FMO DATABASE

FMODB ID: GYY61

Calculation Name: 3OLM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3OLM

Chain ID: A

ChEMBL ID:

UniProt ID: P39940

Base Structure: X-ray

Registration Date: 2023-09-27

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	412
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7511584.905217
FMO2-HF: Nuclear repulsion	7340916.187386
FMO2-HF: Total energy	-170668.717831
FMO2-MP2: Total energy	-171167.628148

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:385:GLN)

Summations of interaction energy for fragment #1(A:385:GLN)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-1.332	1.019	0.022	-1.26	-1.113	0.003

Interaction energy analysis for fragmet #1(A:385:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / q_NPA : -0.006

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	387	GLY	0	0.024	0.015	3.376	-1.838	0.513	0.022	-1.260	-1.113	0.003
4	A	388	PRO	0	-0.022	-0.025	5.780	0.437	0.437	0.000	0.000	0.000	0.000
5	A	389	LEU	0	0.019	0.020	8.742	-0.191	-0.191	0.000	0.000	0.000	0.000
6	A	390	PRO	0	0.014	0.009	11.668	0.070	0.070	0.000	0.000	0.000	0.000
7	A	391	SER	0	0.006	-0.007	14.688	0.129	0.129	0.000	0.000	0.000	0.000
8	A	392	GLY	0	0.015	0.005	17.395	-0.001	-0.001	0.000	0.000	0.000	0.000
9	A	393	TRP	0	-0.044	-0.012	15.517	0.001	0.001	0.000	0.000	0.000	0.000
10	A	394	GLU	-1	-0.795	-0.857	16.247	-0.068	-0.068	0.000	0.000	0.000	0.000
11	A	395	MET	0	-0.043	-0.026	10.546	-0.124	-0.124	0.000	0.000	0.000	0.000
12	A	396	ARG	1	0.820	0.872	15.658	0.189	0.189	0.000	0.000	0.000	0.000
13	A	397	LEU	0	0.008	0.003	15.591	-0.021	-0.021	0.000	0.000	0.000	0.000
14	A	398	THR	0	0.001	-0.011	19.327	-0.017	-0.017	0.000	0.000	0.000	0.000
15	A	399	ASN	0	-0.014	0.001	21.748	-0.018	-0.018	0.000	0.000	0.000	0.000
16	A	400	THR	0	-0.006	0.013	21.697	0.027	0.027	0.000	0.000	0.000	0.000
17	A	401	ALA	0	0.049	0.017	19.172	0.016	0.016	0.000	0.000	0.000	0.000
18	A	402	ARG	1	0.885	0.951	18.163	-0.762	-0.762	0.000	0.000	0.000	0.000
19	A	403	VAL	0	0.016	0.013	11.777	0.047	0.047	0.000	0.000	0.000	0.000
20	A	404	TYR	0	-0.093	-0.076	13.212	0.005	0.005	0.000	0.000	0.000	0.000
21	A	405	PHE	0	0.002	0.013	8.496	0.261	0.261	0.000	0.000	0.000	0.000
22	A	406	VAL	0	0.045	0.006	8.394	-0.470	-0.470	0.000	0.000	0.000	0.000
23	A	407	ASP	-1	-0.731	-0.807	7.426	5.464	5.464	0.000	0.000	0.000	0.000
24	A	408	HIS	0	0.058	0.005	6.972	-1.270	-1.270	0.000	0.000	0.000	0.000
25	A	409	ASN	0	-0.077	-0.031	6.612	-1.244	-1.244	0.000	0.000	0.000	0.000
26	A	410	THR	0	-0.032	-0.051	10.271	-0.559	-0.559	0.000	0.000	0.000	0.000
27	A	411	LYS	1	0.826	0.930	11.478	-2.331	-2.331	0.000	0.000	0.000	0.000
28	A	412	THR	0	0.000	-0.004	12.349	-0.263	-0.263	0.000	0.000	0.000	0.000
29	A	413	THR	0	-0.026	-0.037	12.052	0.368	0.368	0.000	0.000	0.000	0.000
30	A	414	THR	0	-0.006	-0.008	12.776	-0.152	-0.152	0.000	0.000	0.000	0.000
31	A	415	TRP	0	-0.017	-0.025	13.979	0.100	0.100	0.000	0.000	0.000	0.000
32	A	416	ASP	-1	-0.841	-0.893	15.286	1.003	1.003	0.000	0.000	0.000	0.000
33	A	417	ASP	-1	-0.745	-0.842	9.942	1.947	1.947	0.000	0.000	0.000	0.000
34	A	418	PRO	0	0.001	-0.002	8.044	-0.219	-0.219	0.000	0.000	0.000	0.000
35	A	419	ARG	1	0.786	0.865	6.842	-1.133	-1.133	0.000	0.000	0.000	0.000
36	A	420	LEU	0	-0.040	-0.015	10.448	-0.336	-0.336	0.000	0.000	0.000	0.000
37	A	421	PRO	0	-0.020	-0.016	14.279	0.107	0.107	0.000	0.000	0.000	0.000
38	A	422	SER	0	-0.024	-0.025	16.785	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	423	SER	0	-0.038	-0.013	18.572	-0.038	-0.038	0.000	0.000	0.000	0.000
40	A	424	LEU	0	0.013	-0.006	21.061	0.043	0.043	0.000	0.000	0.000	0.000
41	A	425	ASP	-1	-0.751	-0.825	22.875	0.699	0.699	0.000	0.000	0.000	0.000
42	A	426	GLN	0	0.052	0.009	24.471	-0.018	-0.018	0.000	0.000	0.000	0.000
43	A	427	ASN	0	-0.025	-0.024	28.275	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	428	VAL	0	-0.009	0.021	25.966	-0.012	-0.012	0.000	0.000	0.000	0.000
