FMO DATABASE

FMODB ID: N23YQ

Calculation Name: 1Z63-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1Z63

Chain ID: A

ChEMBL ID:

UniProt ID: Q97XQ7

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:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	472
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9319084.893954
FMO2-HF: Nuclear repulsion	9131101.76169
FMO2-HF: Total energy	-187983.132264
FMO2-MP2: Total energy	-188538.07538

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:432:PHE)

Summations of interaction energy for fragment #1(A:432:PHE)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-5.5	-1.953	14	-3.482	-14.068	-0.021

Interaction energy analysis for fragmet #1(A:432:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.015 / q_NPA : -0.003

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	434	LEU	0	-0.035	-0.014	2.164	-0.399	1.551	2.611	-1.369	-3.193	0.003
4	A	435	LEU	0	0.005	0.006	4.747	-0.531	-0.330	-0.001	-0.025	-0.176	0.000
5	A	436	GLU	-1	-0.897	-0.947	8.117	-0.141	-0.141	0.000	0.000	0.000	0.000
6	A	437	PRO	0	-0.056	-0.033	10.788	0.039	0.039	0.000	0.000	0.000	0.000
7	A	438	TYR	0	0.015	0.006	12.681	-0.007	-0.007	0.000	0.000	0.000	0.000
8	A	439	ASN	0	-0.059	-0.015	15.443	-0.020	-0.020	0.000	0.000	0.000	0.000
9	A	440	ILE	0	-0.008	-0.001	14.645	-0.009	-0.009	0.000	0.000	0.000	0.000
10	A	441	LYS	1	0.909	0.950	17.695	-0.052	-0.052	0.000	0.000	0.000	0.000
11	A	442	ALA	0	-0.011	-0.020	18.043	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	443	ASN	0	-0.037	-0.011	16.535	0.008	0.008	0.000	0.000	0.000	0.000
13	A	444	LEU	0	0.013	0.007	10.614	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	445	ARG	1	0.951	0.986	12.694	0.082	0.082	0.000	0.000	0.000	0.000
15	A	446	PRO	0	0.109	0.042	9.782	-0.023	-0.023	0.000	0.000	0.000	0.000
16	A	447	TYR	0	0.031	0.004	8.159	-0.096	-0.096	0.000	0.000	0.000	0.000
17	A	448	GLN	0	-0.015	0.001	7.842	-0.082	-0.082	0.000	0.000	0.000	0.000
18	A	449	ILE	0	0.064	0.025	6.631	0.012	0.012	0.000	0.000	0.000	0.000
19	A	450	LYS	1	0.919	0.981	3.837	0.580	0.840	0.000	-0.026	-0.234	0.000
20	A	451	GLY	0	0.038	0.025	3.208	-2.194	-1.102	0.052	-0.510	-0.634	-0.005
21	A	452	PHE	0	0.000	-0.002	5.827	0.097	0.097	0.000	0.000	0.000	0.000
22	A	453	SER	0	-0.007	-0.026	4.005	-0.688	-0.191	0.006	-0.118	-0.385	0.000
23	A	454	TRP	0	0.009	-0.004	1.809	-1.158	-0.920	8.785	-5.017	-4.006	0.002
24	A	455	MET	0	-0.038	-0.009	2.678	5.269	0.207	0.001	5.477	-0.416	-0.004
25	A	456	ARG	1	0.805	0.915	6.174	-0.546	-0.546	0.000	0.000	0.000	0.000
26	A	457	PHE	0	0.019	0.007	2.812	-5.422	-1.249	2.547	-1.882	-4.839	-0.017
27	A	458	MET	0	0.050	0.028	4.503	-0.075	0.123	-0.001	-0.012	-0.185	0.000
28	A	459	ASN	0	-0.025	0.001	6.640	0.013	0.013	0.000	0.000	0.000	0.000
29	A	460	LYS	1	0.881	0.937	7.601	-1.161	-1.161	0.000	0.000	0.000	0.000
30	A	461	LEU	0	-0.080	-0.026	5.637	0.058	0.058	0.000	0.000	0.000	0.000
31	A	462	GLY	0	-0.012	0.000	9.310	-0.156	-0.156	0.000	0.000	0.000	0.000
32	A	463	PHE	0	-0.014	-0.004	9.586	-0.103	-0.103	0.000	0.000	0.000	0.000
33	A	464	GLY	0	-0.034	-0.032	11.312	0.013	0.013	0.000	0.000	0.000	0.000
34	A	465	ILE	0	-0.039	0.006	7.422	-0.031	-0.031	0.000	0.000	0.000	0.000
35	A	466	CYS	0	0.008	-0.025	10.705	0.014	0.014	0.000	0.000	0.000	0.000
36	A	467	LEU	0	-0.062	-0.014	9.791	-0.024	-0.024	0.000	0.000	0.000	0.000
37	A	468	ALA	0	0.052	-0.008	11.956	0.023	0.023	0.000	0.000	0.000	0.000
38	A	469	ASP	-1	-0.785	-0.845	11.429	-0.198	-0.198	0.000	0.000	0.000	0.000
39	A	470	ASP	-1	-0.733	-0.869	14.286	-0.057	-0.057	0.000	0.000	0.000	0.000
40	A	471	MET	0	-0.041	-0.018	17.315	-0.009	-0.009	0.000	0.000	0.000	0.000
41	A	472	GLY	0	0.030	0.011	18.925	0.001	0.001	0.000	0.000	0.000	0.000
42	A	473	LEU	0	-0.029	-0.019	13.015	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	474	GLY	0	-0.002	0.002	14.469	-0.013	-0.013	0.000	0.000	0.000	0.000
44	A	475	LYS	1	0.882	0.950	13.463	0.049	0.049	0.000	0.000	0.000	0.000
45	A	476	THR	0	0.072	0.046	14.151	0.007	0.007	0.000	0.000	0.000	0.000
46	A	477	LEU	0	0.083	0.046	14.372	0.016	0.016	0.000	0.000	0.000	0.000
47	A	478	GLN	0	0.045	0.029	9.412	-0.054	-0.054	0.000	0.000	0.000	0.000
48	A	479	THR	0	0.007	-0.013	11.978	0.042	0.042	0.000	0.000	0.000	0.000
49	A	480	ILE	0	-0.006	0.004	13.510	0.036	0.036	0.000	0.000	0.000	0.000
