	0.034	26.012	0.284	0.284	0.000	0.000	0.000	0.000
319	A	383	THR	0	0.008	0.012	25.628	0.455	0.455	0.000	0.000	0.000	0.000
320	A	384	LEU	0	-0.047	-0.022	26.281	0.249	0.249	0.000	0.000	0.000	0.000
321	A	385	PHE	0	-0.019	-0.019	21.403	0.394	0.394	0.000	0.000	0.000	0.000
322	A	386	GLY	0	0.005	-0.004	21.484	0.735	0.735	0.000	0.000	0.000	0.000
323	A	387	LEU	0	-0.051	0.002	23.584	-0.055	-0.055	0.000	0.000	0.000	0.000
324	A	388	THR	0	-0.005	-0.017	26.052	-0.370	-0.370	0.000	0.000	0.000	0.000
325	A	389	GLU	-1	-0.896	-0.962	28.408	9.820	9.820	0.000	0.000	0.000	0.000
326	A	390	PHE	0	-0.076	-0.031	25.266	-0.133	-0.133	0.000	0.000	0.000	0.000
327	A	391	ASN	0	-0.083	-0.053	22.080	0.419	0.419	0.000	0.000	0.000	0.000
328	A	392	PRO	0	0.055	0.029	25.153	0.069	0.069	0.000	0.000	0.000	0.000
329	A	393	GLU	-1	-0.826	-0.912	21.552	13.519	13.519	0.000	0.000	0.000	0.000
330	A	394	ILE	0	-0.067	-0.012	20.505	0.500	0.500	0.000	0.000	0.000	0.000
331	A	395	GLN	0	-0.032	-0.011	20.927	-0.156	-0.156	0.000	0.000	0.000	0.000
332	A	396	VAL	0	-0.040	-0.018	18.678	0.931	0.931	0.000	0.000	0.000	0.000
333	A	397	SER	0	0.015	0.001	15.143	-0.504	-0.504	0.000	0.000	0.000	0.000
334	A	398	ARG	1	0.799	0.877	12.794	-17.782	-17.782	0.000	0.000	0.000	0.000
335	A	399	ILE	0	0.007	0.022	16.432	-0.009	-0.009	0.000	0.000	0.000	0.000
336	A	400	ARG	1	0.821	0.887	13.172	-16.967	-16.967	0.000	0.000	0.000	0.000
337	A	401	CYS	0	0.009	0.012	18.377	-0.296	-0.296	0.000	0.000	0.000	0.000
338	A	402	GLY	0	0.052	0.034	20.110	0.486	0.486	0.000	0.000	0.000	0.000
339	A	403	LEU	0	-0.034	-0.012	21.771	-0.387	-0.387	0.000	0.000	0.000	0.000
340	A	404	SER	0	-0.011	-0.017	24.999	-0.461	-0.461	0.000	0.000	0.000	0.000
341	A	405	HIS	0	-0.021	-0.016	18.955	-0.732	-0.732	0.000	0.000	0.000	0.000
342	A	406	PHE	0	0.037	0.023	21.541	0.094	0.094	0.000	0.000	0.000	0.000
343	A	407	ALA	0	-0.004	-0.009	16.523	0.320	0.320	0.000	0.000	0.000	0.000
344	A	408	ALA	0	0.029	0.016	17.810	-0.360	-0.360	0.000	0.000	0.000	0.000
345	A	409	LEU	0	-0.028	-0.009	11.065	0.517	0.517	0.000	0.000	0.000	0.000
346	A	410	THR	0	0.059	0.028	15.356	-0.323	-0.323	0.000	0.000	0.000	0.000
347	A	411	ASN	0	-0.020	-0.028	15.183	1.432	1.432	0.000	0.000	0.000	0.000
348	A	412	LYS	1	0.886	0.950	16.152	-16.410	-16.410	0.000	0.000	0.000	0.000
349	A	413	GLY	0	0.035	0.034	12.116	0.757	0.757	0.000	0.000	0.000	0.000
350	A	414	GLU	-1	-0.857	-0.916	12.221	18.823	18.823	0.000	0.000	0.000	0.000
351	A	415	LEU	0	0.015	0.014	12.481	-0.695	-0.695	0.000	0.000	0.000	0.000
352	A	416	PHE	0	0.002	-0.002	14.946	-0.389	-0.389	0.000	0.000	0.000	0.000
353	A	417	VAL	0	-0.021	-0.012	17.439	0.108	0.108	0.000	0.000	0.000	0.000
354	A	418	TRP	0	-0.002	-0.008	20.120	-0.123	-0.123	0.000	0.000	0.000	0.000
355	A	419	GLY	0	0.081	0.038	23.594	0.184	0.184	0.000	0.000	0.000	0.000
356	A	420	LYS	1	0.842	0.895	26.195	-9.890	-9.890	0.000	0.000	0.000	0.000
357	A	421	ASN	0	-0.003	-0.012	23.872	0.792	0.792	0.000	0.000	0.000	0.000
358	A	422	ILE	0	0.000	-0.008	25.238	-0.205	-0.205	0.000	0.000	0.000	0.000