45	A	429	PRO	0	0.048	0.017	29.047	-0.015	-0.015	0.000	0.000	0.000	0.000
46	A	430	GLN	0	0.060	0.026	29.628	0.047	0.047	0.000	0.000	0.000	0.000
47	A	431	TYR	0	0.067	0.029	30.306	0.027	0.027	0.000	0.000	0.000	0.000
48	A	432	LYS	1	0.860	0.933	24.837	-0.651	-0.651	0.000	0.000	0.000	0.000
49	A	433	ARG	1	0.840	0.919	25.669	-0.442	-0.442	0.000	0.000	0.000	0.000
50	A	434	ASP	-1	-0.791	-0.876	25.615	0.504	0.504	0.000	0.000	0.000	0.000
51	A	435	PHE	0	0.060	0.039	25.404	0.028	0.028	0.000	0.000	0.000	0.000
52	A	436	ARG	1	0.828	0.872	20.340	-0.778	-0.778	0.000	0.000	0.000	0.000
53	A	437	ARG	1	0.835	0.890	22.035	-0.432	-0.432	0.000	0.000	0.000	0.000
54	A	438	LYS	1	0.824	0.910	23.278	-0.409	-0.409	0.000	0.000	0.000	0.000
55	A	439	VAL	0	0.029	0.014	20.447	0.012	0.012	0.000	0.000	0.000	0.000
56	A	440	ILE	0	-0.035	-0.013	17.861	0.057	0.057	0.000	0.000	0.000	0.000
57	A	441	TYR	0	0.006	0.019	19.695	0.040	0.040	0.000	0.000	0.000	0.000
58	A	442	PHE	0	0.039	0.025	22.223	0.013	0.013	0.000	0.000	0.000	0.000
59	A	443	ARG	1	0.832	0.896	18.604	-0.819	-0.819	0.000	0.000	0.000	0.000
60	A	444	SER	0	-0.036	-0.017	17.543	0.067	0.067	0.000	0.000	0.000	0.000
61	A	445	GLN	0	0.011	0.004	18.810	-0.072	-0.072	0.000	0.000	0.000	0.000
62	A	446	PRO	0	-0.022	-0.028	21.086	0.033	0.033	0.000	0.000	0.000	0.000
63	A	447	ALA	0	0.010	0.007	21.863	0.009	0.009	0.000	0.000	0.000	0.000
64	A	448	LEU	0	0.004	0.014	21.868	-0.016	-0.016	0.000	0.000	0.000	0.000
65	A	449	ARG	1	0.791	0.907	17.051	-0.671	-0.671	0.000	0.000	0.000	0.000
66	A	450	ILE	0	-0.021	-0.009	15.863	-0.057	-0.057	0.000	0.000	0.000	0.000
67	A	451	LEU	0	0.015	0.014	16.801	0.028	0.028	0.000	0.000	0.000	0.000
68	A	452	PRO	0	-0.040	-0.038	15.118	0.008	0.008	0.000	0.000	0.000	0.000
69	A	453	GLY	0	0.039	0.023	16.904	-0.083	-0.083	0.000	0.000	0.000	0.000
70	A	454	GLN	0	-0.036	-0.027	18.016	0.036	0.036	0.000	0.000	0.000	0.000
71	A	455	CYS	0	-0.040	-0.003	20.651	-0.046	-0.046	0.000	0.000	0.000	0.000
72	A	456	HIS	0	-0.024	-0.025	22.596	0.031	0.031	0.000	0.000	0.000	0.000
73	A	457	ILE	0	0.025	0.022	25.759	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	458	LYS	1	0.766	0.865	28.459	-0.149	-0.149	0.000	0.000	0.000	0.000
75	A	459	VAL	0	0.027	0.018	31.051	-0.010	-0.010	0.000	0.000	0.000	0.000
76	A	460	ARG	1	0.840	0.907	33.583	-0.150	-0.150	0.000	0.000	0.000	0.000
77	A	461	ARG	1	0.829	0.901	30.516	-0.269	-0.269	0.000	0.000	0.000	0.000
78	A	462	LYS	1	0.864	0.914	35.731	-0.165	-0.165	0.000	0.000	0.000	0.000
79	A	463	ASN	0	-0.028	-0.018	38.267	-0.015	-0.015	0.000	0.000	0.000	0.000
80	A	464	ILE	0	0.000	0.007	32.379	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	465	PHE	0	0.079	0.039	36.154	0.009	0.009	0.000	0.000	0.000	0.000
82	A	466	GLU	-1	-0.828	-0.905	38.193	0.150	0.150	0.000	0.000	0.000	0.000
83	A	467	ASP	-1	-0.784	-0.881	35.694	0.172	0.172	0.000	0.000	0.000	0.000
84	A	468	ALA	0	0.001	-0.009	33.518	0.003	0.003	0.000	0.000	0.000	0.000
85	A	469	TYR	0	-0.024	-0.008	34.584	0.007	0.007	0.000	0.000	0.000	0.000
86	A	470	GLN	0	0.014	0.007	37.116	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	471	GLU	-1	-0.841	-0.925	31.506	0.204	0.204	0.000	0.000	0.000	0.000
88	A	472	ILE	0	-0.059	-0.035	29.608	0.005	0.005	0.000	0.000	0.000	0.000
89	A	473	MET	0	-0.008	0.020	32.504	0.011	0.011	0.000	0.000	0.000	0.000
90	A	474	ARG	1	0.816	0.926	34.165	-0.164	-0.164	0.000	0.000	0.000	0.000
91	A	475	GLN	0	0.003	0.010	27.631	0.007	0.007	0.000	0.000	0.000	0.000
92	A	476	THR	0	0.007	-0.015	29.582	0.009	0.009	0.000	0.000	0.000	0.000
93	A	477	PRO	0	0.034	0.000	29.290	0.018	0.018	0.000	0.000	0.000	0.000
94	A	478	GLU	-1	-0.821	-0.913	26.130	0.313	0.313	0.000	0.000	0.000	0.000
95	A	479	ASP	-1	-0.837	-0.897	24.874	0.242	0.242	0.000	0.000	0.000	0.000
96	A	480	LEU	0	0.030	0.009	24.786	0.029	0.029	0.000	0.000	0.000	0.000
97	A	481	LYS	1	0.849	0.939	22.872	-0.303	-0.303	0.000	0.000	0.000	0.000
98	A	482	LYS	1	0.779	0.918	19.853	-0.224	-0.224	0.000	0.000	0.000	0.000