50	A	481	ALA	0	-0.030	-0.010	11.190	0.028	0.028	0.000	0.000	0.000	0.000
51	A	482	VAL	0	-0.020	-0.003	9.537	0.061	0.061	0.000	0.000	0.000	0.000
52	A	483	PHE	0	0.017	0.007	11.891	0.046	0.046	0.000	0.000	0.000	0.000
53	A	484	SER	0	0.010	-0.014	15.110	0.023	0.023	0.000	0.000	0.000	0.000
54	A	485	ASP	-1	-0.807	-0.899	11.669	0.653	0.653	0.000	0.000	0.000	0.000
55	A	486	ALA	0	0.045	-0.020	13.378	0.030	0.030	0.000	0.000	0.000	0.000
56	A	487	LYS	1	0.827	0.920	14.532	-0.183	-0.183	0.000	0.000	0.000	0.000
57	A	488	LYS	1	0.935	0.988	13.357	-0.398	-0.398	0.000	0.000	0.000	0.000
58	A	489	GLU	-1	-0.885	-0.941	11.503	0.856	0.856	0.000	0.000	0.000	0.000
59	A	490	ASN	0	-0.060	-0.028	15.884	-0.023	-0.023	0.000	0.000	0.000	0.000
60	A	491	GLU	-1	-0.886	-0.958	13.396	0.626	0.626	0.000	0.000	0.000	0.000
61	A	492	LEU	0	-0.023	0.011	17.310	-0.011	-0.011	0.000	0.000	0.000	0.000
62	A	493	THR	0	-0.029	-0.012	18.766	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	494	PRO	0	0.029	0.024	22.533	0.018	0.018	0.000	0.000	0.000	0.000
64	A	495	SER	0	0.022	-0.021	19.038	0.016	0.016	0.000	0.000	0.000	0.000
65	A	496	LEU	0	-0.003	0.009	21.024	-0.013	-0.013	0.000	0.000	0.000	0.000
66	A	497	VAL	0	0.019	0.015	19.483	0.007	0.007	0.000	0.000	0.000	0.000
67	A	498	ILE	0	-0.033	-0.018	21.703	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	499	CYS	0	0.006	0.002	22.911	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	500	PRO	0	-0.015	-0.007	24.292	0.002	0.002	0.000	0.000	0.000	0.000
70	A	501	LEU	0	0.029	0.014	27.501	0.001	0.001	0.000	0.000	0.000	0.000
71	A	502	SER	0	-0.029	-0.018	28.414	0.001	0.001	0.000	0.000	0.000	0.000
72	A	503	VAL	0	0.051	0.013	24.108	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	504	LEU	0	0.051	0.028	25.829	0.003	0.003	0.000	0.000	0.000	0.000
74	A	505	LYS	1	0.927	0.962	27.215	-0.014	-0.014	0.000	0.000	0.000	0.000
75	A	506	ASN	0	0.005	0.017	24.200	0.000	0.000	0.000	0.000	0.000	0.000
76	A	507	TRP	0	-0.020	-0.022	17.500	0.005	0.005	0.000	0.000	0.000	0.000
77	A	508	GLU	-1	-0.933	-0.960	23.569	0.039	0.039	0.000	0.000	0.000	0.000
78	A	509	GLU	-1	-0.839	-0.868	25.887	0.014	0.014	0.000	0.000	0.000	0.000
79	A	510	GLU	-1	-0.933	-0.983	19.839	0.000	0.000	0.000	0.000	0.000	0.000
80	A	511	LEU	0	-0.015	-0.022	20.445	0.005	0.005	0.000	0.000	0.000	0.000
81	A	512	SER	0	-0.030	-0.005	22.400	0.003	0.003	0.000	0.000	0.000	0.000
82	A	513	LYS	1	0.957	0.994	23.225	0.000	0.000	0.000	0.000	0.000	0.000
83	A	514	PHE	0	-0.038	-0.040	18.811	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	515	ALA	0	0.032	0.025	19.340	0.008	0.008	0.000	0.000	0.000	0.000
85	A	516	PRO	0	-0.010	0.003	21.252	0.005	0.005	0.000	0.000	0.000	0.000
86	A	517	HIS	0	-0.034	-0.019	19.291	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	518	LEU	0	-0.029	0.002	18.780	0.012	0.012	0.000	0.000	0.000	0.000
88	A	519	ARG	1	0.966	0.986	23.312	-0.083	-0.083	0.000	0.000	0.000	0.000
89	A	520	PHE	0	0.004	-0.002	24.707	0.008	0.008	0.000	0.000	0.000	0.000
90	A	521	ALA	0	0.029	0.002	26.589	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	522	VAL	0	-0.011	0.008	28.306	0.003	0.003	0.000	0.000	0.000	0.000
92	A	523	PHE	0	-0.013	-0.010	29.816	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	524	HIS	0	0.033	-0.010	31.549	0.001	0.001	0.000	0.000	0.000	0.000
94	A	525	GLU	-1	-0.927	-0.970	33.955	0.027	0.027	0.000	0.000	0.000	0.000
95	A	526	ASP	-1	-0.861	-0.933	37.314	0.036	0.036	0.000	0.000	0.000	0.000
96	A	527	ARG	1	0.851	0.923	34.035	-0.044	-0.044	0.000	0.000	0.000	0.000
97	A	528	SER	0	-0.034	-0.015	36.383	0.004	0.004	0.000	0.000	0.000	0.000
98	A	529	LYS	1	0.880	0.953	38.741	-0.038	-0.038	0.000	0.000	0.000	0.000
99	A	530	ILE	0	0.000	0.014	32.297	0.001	0.001	0.000	0.000	0.000	0.000
100	A	531	LYS	1	0.950	0.994	34.243	-0.066	-0.066	0.000	0.000	0.000	0.000
101	A	532	LEU	0	0.023	-0.016	29.303	0.001	0.001	0.000	0.000	0.000	0.000
102	A	533	GLU	-1	-0.866	-0.954	28.517	0.091	0.091	0.000	0.000	0.000	0.000
103	A	534	ASP	-1	-0.913	-0.927	28.969	0.093	0.093	0.000	0.000	0.000	0.000
104	A	535	TYR	0	-0.095	-0.048	27.350	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	536	ASP	-1	-0.808	-0.861	22.372	0.146	0.146	0.000	0.000	0.000	0.000
106	A	537	ILE	0	0.004	0.000	20.094	0.011	0.011	0.000	0.000	0.000	0.000
107	A	538	ILE	0	0.019	0.023	23.431	-0.010	-0.010	0.000	0.000	0.000	0.000
108	A	539	LEU	0	0.010	0.018	23.432	0.002	0.002	0.000	0.000	0.000	0.000