359	A	423	ARG	1	0.820	0.892	24.277	-10.382	-10.382	0.000	0.000	0.000	0.000
360	A	424	GLY	0	0.069	0.029	23.118	0.326	0.326	0.000	0.000	0.000	0.000
361	A	425	CYS	0	-0.068	-0.022	20.184	0.642	0.642	0.000	0.000	0.000	0.000
362	A	426	LEU	0	0.051	0.027	19.113	0.605	0.605	0.000	0.000	0.000	0.000
363	A	427	GLY	0	-0.002	0.011	17.504	0.650	0.650	0.000	0.000	0.000	0.000
364	A	428	ILE	0	0.014	-0.011	17.956	0.738	0.738	0.000	0.000	0.000	0.000
365	A	429	GLY	0	-0.027	-0.005	20.657	-0.430	-0.430	0.000	0.000	0.000	0.000
366	A	430	ARG	1	0.814	0.902	22.307	-11.906	-11.906	0.000	0.000	0.000	0.000
367	A	431	LEU	0	-0.016	-0.029	24.762	0.377	0.377	0.000	0.000	0.000	0.000
368	A	432	GLU	-1	-0.824	-0.891	27.270	10.655	10.655	0.000	0.000	0.000	0.000
369	A	433	ASP	-1	-0.807	-0.878	27.392	10.549	10.549	0.000	0.000	0.000	0.000
370	A	434	GLN	0	-0.015	-0.003	24.191	-0.176	-0.176	0.000	0.000	0.000	0.000
371	A	435	TYR	0	0.040	0.005	27.175	0.052	0.052	0.000	0.000	0.000	0.000
372	A	436	PHE	0	0.005	0.021	27.840	-0.293	-0.293	0.000	0.000	0.000	0.000
373	A	437	PRO	0	0.003	0.008	22.822	0.231	0.231	0.000	0.000	0.000	0.000
374	A	438	TRP	0	0.009	0.006	21.320	-0.625	-0.625	0.000	0.000	0.000	0.000
375	A	439	ARG	1	0.839	0.922	14.647	-18.469	-18.469	0.000	0.000	0.000	0.000
376	A	440	VAL	0	-0.007	-0.004	14.626	-0.227	-0.227	0.000	0.000	0.000	0.000
377	A	441	THR	0	-0.018	-0.023	14.235	0.720	0.720	0.000	0.000	0.000	0.000
378	A	442	MET	0	-0.005	0.004	9.160	-0.186	-0.186	0.000	0.000	0.000	0.000
379	A	443	PRO	0	-0.032	-0.014	8.365	0.321	0.321	0.000	0.000	0.000	0.000
380	A	444	GLY	0	0.009	-0.008	5.982	6.793	6.793	0.000	0.000	0.000	0.000
381	A	445	GLU	-1	-0.923	-0.943	6.366	28.689	28.689	0.000	0.000	0.000	0.000
382	A	446	PRO	0	-0.016	-0.026	6.571	3.494	3.494	0.000	0.000	0.000	0.000
383	A	447	VAL	0	-0.015	0.002	5.248	-0.727	-0.727	0.000	0.000	0.000	0.000
384	A	448	ASP	-1	-0.773	-0.856	7.862	17.268	17.268	0.000	0.000	0.000	0.000
385	A	449	VAL	0	-0.038	-0.024	9.075	1.531	1.531	0.000	0.000	0.000	0.000
386	A	450	ALA	0	0.005	0.012	11.732	-0.869	-0.869	0.000	0.000	0.000	0.000
387	A	451	CYS	0	-0.019	-0.011	14.287	0.649	0.649	0.000	0.000	0.000	0.000
388	A	452	GLY	0	0.073	0.040	17.627	-0.296	-0.296	0.000	0.000	0.000	0.000
389	A	453	VAL	0	-0.022	-0.013	20.408	-0.248	-0.248	0.000	0.000	0.000	0.000
390	A	454	ASP	-1	-0.838	-0.923	22.801	11.801	11.801	0.000	0.000	0.000	0.000
391	A	455	HIS	0	-0.053	-0.030	17.204	-0.201	-0.201	0.000	0.000	0.000	0.000
392	A	456	MET	0	0.016	0.024	14.488	-0.533	-0.533	0.000	0.000	0.000	0.000
393	A	457	VAL	0	0.013	0.011	10.028	0.523	0.523	0.000	0.000	0.000	0.000
394	A	458	THR	0	-0.014	-0.005	7.666	-0.752	-0.752	0.000	0.000	0.000	0.000
395	A	459	LEU	0	-0.014	0.002	5.148	1.586	1.586	0.000	0.000	0.000	0.000
396	A	460	ALA	0	0.046	0.008	3.812	-2.177	-1.775	-0.001	-0.092	-0.309	0.000
397	A	461	LYS	1	0.914	0.908	1.851	-84.654	-90.820	25.112	-10.569	-8.376	0.000
398	A	462	SER	0	-0.007	-0.007	1.688	-35.245	-40.050	18.125	-6.569	-6.752	0.061

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:59:ASP)