99	A	483	ARG	1	0.837	0.895	15.214	-0.757	-0.757	0.000	0.000	0.000	0.000
100	A	484	LEU	0	0.047	0.026	18.857	-0.059	-0.059	0.000	0.000	0.000	0.000
101	A	485	MET	0	-0.094	-0.036	19.584	0.085	0.085	0.000	0.000	0.000	0.000
102	A	486	ILE	0	0.056	0.034	22.528	-0.034	-0.034	0.000	0.000	0.000	0.000
103	A	487	LYS	1	0.858	0.929	24.815	-0.213	-0.213	0.000	0.000	0.000	0.000
104	A	488	PHE	0	0.062	0.024	27.908	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	489	ASP	-1	-0.849	-0.932	31.223	0.136	0.136	0.000	0.000	0.000	0.000
106	A	490	GLY	0	-0.009	-0.008	34.071	0.004	0.004	0.000	0.000	0.000	0.000
107	A	491	GLU	-1	-0.856	-0.905	33.588	0.195	0.195	0.000	0.000	0.000	0.000
108	A	492	GLU	-1	-0.923	-0.952	28.753	0.201	0.201	0.000	0.000	0.000	0.000
109	A	501	ARG	1	0.819	0.903	20.640	-0.652	-0.652	0.000	0.000	0.000	0.000
110	A	502	GLU	-1	-0.768	-0.864	25.558	0.339	0.339	0.000	0.000	0.000	0.000
111	A	503	PHE	0	-0.005	-0.001	27.694	-0.023	-0.023	0.000	0.000	0.000	0.000
112	A	504	PHE	0	0.039	0.008	25.354	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	505	PHE	0	0.007	0.031	29.654	-0.012	-0.012	0.000	0.000	0.000	0.000
114	A	506	LEU	0	0.039	0.010	31.636	-0.019	-0.019	0.000	0.000	0.000	0.000
115	A	507	LEU	0	-0.002	0.003	32.188	-0.018	-0.018	0.000	0.000	0.000	0.000
116	A	508	SER	0	-0.043	-0.040	32.530	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	509	HIS	0	-0.031	-0.029	35.080	-0.025	-0.025	0.000	0.000	0.000	0.000
118	A	510	GLU	-1	-0.826	-0.878	37.536	0.185	0.185	0.000	0.000	0.000	0.000
119	A	511	MET	0	-0.081	-0.035	33.542	-0.011	-0.011	0.000	0.000	0.000	0.000
120	A	512	PHE	0	-0.026	-0.021	35.462	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	513	ASN	0	0.019	0.016	40.855	-0.010	-0.010	0.000	0.000	0.000	0.000
122	A	514	PRO	0	0.017	0.001	43.406	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	515	PHE	0	-0.027	-0.004	46.818	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	516	TYR	0	-0.084	-0.055	42.440	-0.012	-0.012	0.000	0.000	0.000	0.000
125	A	517	CYS	0	-0.058	-0.025	46.925	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	518	LEU	0	0.002	0.007	42.569	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	519	PHE	0	0.016	-0.019	40.116	0.007	0.007	0.000	0.000	0.000	0.000
128	A	520	GLU	-1	-0.823	-0.905	45.211	0.155	0.155	0.000	0.000	0.000	0.000
129	A	521	TYR	0	0.031	0.001	43.925	0.006	0.006	0.000	0.000	0.000	0.000
130	A	522	SER	0	-0.006	-0.017	45.902	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	523	ALA	0	0.039	0.033	48.459	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	524	TYR	0	-0.049	-0.038	50.941	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	525	ASP	-1	-0.925	-0.942	49.711	0.175	0.175	0.000	0.000	0.000	0.000
134	A	526	ASN	0	0.060	0.021	46.258	0.002	0.002	0.000	0.000	0.000	0.000
135	A	527	TYR	0	-0.082	-0.035	44.335	0.000	0.000	0.000	0.000	0.000	0.000
136	A	528	THR	0	0.006	-0.001	41.597	0.009	0.009	0.000	0.000	0.000	0.000
137	A	529	ILE	0	-0.054	-0.005	38.996	-0.013	-0.013	0.000	0.000	0.000	0.000
138	A	530	GLN	0	-0.015	-0.023	42.695	0.004	0.004	0.000	0.000	0.000	0.000
139	A	531	ILE	0	-0.012	-0.010	41.850	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	532	ASN	0	0.030	0.023	45.362	-0.010	-0.010	0.000	0.000	0.000	0.000
141	A	533	PRO	0	0.034	0.029	48.640	0.001	0.001	0.000	0.000	0.000	0.000
142	A	534	ASN	0	0.009	0.003	51.162	-0.010	-0.010	0.000	0.000	0.000	0.000
143	A	535	SER	0	0.042	0.015	47.973	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	536	GLY	0	-0.021	-0.018	49.930	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	537	ILE	0	-0.038	-0.010	51.940	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	538	ASN	0	-0.004	0.007	48.662	-0.008	-0.008	0.000	0.000	0.000	0.000
147	A	539	PRO	0	0.001	-0.010	49.432	0.006	0.006	0.000	0.000	0.000	0.000
148	A	540	GLU	-1	-0.834	-0.911	45.313	0.139	0.139	0.000	0.000	0.000	0.000
149	A	541	HIS	0	-0.004	-0.003	45.049	0.011	0.011	0.000	0.000	0.000	0.000