109	A	540	THR	0	0.002	-0.012	25.845	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	541	THR	0	0.023	0.026	26.977	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	542	TYR	0	0.022	-0.026	22.907	0.004	0.004	0.000	0.000	0.000	0.000
112	A	543	ALA	0	-0.038	-0.038	28.757	0.001	0.001	0.000	0.000	0.000	0.000
113	A	544	VAL	0	0.030	0.004	31.397	0.000	0.000	0.000	0.000	0.000	0.000
114	A	545	LEU	0	0.042	0.035	26.747	0.001	0.001	0.000	0.000	0.000	0.000
115	A	546	LEU	0	-0.078	-0.038	30.705	0.001	0.001	0.000	0.000	0.000	0.000
116	A	547	ARG	1	0.822	0.914	33.431	-0.035	-0.035	0.000	0.000	0.000	0.000
117	A	548	ASP	-1	-0.803	-0.903	33.171	0.056	0.056	0.000	0.000	0.000	0.000
118	A	549	THR	0	0.044	0.020	32.920	0.002	0.002	0.000	0.000	0.000	0.000
119	A	550	ARG	1	0.880	0.933	32.948	-0.058	-0.058	0.000	0.000	0.000	0.000
120	A	551	LEU	0	0.003	0.006	27.909	0.005	0.005	0.000	0.000	0.000	0.000
121	A	552	LYS	1	0.886	0.936	28.872	-0.062	-0.062	0.000	0.000	0.000	0.000
122	A	553	GLU	-1	-0.952	-0.974	29.524	0.077	0.077	0.000	0.000	0.000	0.000
123	A	554	VAL	0	0.013	0.013	26.404	0.001	0.001	0.000	0.000	0.000	0.000
124	A	555	GLU	-1	-0.927	-0.959	25.206	0.144	0.144	0.000	0.000	0.000	0.000
125	A	556	TRP	0	-0.044	-0.019	21.749	0.005	0.005	0.000	0.000	0.000	0.000
126	A	557	LYS	1	0.817	0.929	18.310	-0.224	-0.224	0.000	0.000	0.000	0.000
127	A	558	TYR	0	0.000	-0.043	10.951	0.043	0.043	0.000	0.000	0.000	0.000
128	A	559	ILE	0	-0.012	0.000	17.139	-0.020	-0.020	0.000	0.000	0.000	0.000
129	A	560	VAL	0	-0.038	-0.013	15.431	0.002	0.002	0.000	0.000	0.000	0.000
130	A	561	ILE	0	-0.026	0.017	17.898	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	562	ASP	-1	-0.792	-0.918	18.749	0.010	0.010	0.000	0.000	0.000	0.000
132	A	563	GLU	-1	-0.787	-0.878	19.920	-0.009	-0.009	0.000	0.000	0.000	0.000
133	A	564	ALA	0	0.078	0.017	19.177	0.004	0.004	0.000	0.000	0.000	0.000
134	A	565	GLN	0	0.062	0.051	21.175	0.007	0.007	0.000	0.000	0.000	0.000
135	A	566	ASN	0	-0.167	-0.101	23.801	0.001	0.001	0.000	0.000	0.000	0.000
136	A	567	ILE	0	-0.023	-0.026	22.975	0.005	0.005	0.000	0.000	0.000	0.000
137	A	568	LYS	1	0.884	0.977	25.230	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	569	ASN	0	0.080	0.061	26.211	0.003	0.003	0.000	0.000	0.000	0.000
139	A	570	PRO	0	0.074	0.068	27.409	0.002	0.002	0.000	0.000	0.000	0.000
140	A	571	GLN	0	-0.008	-0.018	28.939	0.003	0.003	0.000	0.000	0.000	0.000
141	A	572	THR	0	-0.074	-0.066	30.371	0.000	0.000	0.000	0.000	0.000	0.000
142	A	573	LYS	1	0.982	0.970	31.858	-0.031	-0.031	0.000	0.000	0.000	0.000
143	A	574	ILE	0	0.086	0.035	27.674	0.004	0.004	0.000	0.000	0.000	0.000
144	A	575	PHE	0	0.013	0.044	23.978	0.004	0.004	0.000	0.000	0.000	0.000
145	A	576	LYS	1	0.897	0.938	27.264	-0.033	-0.033	0.000	0.000	0.000	0.000
146	A	577	ALA	0	-0.056	-0.037	29.083	0.004	0.004	0.000	0.000	0.000	0.000
147	A	578	VAL	0	0.037	0.017	23.272	0.004	0.004	0.000	0.000	0.000	0.000
148	A	579	LYS	1	0.944	0.973	24.253	-0.067	-0.067	0.000	0.000	0.000	0.000
149	A	580	GLU	-1	-0.968	-0.988	25.343	0.083	0.083	0.000	0.000	0.000	0.000
150	A	581	LEU	0	-0.046	0.009	24.081	0.002	0.002	0.000	0.000	0.000	0.000
151	A	582	LYS	1	0.967	0.988	23.868	-0.110	-0.110	0.000	0.000	0.000	0.000
152	A	583	SER	0	-0.020	-0.026	19.030	0.002	0.002	0.000	0.000	0.000	0.000
153	A	584	LYS	1	0.894	0.976	16.431	-0.392	-0.392	0.000	0.000	0.000	0.000
154	A	585	TYR	0	-0.057	-0.044	13.285	0.029	0.029	0.000	0.000	0.000	0.000
155	A	586	ARG	1	0.941	0.976	13.849	-0.220	-0.220	0.000	0.000	0.000	0.000
156	A	587	ILE	0	0.035	0.007	11.106	0.009	0.009	0.000	0.000	0.000	0.000
157	A	588	ALA	0	-0.030	0.009	13.802	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	589	LEU	0	-0.002	0.007	13.865	-0.020	-0.020	0.000	0.000	0.000	0.000
159	A	590	THR	0	0.014	0.004	16.235	0.009	0.009	0.000	0.000	0.000	0.000
160	A	591	GLY	0	0.007	0.003	17.290	-0.013	-0.013	0.000	0.000	0.000	0.000
161	A	592	THR	0	0.054	0.023	19.216	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	593	PRO	0	0.003	-0.005	18.382	0.001	0.001	0.000	0.000	0.000	0.000
163	A	594	ILE	0	0.027	0.014	15.653	0.007	0.007	0.000	0.000	0.000	0.000
164	A	595	GLU	-1	-0.885	-0.962	15.525	-0.057	-0.057	0.000	0.000	0.000	0.000
165	A	596	ASN	0	-0.030	-0.012	19.014	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	597	LYS	1	0.891	0.965	22.536	0.017	0.017	0.000	0.000	0.000	0.000