150	A	542	LEU	0	0.027	0.019	43.991	0.011	0.011	0.000	0.000	0.000	0.000
151	A	543	ASN	0	-0.027	-0.017	41.790	0.011	0.011	0.000	0.000	0.000	0.000
152	A	544	TYR	0	0.002	0.001	40.135	0.015	0.015	0.000	0.000	0.000	0.000
153	A	545	PHE	0	0.007	0.007	39.478	0.014	0.014	0.000	0.000	0.000	0.000
154	A	546	LYS	1	0.875	0.954	36.331	-0.197	-0.197	0.000	0.000	0.000	0.000
155	A	547	PHE	0	0.005	-0.016	34.073	0.018	0.018	0.000	0.000	0.000	0.000
156	A	548	ILE	0	0.026	-0.004	34.680	0.020	0.020	0.000	0.000	0.000	0.000
157	A	549	GLY	0	0.023	0.012	34.511	0.021	0.021	0.000	0.000	0.000	0.000
158	A	550	ARG	1	0.743	0.833	31.747	-0.219	-0.219	0.000	0.000	0.000	0.000
159	A	551	VAL	0	-0.010	-0.006	30.381	0.035	0.035	0.000	0.000	0.000	0.000
160	A	552	VAL	0	0.016	0.000	29.761	0.036	0.036	0.000	0.000	0.000	0.000
161	A	553	GLY	0	0.036	0.016	29.430	0.032	0.032	0.000	0.000	0.000	0.000
162	A	554	LEU	0	-0.041	-0.021	25.499	0.048	0.048	0.000	0.000	0.000	0.000
163	A	555	GLY	0	0.033	0.009	24.939	0.051	0.051	0.000	0.000	0.000	0.000
164	A	556	VAL	0	0.021	0.027	24.615	0.066	0.066	0.000	0.000	0.000	0.000
165	A	557	PHE	0	0.013	0.019	20.684	0.087	0.087	0.000	0.000	0.000	0.000
166	A	558	HIS	0	-0.058	-0.038	20.256	0.159	0.159	0.000	0.000	0.000	0.000
167	A	559	ARG	1	0.804	0.899	15.564	-1.204	-1.204	0.000	0.000	0.000	0.000
168	A	560	ARG	1	0.805	0.897	18.304	-0.827	-0.827	0.000	0.000	0.000	0.000
169	A	561	PHE	0	0.007	0.012	23.664	-0.010	-0.010	0.000	0.000	0.000	0.000
170	A	562	LEU	0	-0.019	-0.002	27.287	-0.009	-0.009	0.000	0.000	0.000	0.000
171	A	563	ASP	-1	-0.809	-0.882	30.894	0.351	0.351	0.000	0.000	0.000	0.000
172	A	564	ALA	0	0.022	0.007	33.396	-0.023	-0.023	0.000	0.000	0.000	0.000
173	A	565	PHE	0	0.017	0.006	35.472	0.021	0.021	0.000	0.000	0.000	0.000
174	A	566	PHE	0	0.000	0.011	34.918	-0.017	-0.017	0.000	0.000	0.000	0.000
175	A	567	VAL	0	0.041	0.036	39.640	0.005	0.005	0.000	0.000	0.000	0.000
176	A	568	GLY	0	0.035	0.005	40.214	0.006	0.006	0.000	0.000	0.000	0.000
177	A	569	ALA	0	0.029	0.007	40.575	0.009	0.009	0.000	0.000	0.000	0.000
178	A	570	LEU	0	0.037	0.020	39.516	0.000	0.000	0.000	0.000	0.000	0.000
179	A	571	TYR	0	-0.023	-0.041	35.110	0.009	0.009	0.000	0.000	0.000	0.000
180	A	572	LYS	1	0.790	0.882	37.538	-0.219	-0.219	0.000	0.000	0.000	0.000
181	A	573	MET	0	0.012	0.023	40.016	0.000	0.000	0.000	0.000	0.000	0.000
182	A	574	MET	0	-0.030	-0.019	33.870	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	575	LEU	0	-0.105	-0.041	33.448	0.003	0.003	0.000	0.000	0.000	0.000
184	A	576	ARG	1	0.903	0.953	36.986	-0.235	-0.235	0.000	0.000	0.000	0.000
185	A	577	LYS	1	0.841	0.921	37.408	-0.299	-0.299	0.000	0.000	0.000	0.000
186	A	578	LYS	1	0.856	0.932	42.020	-0.170	-0.170	0.000	0.000	0.000	0.000
187	A	579	VAL	0	0.040	0.027	45.312	0.008	0.008	0.000	0.000	0.000	0.000
188	A	580	VAL	0	-0.042	-0.028	47.202	-0.011	-0.011	0.000	0.000	0.000	0.000
189	A	581	LEU	0	0.113	0.047	49.835	0.005	0.005	0.000	0.000	0.000	0.000
190	A	582	GLN	0	0.029	0.018	48.414	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	583	ASP	-1	-0.799	-0.886	45.442	0.218	0.218	0.000	0.000	0.000	0.000
192	A	584	MET	0	-0.020	0.016	47.353	0.006	0.006	0.000	0.000	0.000	0.000
193	A	585	GLU	-1	-0.915	-0.942	48.399	0.177	0.177	0.000	0.000	0.000	0.000
194	A	586	GLY	0	-0.012	-0.008	45.841	0.000	0.000	0.000	0.000	0.000	0.000
195	A	587	VAL	0	-0.087	-0.046	46.221	0.005	0.005	0.000	0.000	0.000	0.000
196	A	588	ASP	-1	-0.754	-0.884	48.165	0.149	0.149	0.000	0.000	0.000	0.000
197	A	589	ALA	0	0.095	0.048	51.725	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	590	GLU	-1	-0.863	-0.909	53.133	0.128	0.128	0.000	0.000	0.000	0.000
199	A	591	VAL	0	0.029	0.013	54.867	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	592	TYR	0	-0.095	-0.057	52.362	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	593	ASN	0	-0.027	-0.022	55.031	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	594	SER	0	-0.015	-0.010	57.901	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	595	LEU	0	-0.023	-0.023	56.234	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	596	ASN	0	-0.073	-0.028	56.773	0.001	0.001	0.000	0.000	0.000	0.000
205	A	597	TRP	0	0.049	0.031	58.807	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	598	MET	0	0.005	-0.001	62.261	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	599	LEU	0	-0.086	-0.046	58.269	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	600	GLU	-1	-0.944	-0.970	60.113	0.126	0.126	0.000	0.000	0.000	0.000
209	A	601	ASN	0	-0.095	-0.039	63.764	-0.006	-0.006	0.000	0.000	0.000	0.000
210	A	602	SER	0	-0.072	-0.056	67.223	0.001	0.001	0.000	0.000	0.000	0.000
211	A	603	ILE	0	-0.006	-0.020	66.960	0.000	0.000	0.000	0.000	0.000	0.000
212	A	604	ASP	-1	-0.838	-0.916	70.369	0.084	0.084	0.000	0.000	0.000	0.000
213	A	605	GLY	0	-0.036	-0.009	73.611	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	606	VAL	0	-0.109	-0.052	70.750	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	607	LEU	0	0.001	-0.006	66.632	0.002	0.002	0.000	0.000	0.000	0.000
216	A	608	ASP	-1	-0.910	-0.933	70.710	0.082	0.082	0.000	0.000	0.000	0.000
217	A	609	LEU	0	-0.011	0.002	65.406	0.001	0.001	0.000	0.000	0.000	0.000
218	A	610	THR	0	0.046	0.014	67.960	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	611	PHE	0	-0.042	-0.026	63.577	0.005	0.005	0.000	0.000	0.000	0.000
220	A	612	SER	0	-0.084	-0.048	63.584	0.001	0.001	0.000	0.000	0.000	0.000
221	A	613	ALA	0	0.052	0.030	59.786	0.002	0.002	0.000	0.000	0.000	0.000
222	A	614	ASP	-1	-0.928	-0.963	61.429	0.105	0.105	0.000	0.000	0.000	0.000
223	A	615	ASP	-1	-0.782	-0.872	55.628	0.141	0.141	0.000	0.000	0.000	0.000
224	A	616	GLU	-1	-0.963	-0.975	58.313	0.110	0.110	0.000	0.000	0.000	0.000
225	A	617	ARG	1	0.849	0.909	56.382	-0.107	-0.107	0.000	0.000	0.000	0.000
226	A	618	PHE	0	-0.039	-0.036	54.553	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	619	GLY	0	0.017	0.019	59.472	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	620	GLU	-1	-0.959	-0.959	61.991	0.095	0.095	0.000	0.000	0.000	0.000
229	A	621	VAL	0	0.053	0.027	61.888	0.004	0.004	0.000	0.000	0.000	0.000
230	A	622	VAL	0	-0.042	-0.027	59.770	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	623	THR	0	-0.015	-0.012	62.008	0.002	0.002	0.000	0.000	0.000	0.000
232	A	624	VAL	0	-0.008	-0.008	58.949	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	625	ASP	-1	-0.807	-0.869	62.048	0.094	0.094	0.000	0.000	0.000	0.000
234	A	626	LEU	0	-0.006	-0.007	59.146	0.003	0.003	0.000	0.000	0.000	0.000
235	A	627	LYS	1	0.811	0.892	60.821	-0.096	-0.096	0.000	0.000	0.000	0.000
236	A	628	PRO	0	-0.021	-0.026	63.299	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	629	ASP	-1	-0.850	-0.925	65.961	0.078	0.078	0.000	0.000	0.000	0.000
238	A	630	GLY	0	0.031	0.026	65.907	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	631	ARG	1	0.786	0.856	64.972	-0.092	-0.092	0.000	0.000	0.000	0.000
240	A	632	ASN	0	-0.094	-0.052	68.727	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	633	ILE	0	-0.067	-0.019	68.490	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	634	GLU	-1	-0.852	-0.930	69.424	0.084	0.084	0.000	0.000	0.000	0.000
243	A	635	VAL	0	-0.064	-0.026	65.877	0.001	0.001	0.000	0.000	0.000	0.000
244	A	636	THR	0	0.019	0.011	68.985	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	637	ASP	-1	-0.714	-0.886	68.684	0.098	0.098	0.000	0.000	0.000	0.000
246	A	638	GLY	0	-0.067	-0.024	68.226	0.002	0.002	0.000	0.000	0.000	0.000
247	A	639	ASN	0	-0.040	-0.025	66.564	0.002	0.002	0.000	0.000	0.000	0.000
248	A	640	LYS	1	0.886	0.959	64.190	-0.099	-0.099	0.000	0.000	0.000	0.000
249	A	641	LYS	1	0.829	0.901	56.756	-0.129	-0.129	0.000	0.000	0.000	0.000
250	A	642	GLU	-1	-0.835	-0.902	60.295	0.106	0.106	0.000	0.000	0.000	0.000
251	A	643	TYR	0	0.017	0.011	60.449	0.004	0.004	0.000	0.000	0.000	0.000
252	A	644	VAL	0	0.048	0.020	57.585	0.004	0.004	0.000	0.000	0.000	0.000