167	A	598	VAL	0	0.030	-0.001	24.124	0.004	0.004	0.000	0.000	0.000	0.000
168	A	599	ASP	-1	-0.962	-0.986	24.874	0.004	0.004	0.000	0.000	0.000	0.000
169	A	600	ASP	-1	-0.859	-0.952	23.702	0.004	0.004	0.000	0.000	0.000	0.000
170	A	601	LEU	0	-0.013	0.005	18.833	0.005	0.005	0.000	0.000	0.000	0.000
171	A	602	TRP	0	0.003	0.015	20.621	0.007	0.007	0.000	0.000	0.000	0.000
172	A	603	SER	0	0.008	-0.030	21.775	0.006	0.006	0.000	0.000	0.000	0.000
173	A	604	ILE	0	0.046	0.018	17.401	0.010	0.010	0.000	0.000	0.000	0.000
174	A	605	MET	0	0.046	0.021	14.582	0.005	0.005	0.000	0.000	0.000	0.000
175	A	606	THR	0	-0.120	-0.040	18.031	0.017	0.017	0.000	0.000	0.000	0.000
176	A	607	PHE	0	0.001	-0.025	17.795	0.011	0.011	0.000	0.000	0.000	0.000
177	A	608	LEU	0	-0.067	-0.024	13.754	0.016	0.016	0.000	0.000	0.000	0.000
178	A	609	ASN	0	0.038	0.024	13.418	0.058	0.058	0.000	0.000	0.000	0.000
179	A	610	PRO	0	-0.004	0.001	17.276	-0.017	-0.017	0.000	0.000	0.000	0.000
180	A	611	GLY	0	0.019	0.005	20.952	0.008	0.008	0.000	0.000	0.000	0.000
181	A	612	LEU	0	-0.015	0.026	15.583	-0.010	-0.010	0.000	0.000	0.000	0.000
182	A	613	LEU	0	0.029	0.009	19.789	-0.011	-0.011	0.000	0.000	0.000	0.000
183	A	614	GLY	0	0.011	0.010	22.793	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	615	SER	0	-0.007	-0.008	25.882	0.002	0.002	0.000	0.000	0.000	0.000
185	A	616	TYR	0	0.041	0.010	27.505	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	617	SER	0	-0.021	-0.013	28.853	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	618	GLU	-1	-0.873	-0.957	28.460	0.036	0.036	0.000	0.000	0.000	0.000
188	A	619	PHE	0	0.012	0.004	23.523	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	620	LYS	1	0.993	0.968	27.752	-0.016	-0.016	0.000	0.000	0.000	0.000
190	A	621	SER	0	-0.075	-0.037	30.207	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	622	LYS	1	0.938	0.969	28.505	-0.024	-0.024	0.000	0.000	0.000	0.000
192	A	623	PHE	0	0.057	0.037	23.917	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	624	ALA	0	0.010	0.026	27.804	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	625	THR	0	-0.018	0.004	29.225	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	626	PRO	0	0.022	0.009	30.116	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	627	ILE	0	0.056	0.030	25.215	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	628	LYS	1	0.866	0.930	29.531	0.005	0.005	0.000	0.000	0.000	0.000
198	A	629	LYS	1	0.848	0.921	31.791	0.004	0.004	0.000	0.000	0.000	0.000
199	A	630	GLY	0	0.002	0.018	32.670	0.000	0.000	0.000	0.000	0.000	0.000
200	A	631	ASP	-1	-0.840	-0.924	29.998	-0.014	-0.014	0.000	0.000	0.000	0.000
201	A	632	ASN	0	-0.006	-0.009	27.926	0.000	0.000	0.000	0.000	0.000	0.000
202	A	633	MET	0	0.037	0.011	26.515	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	634	ALA	0	-0.002	0.016	26.306	0.002	0.002	0.000	0.000	0.000	0.000
204	A	635	LYS	1	0.932	0.954	23.744	0.028	0.028	0.000	0.000	0.000	0.000
205	A	636	GLU	-1	-0.930	-0.961	22.141	-0.042	-0.042	0.000	0.000	0.000	0.000
206	A	637	GLU	-1	-0.842	-0.917	20.859	-0.013	-0.013	0.000	0.000	0.000	0.000
207	A	638	LEU	0	0.009	-0.002	20.281	0.001	0.001	0.000	0.000	0.000	0.000
208	A	639	LYS	1	0.888	0.934	17.412	0.062	0.062	0.000	0.000	0.000	0.000
209	A	640	ALA	0	0.001	0.035	16.700	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	641	ILE	0	-0.017	0.003	15.826	0.000	0.000	0.000	0.000	0.000	0.000
211	A	642	ILE	0	-0.001	-0.005	15.389	0.012	0.012	0.000	0.000	0.000	0.000
212	A	643	SER	0	-0.045	-0.080	13.236	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	644	PRO	0	0.008	0.021	9.742	-0.015	-0.015	0.000	0.000	0.000	0.000
214	A	645	PHE	0	-0.034	-0.027	8.721	-0.020	-0.020	0.000	0.000	0.000	0.000
215	A	646	ILE	0	-0.017	-0.012	10.626	0.002	0.002	0.000	0.000	0.000	0.000
216	A	647	LEU	0	-0.005	0.027	6.122	-0.016	-0.016	0.000	0.000	0.000	0.000
217	A	648	ARG	1	0.892	0.941	9.876	0.081	0.081	0.000	0.000	0.000	0.000
218	A	649	ARG	1	0.735	0.802	7.452	0.322	0.322	0.000	0.000	0.000	0.000
219	A	650	THR	0	-0.003	0.001	13.273	0.008	0.008	0.000	0.000	0.000	0.000
220	A	651	LYS	1	0.863	0.911	16.342	0.045	0.045	0.000	0.000	0.000	0.000
221	A	652	TYR	0	0.004	-0.013	18.621	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	653	ASP	-1	-0.820	-0.902	14.379	-0.135	-0.135	0.000	0.000	0.000	0.000
223	A	654	LYS	1	0.860	0.929	16.649	0.106	0.106	0.000	0.000	0.000	0.000