253	A	645	GLU	-1	-0.885	-0.925	55.446	0.141	0.141	0.000	0.000	0.000	0.000
254	A	646	LEU	0	-0.030	-0.012	55.557	0.006	0.006	0.000	0.000	0.000	0.000
255	A	647	TYR	0	0.097	0.041	56.250	0.006	0.006	0.000	0.000	0.000	0.000
256	A	648	THR	0	-0.071	-0.045	52.471	0.007	0.007	0.000	0.000	0.000	0.000
257	A	649	GLN	0	-0.079	-0.045	50.887	0.010	0.010	0.000	0.000	0.000	0.000
258	A	650	TRP	0	0.090	0.046	51.720	0.006	0.006	0.000	0.000	0.000	0.000
259	A	651	ARG	1	0.813	0.884	50.186	-0.158	-0.158	0.000	0.000	0.000	0.000
260	A	652	ILE	0	-0.052	-0.025	46.984	0.006	0.006	0.000	0.000	0.000	0.000
261	A	653	VAL	0	-0.044	-0.030	46.905	0.008	0.008	0.000	0.000	0.000	0.000
262	A	654	ASP	-1	-0.878	-0.953	48.767	0.147	0.147	0.000	0.000	0.000	0.000
263	A	655	ARG	1	0.718	0.843	50.922	-0.155	-0.155	0.000	0.000	0.000	0.000
264	A	656	VAL	0	0.027	0.007	46.201	0.001	0.001	0.000	0.000	0.000	0.000
265	A	657	GLN	0	-0.002	0.010	47.091	0.008	0.008	0.000	0.000	0.000	0.000
266	A	658	GLU	-1	-0.938	-0.964	46.615	0.144	0.144	0.000	0.000	0.000	0.000
267	A	659	GLN	0	0.041	0.009	45.342	0.009	0.009	0.000	0.000	0.000	0.000
268	A	660	PHE	0	0.024	0.000	39.885	0.012	0.012	0.000	0.000	0.000	0.000
269	A	661	LYS	1	0.860	0.932	41.663	-0.167	-0.167	0.000	0.000	0.000	0.000
270	A	662	ALA	0	-0.015	-0.006	41.070	0.009	0.009	0.000	0.000	0.000	0.000
271	A	663	PHE	0	0.007	-0.002	36.105	0.009	0.009	0.000	0.000	0.000	0.000
272	A	664	MET	0	-0.021	-0.002	35.405	0.015	0.015	0.000	0.000	0.000	0.000
273	A	665	ASP	-1	-0.898	-0.950	36.483	0.208	0.208	0.000	0.000	0.000	0.000
274	A	666	GLY	0	-0.011	0.001	35.153	0.005	0.005	0.000	0.000	0.000	0.000
275	A	667	PHE	0	0.006	0.004	30.769	0.024	0.024	0.000	0.000	0.000	0.000
276	A	668	ASN	0	0.024	-0.003	31.543	0.035	0.035	0.000	0.000	0.000	0.000
277	A	669	GLU	-1	-0.787	-0.848	31.721	0.242	0.242	0.000	0.000	0.000	0.000
278	A	670	LEU	0	-0.069	-0.048	26.260	0.011	0.011	0.000	0.000	0.000	0.000
279	A	671	ILE	0	-0.071	-0.038	26.149	0.047	0.047	0.000	0.000	0.000	0.000
280	A	672	PRO	0	0.035	0.023	28.171	-0.016	-0.016	0.000	0.000	0.000	0.000
281	A	673	GLU	-1	-0.792	-0.916	31.206	0.283	0.283	0.000	0.000	0.000	0.000
282	A	674	ASP	-1	-0.958	-0.972	31.442	0.334	0.334	0.000	0.000	0.000	0.000
283	A	675	LEU	0	-0.040	-0.019	26.176	0.024	0.024	0.000	0.000	0.000	0.000
284	A	676	VAL	0	0.006	0.002	28.986	0.034	0.034	0.000	0.000	0.000	0.000
285	A	677	THR	0	-0.038	-0.031	31.072	0.012	0.012	0.000	0.000	0.000	0.000
286	A	678	VAL	0	-0.067	-0.018	27.359	-0.007	-0.007	0.000	0.000	0.000	0.000
287	A	679	PHE	0	-0.050	-0.033	25.409	0.028	0.028	0.000	0.000	0.000	0.000
288	A	680	ASP	-1	-0.794	-0.882	31.526	0.353	0.353	0.000	0.000	0.000	0.000
289	A	681	GLU	-1	-0.732	-0.884	33.623	0.309	0.309	0.000	0.000	0.000	0.000
290	A	682	ARG	1	0.833	0.914	31.116	-0.406	-0.406	0.000	0.000	0.000	0.000
291	A	683	GLU	-1	-0.837	-0.917	29.768	0.475	0.475	0.000	0.000	0.000	0.000
292	A	684	LEU	0	0.006	0.005	29.789	0.035	0.035	0.000	0.000	0.000	0.000
293	A	685	GLU	-1	-0.832	-0.880	31.181	0.350	0.350	0.000	0.000	0.000	0.000
294	A	686	LEU	0	-0.038	-0.022	28.508	0.022	0.022	0.000	0.000	0.000	0.000
295	A	687	LEU	0	-0.066	-0.046	24.400	0.052	0.052	0.000	0.000	0.000	0.000
296	A	688	ILE	0	-0.006	0.008	27.015	0.027	0.027	0.000	0.000	0.000	0.000
297	A	689	GLY	0	0.048	0.022	29.512	0.003	0.003	0.000	0.000	0.000	0.000
298	A	690	GLY	0	-0.048	-0.005	27.563	0.003	0.003	0.000	0.000	0.000	0.000
299	A	691	ILE	0	-0.036	-0.021	27.533	-0.033	-0.033	0.000	0.000	0.000	0.000
300	A	692	ALA	0	0.046	0.016	29.614	0.017	0.017	0.000	0.000	0.000	0.000
301	A	693	GLU	-1	-0.926	-0.947	31.676	0.312	0.312	0.000	0.000	0.000	0.000
302	A	694	ILE	0	-0.041	-0.020	29.994	0.037	0.037	0.000	0.000	0.000	0.000
303	A	695	ASP	-1	-0.816	-0.908	29.623	0.416	0.416	0.000	0.000	0.000	0.000
304	A	696	ILE	0	-0.031	-0.017	30.048	0.020	0.020	0.000	0.000	0.000	0.000
305	A	697	GLU	-1	-0.894	-0.952	29.485	0.397	0.397	0.000	0.000	0.000	0.000
306	A	698	ASP	-1	-0.822	-0.909	23.933	0.747	0.747	0.000	0.000	0.000	0.000