224	A	655	ALA	0	-0.043	-0.019	11.931	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	656	ILE	0	0.084	0.024	12.680	-0.010	-0.010	0.000	0.000	0.000	0.000
226	A	657	ILE	0	-0.025	0.009	15.125	0.011	0.011	0.000	0.000	0.000	0.000
227	A	658	ASN	0	-0.022	-0.022	18.388	0.018	0.018	0.000	0.000	0.000	0.000
228	A	659	ASP	-1	-0.896	-0.925	14.577	-0.186	-0.186	0.000	0.000	0.000	0.000
229	A	660	LEU	0	-0.064	-0.033	17.006	0.008	0.008	0.000	0.000	0.000	0.000
230	A	661	PRO	0	-0.062	-0.017	18.567	0.003	0.003	0.000	0.000	0.000	0.000
231	A	662	ASP	-1	-0.860	-0.932	21.803	-0.057	-0.057	0.000	0.000	0.000	0.000
232	A	663	LYS	1	0.898	0.955	24.682	0.033	0.033	0.000	0.000	0.000	0.000
233	A	664	ILE	0	-0.059	-0.031	20.895	0.001	0.001	0.000	0.000	0.000	0.000
234	A	665	GLU	-1	-0.873	-0.931	24.145	-0.020	-0.020	0.000	0.000	0.000	0.000
235	A	666	THR	0	-0.032	-0.001	23.370	0.002	0.002	0.000	0.000	0.000	0.000
236	A	667	ASN	0	0.059	0.026	26.126	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	668	VAL	0	0.006	0.003	28.425	0.002	0.002	0.000	0.000	0.000	0.000
238	A	669	TYR	0	-0.033	-0.080	28.733	0.000	0.000	0.000	0.000	0.000	0.000
239	A	670	CYS	0	-0.045	0.008	32.272	0.000	0.000	0.000	0.000	0.000	0.000
240	A	671	ASN	0	0.020	0.017	35.283	0.002	0.002	0.000	0.000	0.000	0.000
241	A	672	LEU	0	0.011	0.010	37.994	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	673	THR	0	0.003	0.009	41.736	0.002	0.002	0.000	0.000	0.000	0.000
243	A	674	PRO	0	0.030	-0.005	43.768	0.000	0.000	0.000	0.000	0.000	0.000
244	A	675	GLU	-1	-0.763	-0.869	46.665	0.004	0.004	0.000	0.000	0.000	0.000
245	A	676	GLN	0	0.057	0.023	43.314	0.001	0.001	0.000	0.000	0.000	0.000
246	A	677	ALA	0	-0.004	-0.007	45.213	0.000	0.000	0.000	0.000	0.000	0.000
247	A	678	ALA	0	-0.022	0.006	47.000	0.000	0.000	0.000	0.000	0.000	0.000
248	A	679	MET	0	0.008	0.000	50.068	0.000	0.000	0.000	0.000	0.000	0.000
249	A	680	TYR	0	-0.010	-0.037	45.324	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	681	LYS	1	0.924	0.955	47.032	-0.013	-0.013	0.000	0.000	0.000	0.000
251	A	682	ALA	0	0.005	0.010	50.703	0.000	0.000	0.000	0.000	0.000	0.000
252	A	683	GLU	-1	-0.797	-0.901	52.167	0.003	0.003	0.000	0.000	0.000	0.000
253	A	684	VAL	0	-0.010	-0.005	49.022	0.000	0.000	0.000	0.000	0.000	0.000
254	A	685	GLU	-1	-1.004	-0.994	52.402	0.009	0.009	0.000	0.000	0.000	0.000
255	A	686	ASN	0	-0.013	-0.007	54.986	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	687	LEU	0	0.086	0.059	53.497	0.000	0.000	0.000	0.000	0.000	0.000
257	A	688	PHE	0	-0.066	-0.044	51.853	0.000	0.000	0.000	0.000	0.000	0.000
258	A	689	ASN	0	-0.050	-0.024	57.300	0.001	0.001	0.000	0.000	0.000	0.000
259	A	690	ASN	0	0.018	0.012	60.271	0.000	0.000	0.000	0.000	0.000	0.000
260	A	691	ILE	0	-0.036	-0.008	57.005	0.000	0.000	0.000	0.000	0.000	0.000
261	A	692	ASP	-1	-0.894	-0.946	60.022	0.007	0.007	0.000	0.000	0.000	0.000
262	A	693	SER	0	-0.125	-0.051	62.321	0.000	0.000	0.000	0.000	0.000	0.000
263	A	694	VAL	0	-0.033	-0.028	62.160	0.000	0.000	0.000	0.000	0.000	0.000
264	A	695	THR	0	0.077	0.001	62.129	0.000	0.000	0.000	0.000	0.000	0.000
265	A	696	GLY	0	0.004	0.012	62.368	0.000	0.000	0.000	0.000	0.000	0.000
266	A	697	ILE	0	0.049	0.010	61.187	0.000	0.000	0.000	0.000	0.000	0.000
267	A	698	LYS	1	0.970	0.980	61.088	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	699	ARG	1	0.938	1.007	55.266	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	700	LYS	1	1.014	1.000	55.121	0.002	0.002	0.000	0.000	0.000	0.000
270	A	701	GLY	0	0.010	-0.003	56.309	0.000	0.000	0.000	0.000	0.000	0.000
271	A	702	MET	0	-0.031	-0.013	57.400	0.000	0.000	0.000	0.000	0.000	0.000
272	A	703	ILE	0	0.052	0.000	52.441	0.000	0.000	0.000	0.000	0.000	0.000
273	A	704	LEU	0	-0.013	0.007	52.338	0.000	0.000	0.000	0.000	0.000	0.000
274	A	705	SER	0	-0.019	0.005	52.835	0.000	0.000	0.000	0.000	0.000	0.000
275	A	706	THR	0	0.013	0.007	52.659	0.000	0.000	0.000	0.000	0.000	0.000
276	A	707	LEU	0	0.007	0.013	47.886	0.000	0.000	0.000	0.000	0.000	0.000
277	A	708	LEU	0	-0.045	-0.037	49.160	0.000	0.000	0.000	0.000	0.000	0.000
278	A	709	LYS	1	0.872	0.944	50.112	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	710	LEU	0	0.020	0.009	47.318	0.000	0.000	0.000	0.000	0.000	0.000
280	A	711	LYS	1	0.906	0.941	44.825	0.003	0.003	0.000	0.000	0.000	0.000
281	A	712	GLN	0	0.017	0.020	45.636	0.000	0.000	0.000	0.000	0.000	0.000
282	A	713	ILE	0	-0.035	-0.018	47.064	0.000	0.000	0.000	0.000	0.000	0.000
283	A	714	VAL	0	-0.028	-0.009	42.144	0.001	0.001	0.000	0.000	0.000	0.000
284	A	715	ASP	-1	-0.825	-0.920	42.486	-0.005	-0.005	0.000	0.000	0.000	0.000
285	A	716	HIS	0	0.015	-0.028	43.398	0.000	0.000	0.000	0.000	0.000	0.000
286	A	717	PRO	0	0.021	0.028	45.965	0.000	0.000	0.000	0.000	0.000	0.000
287	A	718	ALA	0	-0.015	-0.017	49.186	0.000	0.000	0.000	0.000	0.000	0.000
288	A	719	LEU	0	-0.039	-0.010	47.056	0.000	0.000	0.000	0.000	0.000	0.000
289	A	720	LEU	0	-0.032	-0.010	51.238	0.000	0.000	0.000	0.000	0.000	0.000
290	A	721	LYS	1	0.855	0.923	53.092	-0.004	-0.004	0.000	0.000	0.000	0.000
291	A	722	GLY	0	0.018	0.039	54.081	0.000	0.000	0.000	0.000	0.000	0.000
292	A	723	GLY	0	0.016	-0.011	53.773	0.001	0.001	0.000	0.000	0.000	0.000
293	A	724	GLU	-1	-0.889	-0.963	49.820	0.000	0.000	0.000	0.000	0.000	0.000
294	A	725	GLN	0	0.041	0.018	48.287	0.000	0.000	0.000	0.000	0.000	0.000
295	A	726	SER	0	-0.008	-0.002	46.262	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	727	VAL	0	0.088	0.034	39.566	0.000	0.000	0.000	0.000	0.000	0.000
297	A	728	ARG	1	0.960	0.969	41.947	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	729	ARG	1	0.767	0.881	43.500	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	730	SER	0	0.000	-0.002	41.971	0.001	0.001	0.000	0.000	0.000	0.000
300	A	731	GLY	0	0.066	0.039	39.397	0.000	0.000	0.000	0.000	0.000	0.000
301	A	732	LYS	1	0.843	0.897	37.244	0.003	0.003	0.000	0.000	0.000	0.000
302	A	733	MET	0	-0.031	0.008	37.094	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	734	ILE	0	-0.022	-0.001	35.627	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	735	ARG	1	0.854	0.892	31.657	-0.005	-0.005	0.000	0.000	0.000	0.000
305	A	736	THR	0	-0.017	-0.011	33.004	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	737	MET	0	-0.031	-0.025	33.974	-0.003	-0.003	0.000	0.000	0.000	0.000
307	A	738	GLU	-1	-0.837	-0.907	30.387	0.000	0.000	0.000	0.000	0.000	0.000
308	A	739	ILE	0	-0.014	-0.004	28.935	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	740	ILE	0	-0.047	-0.042	29.774	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	741	GLU	-1	-0.960	-0.979	29.676	-0.011	-0.011	0.000	0.000	0.000	0.000
311	A	742	GLU	-1	-0.853	-0.925	23.119	-0.033	-0.033	0.000	0.000	0.000	0.000
312	A	743	ALA	0	-0.039	-0.026	27.105	-0.004	-0.004	0.000	0.000	0.000	0.000
313	A	744	LEU	0	0.004	-0.014	28.086	-0.003	-0.003	0.000	0.000	0.000	0.000
314	A	745	ASP	-1	-1.022	-0.985	26.190	-0.026	-0.026	0.000	0.000	0.000	0.000
315	A	746	GLU	-1	-0.871	-0.952	23.634	-0.052	-0.052	0.000	0.000	0.000	0.000
316	A	747	GLY	0	-0.033	-0.025	26.511	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	748	ASP	-1	-0.833	-0.901	26.709	-0.048	-0.048	0.000	0.000	0.000	0.000
318	A	749	LYS	1	0.785	0.906	29.666	0.036	0.036	0.000	0.000	0.000	0.000
319	A	750	ILE	0	0.024	-0.004	31.748	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	751	ALA	0	-0.002	-0.005	33.489	0.001	0.001	0.000	0.000	0.000	0.000
321	A	752	ILE	0	-0.025	-0.003	35.414	0.000	0.000	0.000	0.000	0.000	0.000
322	A	753	PHE	0	0.023	0.007	36.418	0.000	0.000	0.000	0.000	0.000	0.000
323	A	754	THR	0	-0.025	-0.046	39.507	0.001	0.001	0.000	0.000	0.000	0.000
324	A	755	GLN	0	-0.005	-0.022	42.294	0.000	0.000	0.000	0.000	0.000	0.000
325	A	756	PHE	0	-0.051	-0.012	45.147	0.000	0.000	0.000	0.000	0.000	0.000
326	A	757	VAL	0	0.054	0.017	47.071	0.000	0.000	0.000	0.000	0.000	0.000
327	A	758	ASP	-1	-0.897	-0.946	48.656	-0.006	-0.006	0.000	0.000	0.000	0.000
328	A	759	MET	0	-0.038	-0.010	42.886	0.001	0.001	0.000	0.000	0.000	0.000
329	A	760	GLY	0	0.017	-0.008	44.622	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	761	LYS	1	0.921	0.952	45.453	0.007	0.007	0.000	0.000	0.000	0.000
331	A	762	ILE	0	-0.003	0.013	45.430	0.000	0.000	0.000	0.000	0.000	0.000
332	A	763	ILE	0	0.026	0.016	40.221	0.000	0.000	0.000	0.000	0.000	0.000
333	A	764	ARG	1	0.921	0.951	42.821	0.011	0.011	0.000	0.000	0.000	0.000
334	A	765	ASN	0	-0.042	-0.006	44.188	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	766	ILE	0	-0.020	-0.015	41.743	0.000	0.000	0.000	0.000	0.000	0.000
336	A	767	ILE	0	0.011	0.010	38.741	0.000	0.000	0.000	0.000	0.000	0.000
337	A	768	GLU	-1	-0.873	-0.934	41.287	-0.013	-0.013	0.000	0.000	0.000	0.000