307	A	699	TRP	0	0.015	-0.008	24.613	0.044	0.044	0.000	0.000	0.000	0.000
308	A	700	LYS	1	0.847	0.932	25.052	-0.342	-0.342	0.000	0.000	0.000	0.000
309	A	701	LYS	1	0.877	0.947	22.904	-0.561	-0.561	0.000	0.000	0.000	0.000
310	A	702	HIS	0	-0.083	-0.058	19.620	0.119	0.119	0.000	0.000	0.000	0.000
311	A	703	THR	0	0.013	0.013	21.353	0.029	0.029	0.000	0.000	0.000	0.000
312	A	704	ASP	-1	-0.826	-0.891	17.503	1.021	1.021	0.000	0.000	0.000	0.000
313	A	705	TYR	0	0.043	0.014	21.045	-0.058	-0.058	0.000	0.000	0.000	0.000
314	A	706	ARG	1	0.860	0.919	18.366	-0.476	-0.476	0.000	0.000	0.000	0.000
315	A	707	GLY	0	0.021	0.008	23.905	-0.025	-0.025	0.000	0.000	0.000	0.000
316	A	708	TYR	0	-0.033	-0.038	26.795	-0.029	-0.029	0.000	0.000	0.000	0.000
317	A	709	GLN	0	-0.042	-0.020	24.966	0.007	0.007	0.000	0.000	0.000	0.000
318	A	710	GLU	-1	-0.803	-0.905	27.098	0.373	0.373	0.000	0.000	0.000	0.000
319	A	711	SER	0	0.018	0.015	28.772	-0.006	-0.006	0.000	0.000	0.000	0.000
320	A	712	ASP	-1	-0.849	-0.917	31.338	0.200	0.200	0.000	0.000	0.000	0.000
321	A	713	GLU	-1	-0.922	-0.960	33.175	0.166	0.166	0.000	0.000	0.000	0.000
322	A	714	VAL	0	0.019	0.006	34.240	0.008	0.008	0.000	0.000	0.000	0.000
323	A	715	ILE	0	-0.007	0.009	29.160	0.014	0.014	0.000	0.000	0.000	0.000
324	A	716	GLN	0	-0.052	-0.039	32.174	0.005	0.005	0.000	0.000	0.000	0.000
325	A	717	TRP	0	-0.025	-0.015	34.731	0.003	0.003	0.000	0.000	0.000	0.000
326	A	718	PHE	0	0.067	0.029	30.033	-0.003	-0.003	0.000	0.000	0.000	0.000
327	A	719	TRP	0	0.032	0.001	27.449	0.002	0.002	0.000	0.000	0.000	0.000
328	A	720	LYS	1	0.846	0.931	33.766	-0.195	-0.195	0.000	0.000	0.000	0.000
329	A	721	CYS	0	-0.017	0.041	36.682	-0.009	-0.009	0.000	0.000	0.000	0.000
330	A	722	VAL	0	0.011	-0.004	32.155	-0.003	-0.003	0.000	0.000	0.000	0.000
331	A	723	SER	0	-0.102	-0.062	35.477	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	724	GLU	-1	-0.795	-0.869	37.189	0.200	0.200	0.000	0.000	0.000	0.000
333	A	725	TRP	0	0.015	0.014	35.444	-0.005	-0.005	0.000	0.000	0.000	0.000
334	A	726	ASP	-1	-0.742	-0.871	38.354	0.270	0.270	0.000	0.000	0.000	0.000
335	A	727	ASN	0	0.024	0.005	34.872	0.029	0.029	0.000	0.000	0.000	0.000
336	A	728	GLU	-1	-0.892	-0.949	35.996	0.256	0.256	0.000	0.000	0.000	0.000
337	A	729	GLN	0	-0.027	-0.018	37.118	0.012	0.012	0.000	0.000	0.000	0.000
338	A	730	ARG	1	0.817	0.915	33.020	-0.312	-0.312	0.000	0.000	0.000	0.000
339	A	731	ALA	0	0.046	0.019	32.515	0.023	0.023	0.000	0.000	0.000	0.000
340	A	732	ARG	1	0.869	0.924	32.935	-0.222	-0.222	0.000	0.000	0.000	0.000
341	A	733	LEU	0	0.005	0.007	31.075	0.004	0.004	0.000	0.000	0.000	0.000
342	A	734	LEU	0	-0.035	-0.019	27.239	0.022	0.022	0.000	0.000	0.000	0.000
343	A	735	GLN	0	0.005	-0.013	29.147	0.025	0.025	0.000	0.000	0.000	0.000
344	A	736	PHE	0	0.037	0.033	30.955	0.008	0.008	0.000	0.000	0.000	0.000
345	A	737	THR	0	-0.051	-0.012	26.693	0.014	0.014	0.000	0.000	0.000	0.000
346	A	738	THR	0	-0.082	-0.065	23.650	0.032	0.032	0.000	0.000	0.000	0.000
347	A	739	GLY	0	0.016	0.004	25.756	0.020	0.020	0.000	0.000	0.000	0.000
348	A	740	THR	0	-0.065	-0.046	26.568	-0.021	-0.021	0.000	0.000	0.000	0.000
349	A	741	SER	0	0.051	0.024	29.376	0.022	0.022	0.000	0.000	0.000	0.000
350	A	742	ARG	1	0.774	0.889	28.203	-0.392	-0.392	0.000	0.000	0.000	0.000
351	A	743	ILE	0	0.013	0.002	24.756	0.047	0.047	0.000	0.000	0.000	0.000
352	A	744	PRO	0	-0.027	-0.023	20.988	-0.013	-0.013	0.000	0.000	0.000	0.000
353	A	745	VAL	0	0.058	0.030	23.506	-0.003	-0.003	0.000	0.000	0.000	0.000
354	A	746	ASN	0	-0.131	-0.071	18.878	-0.111	-0.111	0.000	0.000	0.000	0.000
355	A	747	GLY	0	0.095	0.046	22.682	-0.041	-0.041	0.000	0.000	0.000	0.000
356	A	748	PHE	0	0.053	0.011	21.750	0.085	0.085	0.000	0.000	0.000	0.000
357	A	749	LYS	1	0.793	0.891	16.459	-1.301	-1.301	0.000	0.000	0.000	0.000
358	A	750	ASP	-1	-0.781	-0.852	16.600	1.571	1.571	0.000	0.000	0.000	0.000
359	A	751	LEU	0	0.024	0.025	17.999	0.002	0.002	0.000	0.000	0.000	0.000