338	A	769	LYS	1	0.935	0.969	43.694	0.005	0.005	0.000	0.000	0.000	0.000
339	A	770	GLU	-1	-0.984	-1.001	40.561	-0.005	-0.005	0.000	0.000	0.000	0.000
340	A	771	LEU	0	-0.038	-0.019	36.508	0.000	0.000	0.000	0.000	0.000	0.000
341	A	772	ASN	0	-0.055	-0.015	40.014	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	773	THR	0	-0.003	0.003	39.217	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	774	GLU	-1	-0.927	-0.968	41.948	-0.018	-0.018	0.000	0.000	0.000	0.000
344	A	775	VAL	0	-0.068	-0.047	40.705	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	776	PRO	0	-0.034	-0.001	41.905	0.001	0.001	0.000	0.000	0.000	0.000
346	A	777	PHE	0	-0.006	-0.019	43.367	0.000	0.000	0.000	0.000	0.000	0.000
347	A	778	LEU	0	-0.007	0.001	44.137	0.000	0.000	0.000	0.000	0.000	0.000
348	A	779	TYR	0	0.038	0.002	45.758	0.000	0.000	0.000	0.000	0.000	0.000
349	A	780	GLY	0	-0.089	-0.062	48.411	0.000	0.000	0.000	0.000	0.000	0.000
350	A	781	GLU	-1	-0.931	-0.966	51.086	-0.010	-0.010	0.000	0.000	0.000	0.000
351	A	782	LEU	0	-0.024	0.022	49.489	0.000	0.000	0.000	0.000	0.000	0.000
352	A	783	SER	0	-0.017	-0.025	53.285	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	784	LYS	1	0.949	0.939	51.721	0.014	0.014	0.000	0.000	0.000	0.000
354	A	785	LYS	1	1.018	1.010	51.308	0.015	0.015	0.000	0.000	0.000	0.000
355	A	786	GLU	-1	-0.752	-0.847	51.852	-0.014	-0.014	0.000	0.000	0.000	0.000
356	A	787	ARG	1	0.849	0.920	47.392	0.016	0.016	0.000	0.000	0.000	0.000
357	A	788	ASP	-1	-0.908	-0.961	46.922	-0.022	-0.022	0.000	0.000	0.000	0.000
358	A	789	ASP	-1	-0.901	-0.932	47.302	-0.019	-0.019	0.000	0.000	0.000	0.000
359	A	790	ILE	0	-0.081	-0.047	44.119	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	791	ILE	0	-0.042	-0.027	41.450	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	792	SER	0	0.023	0.017	41.945	-0.002	-0.002	0.000	0.000	0.000	0.000
362	A	793	LYS	1	0.959	0.981	42.936	0.018	0.018	0.000	0.000	0.000	0.000
363	A	794	PHE	0	-0.025	-0.019	35.335	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	795	GLN	0	-0.032	-0.031	37.580	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	796	ASN	0	-0.037	-0.003	38.125	-0.003	-0.003	0.000	0.000	0.000	0.000
366	A	797	ASN	0	0.016	0.029	40.599	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	798	PRO	0	-0.023	-0.030	37.273	0.000	0.000	0.000	0.000	0.000	0.000
368	A	799	SER	0	0.009	-0.012	36.936	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	800	VAL	0	-0.001	0.026	38.718	0.001	0.001	0.000	0.000	0.000	0.000
370	A	801	LYS	1	0.859	0.943	32.013	0.033	0.033	0.000	0.000	0.000	0.000
371	A	802	PHE	0	0.027	0.012	35.284	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	803	ILE	0	0.002	0.002	37.688	0.000	0.000	0.000	0.000	0.000	0.000
373	A	804	VAL	0	-0.004	0.029	38.897	0.000	0.000	0.000	0.000	0.000	0.000
374	A	805	LEU	0	0.000	-0.013	39.425	0.000	0.000	0.000	0.000	0.000	0.000
375	A	806	SER	0	-0.001	0.014	42.603	0.001	0.001	0.000	0.000	0.000	0.000
376	A	807	VAL	0	-0.072	-0.047	43.665	0.000	0.000	0.000	0.000	0.000	0.000
377	A	808	LYS	1	1.014	0.997	44.520	0.012	0.012	0.000	0.000	0.000	0.000
378	A	809	ALA	0	0.076	0.028	42.536	0.000	0.000	0.000	0.000	0.000	0.000
379	A	810	GLY	0	0.040	0.017	44.710	0.001	0.001	0.000	0.000	0.000	0.000
380	A	811	GLY	0	-0.103	0.005	45.278	0.000	0.000	0.000	0.000	0.000	0.000
381	A	812	PHE	0	-0.005	-0.038	45.719	0.001	0.001	0.000	0.000	0.000	0.000
382	A	813	GLY	0	0.064	0.035	44.786	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	814	ILE	0	0.002	0.015	40.837	0.000	0.000	0.000	0.000	0.000	0.000
384	A	815	ASN	0	0.037	0.015	38.966	-0.002	-0.002	0.000	0.000	0.000	0.000
385	A	816	LEU	0	0.037	-0.006	36.211	0.000	0.000	0.000	0.000	0.000	0.000
386	A	817	THR	0	0.024	0.016	34.046	0.000	0.000	0.000	0.000	0.000	0.000
387	A	818	SER	0	-0.008	-0.018	32.921	-0.003	-0.003	0.000	0.000	0.000	0.000
388	A	819	ALA	0	-0.027	-0.002	32.574	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	820	ASN	0	0.056	0.044	27.208	0.001	0.001	0.000	0.000	0.000	0.000
390	A	821	ARG	1	0.880	0.971	25.143	0.034	0.034	0.000	0.000	0.000	0.000
391	A	822	VAL	0	0.014	0.001	29.452	0.002	0.002	0.000	0.000	0.000	0.000
392	A	823	ILE	0	-0.011	-0.009	31.229	0.000	0.000	0.000	0.000	0.000	0.000
393	A	824	HIS	0	0.065	0.055	33.719	0.001	0.001	0.000	0.000	0.000	0.000
394	A	825	PHE	0	0.002	-0.009	35.996	0.002	0.002	0.000	0.000	0.000	0.000