360	A	752	GLN	0	-0.034	-0.026	16.400	0.148	0.148	0.000	0.000	0.000	0.000
361	A	753	GLY	0	0.079	0.047	17.284	-0.115	-0.115	0.000	0.000	0.000	0.000
362	A	754	SER	0	-0.033	-0.025	18.365	0.009	0.009	0.000	0.000	0.000	0.000
363	A	755	ASP	-1	-0.835	-0.886	13.375	1.153	1.153	0.000	0.000	0.000	0.000
364	A	756	GLY	0	0.016	-0.013	12.542	0.144	0.144	0.000	0.000	0.000	0.000
365	A	757	PRO	0	-0.030	0.008	11.740	-0.233	-0.233	0.000	0.000	0.000	0.000
366	A	758	ARG	1	0.768	0.869	13.087	-1.161	-1.161	0.000	0.000	0.000	0.000
367	A	759	ARG	1	0.905	0.981	16.038	-1.313	-1.313	0.000	0.000	0.000	0.000
368	A	760	PHE	0	0.069	0.041	18.974	-0.030	-0.030	0.000	0.000	0.000	0.000
369	A	761	THR	0	-0.081	-0.049	20.756	0.013	0.013	0.000	0.000	0.000	0.000
370	A	762	ILE	0	0.052	0.033	23.143	-0.036	-0.036	0.000	0.000	0.000	0.000
371	A	763	GLU	-1	-0.796	-0.890	23.881	0.363	0.363	0.000	0.000	0.000	0.000
372	A	764	LYS	1	0.826	0.930	26.684	-0.212	-0.212	0.000	0.000	0.000	0.000
373	A	765	ALA	0	-0.012	-0.006	29.131	-0.024	-0.024	0.000	0.000	0.000	0.000
374	A	766	GLY	0	0.029	0.020	31.119	0.010	0.010	0.000	0.000	0.000	0.000
375	A	767	GLU	-1	-0.897	-0.965	34.561	0.119	0.119	0.000	0.000	0.000	0.000
376	A	768	VAL	0	0.008	-0.001	38.212	0.006	0.006	0.000	0.000	0.000	0.000
377	A	769	GLN	0	0.008	-0.002	40.146	0.006	0.006	0.000	0.000	0.000	0.000
378	A	770	GLN	0	-0.021	0.004	36.809	0.009	0.009	0.000	0.000	0.000	0.000
379	A	771	LEU	0	0.054	0.043	38.211	0.003	0.003	0.000	0.000	0.000	0.000
380	A	772	PRO	0	-0.012	-0.009	33.482	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	773	LYS	1	0.894	0.951	31.443	-0.188	-0.188	0.000	0.000	0.000	0.000
382	A	774	SER	0	0.010	-0.004	28.434	0.010	0.010	0.000	0.000	0.000	0.000
383	A	775	HIS	0	-0.076	-0.046	24.101	0.018	0.018	0.000	0.000	0.000	0.000
384	A	776	THR	0	0.064	0.025	24.192	0.055	0.055	0.000	0.000	0.000	0.000
385	A	777	CYS	0	-0.040	0.008	20.275	0.067	0.067	0.000	0.000	0.000	0.000
386	A	778	PHE	0	-0.065	-0.066	17.399	0.079	0.079	0.000	0.000	0.000	0.000
387	A	779	ASN	0	-0.007	0.002	20.101	-0.033	-0.033	0.000	0.000	0.000	0.000
388	A	780	ARG	1	0.888	0.951	20.902	-0.437	-0.437	0.000	0.000	0.000	0.000
389	A	781	VAL	0	0.029	0.010	24.707	-0.026	-0.026	0.000	0.000	0.000	0.000
390	A	782	ASP	-1	-0.874	-0.913	28.046	0.287	0.287	0.000	0.000	0.000	0.000
391	A	783	LEU	0	0.035	-0.004	29.768	-0.011	-0.011	0.000	0.000	0.000	0.000
392	A	784	PRO	0	0.039	0.048	32.152	-0.002	-0.002	0.000	0.000	0.000	0.000
393	A	785	GLN	0	0.017	0.006	34.523	0.010	0.010	0.000	0.000	0.000	0.000
394	A	786	TYR	0	-0.047	-0.064	35.917	-0.011	-0.011	0.000	0.000	0.000	0.000
395	A	787	VAL	0	0.012	-0.007	39.037	0.004	0.004	0.000	0.000	0.000	0.000
396	A	788	ASP	-1	-0.860	-0.929	41.814	0.135	0.135	0.000	0.000	0.000	0.000
397	A	789	TYR	0	-0.017	-0.030	39.491	0.011	0.011	0.000	0.000	0.000	0.000
398	A	790	ASP	-1	-0.845	-0.927	41.869	0.162	0.162	0.000	0.000	0.000	0.000
399	A	791	SER	0	-0.024	-0.002	43.357	0.005	0.005	0.000	0.000	0.000	0.000
400	A	792	MET	0	-0.042	-0.011	37.223	0.008	0.008	0.000	0.000	0.000	0.000
401	A	793	LYS	1	0.839	0.883	39.427	-0.209	-0.209	0.000	0.000	0.000	0.000
402	A	794	GLN	0	-0.010	0.014	40.753	0.005	0.005	0.000	0.000	0.000	0.000
403	A	795	LYS	1	0.863	0.943	39.688	-0.144	-0.144	0.000	0.000	0.000	0.000
404	A	796	LEU	0	0.013	-0.005	34.130	0.005	0.005	0.000	0.000	0.000	0.000
405	A	797	THR	0	-0.023	-0.037	37.804	0.010	0.010	0.000	0.000	0.000	0.000
406	A	798	LEU	0	-0.011	0.002	40.267	0.002	0.002	0.000	0.000	0.000	0.000
407	A	799	ALA	0	-0.005	-0.001	36.004	0.001	0.001	0.000	0.000	0.000	0.000
408	A	800	VAL	0	-0.032	-0.023	34.572	0.009	0.009	0.000	0.000	0.000	0.000
409	A	801	GLU	-1	-0.833	-0.890	36.952	0.218	0.218	0.000	0.000	0.000	0.000
410	A	802	GLU	-1	-0.967	-0.993	39.090	0.162	0.162	0.000	0.000	0.000	0.000
411	A	803	THR	0	-0.099	-0.045	34.594	0.002	0.002	0.000	0.000	0.000	0.000
412	A	804	ILE	0	-0.053	-0.010	37.113	0.016	0.016	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:385:GLN)