395	A	826	ASP	-1	-0.695	-0.829	38.165	-0.006	-0.006	0.000	0.000	0.000	0.000
396	A	827	ARG	1	0.930	0.970	36.275	0.005	0.005	0.000	0.000	0.000	0.000
397	A	828	TRP	0	-0.073	-0.046	37.930	0.001	0.001	0.000	0.000	0.000	0.000
398	A	829	TRP	0	0.007	0.007	35.793	0.000	0.000	0.000	0.000	0.000	0.000
399	A	830	ASN	0	-0.022	-0.020	41.167	0.001	0.001	0.000	0.000	0.000	0.000
400	A	831	PRO	0	-0.030	-0.014	40.133	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	832	ALA	0	0.072	0.043	39.534	0.000	0.000	0.000	0.000	0.000	0.000
402	A	833	VAL	0	-0.021	-0.016	34.609	0.002	0.002	0.000	0.000	0.000	0.000
403	A	834	GLU	-1	-0.852	-0.938	35.317	-0.018	-0.018	0.000	0.000	0.000	0.000
404	A	835	ASP	-1	-0.884	-0.941	33.952	-0.021	-0.021	0.000	0.000	0.000	0.000
405	A	836	GLN	0	0.071	0.041	29.703	0.000	0.000	0.000	0.000	0.000	0.000
406	A	837	ALA	0	-0.026	-0.028	34.455	-0.002	-0.002	0.000	0.000	0.000	0.000
407	A	838	THR	0	-0.060	-0.038	37.436	0.001	0.001	0.000	0.000	0.000	0.000
408	A	839	ASP	-1	-0.835	-0.958	32.761	-0.028	-0.028	0.000	0.000	0.000	0.000
409	A	840	ARG	1	0.886	0.935	32.484	0.036	0.036	0.000	0.000	0.000	0.000
410	A	841	VAL	0	-0.051	0.005	37.138	0.000	0.000	0.000	0.000	0.000	0.000
411	A	842	TYR	0	-0.026	-0.004	37.566	0.001	0.001	0.000	0.000	0.000	0.000
412	A	843	ARG	1	0.840	0.893	36.136	0.036	0.036	0.000	0.000	0.000	0.000
413	A	844	ILE	0	-0.011	-0.012	31.238	-0.003	-0.003	0.000	0.000	0.000	0.000
414	A	845	GLY	0	0.046	0.048	29.566	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	846	GLN	0	-0.075	-0.050	29.925	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	847	THR	0	0.023	0.011	30.864	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	848	ARG	1	0.918	0.967	27.115	0.050	0.050	0.000	0.000	0.000	0.000
418	A	849	ASN	0	0.019	0.017	21.631	0.007	0.007	0.000	0.000	0.000	0.000
419	A	850	VAL	0	-0.018	-0.017	25.078	0.002	0.002	0.000	0.000	0.000	0.000
420	A	851	ILE	0	-0.071	-0.015	22.387	-0.001	-0.001	0.000	0.000	0.000	0.000
421	A	852	VAL	0	-0.019	-0.026	25.956	0.002	0.002	0.000	0.000	0.000	0.000
422	A	853	HIS	0	0.034	0.038	25.802	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	854	LYS	1	0.895	0.947	29.682	0.007	0.007	0.000	0.000	0.000	0.000
424	A	855	LEU	0	-0.030	-0.009	32.024	0.002	0.002	0.000	0.000	0.000	0.000
425	A	856	ILE	0	0.010	0.013	32.252	0.000	0.000	0.000	0.000	0.000	0.000
426	A	857	SER	0	-0.039	-0.033	35.253	0.002	0.002	0.000	0.000	0.000	0.000
427	A	858	VAL	0	0.001	0.017	34.573	0.000	0.000	0.000	0.000	0.000	0.000
428	A	859	GLY	0	-0.012	0.003	37.251	0.000	0.000	0.000	0.000	0.000	0.000
429	A	860	THR	0	-0.021	-0.047	39.912	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	861	LEU	0	0.034	0.012	41.555	0.001	0.001	0.000	0.000	0.000	0.000
431	A	862	GLU	-1	-0.788	-0.881	38.601	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	863	GLU	-1	-0.780	-0.886	35.291	0.014	0.014	0.000	0.000	0.000	0.000
433	A	864	LYS	1	0.865	0.924	37.131	-0.011	-0.011	0.000	0.000	0.000	0.000
434	A	865	ILE	0	0.036	0.023	39.739	0.000	0.000	0.000	0.000	0.000	0.000
435	A	866	ASP	-1	-0.775	-0.898	34.145	-0.003	-0.003	0.000	0.000	0.000	0.000
436	A	867	GLN	0	-0.096	-0.035	35.798	-0.001	-0.001	0.000	0.000	0.000	0.000
437	A	868	LEU	0	0.035	-0.009	36.981	0.001	0.001	0.000	0.000	0.000	0.000
438	A	869	LEU	0	-0.090	-0.031	36.279	-0.001	-0.001	0.000	0.000	0.000	0.000
439	A	870	ALA	0	-0.062	-0.039	32.705	-0.002	-0.002	0.000	0.000	0.000	0.000
440	A	871	PHE	0	-0.047	0.015	34.416	0.001	0.001	0.000	0.000	0.000	0.000
441	A	872	LYS	1	0.903	0.936	36.642	-0.006	-0.006	0.000	0.000	0.000	0.000
442	A	873	ARG	1	0.957	0.988	34.014	0.005	0.005	0.000	0.000	0.000	0.000
443	A	874	SER	0	-0.030	-0.017	38.000	-0.001	-0.001	0.000	0.000	0.000	0.000
444	A	875	LEU	0	0.043	0.012	40.146	0.000	0.000	0.000	0.000	0.000	0.000
445	A	876	PHE	0	0.014	0.014	40.277	0.001	0.001	0.000	0.000	0.000	0.000
446	A	877	LYS	1	0.933	0.946	37.717	0.011	0.011	0.000	0.000	0.000	0.000
447	A	878	ASP	-1	-0.829	-0.889	41.786	-0.004	-0.004	0.000	0.000	0.000	0.000
448	A	879	ILE	0	0.016	-0.006	45.195	-0.001	-0.001	0.000	0.000	0.000	0.000
449	A	880	ILE	0	-0.052	-0.016	41.293	0.000	0.000	0.000	0.000	0.000	0.000
450	A	881	SER	0	0.051	0.031	44.283	-0.001	-0.001	0.000	0.000	0.000	0.000
451	A	882	SER	0	-0.074	-0.006	45.429	-0.001	-0.001	0.000	0.000	0.000	0.000
452	A	883	GLY	0	-0.068	-0.054	47.376	0.001	0.001	0.000	0.000	0.000	0.000
453	A	884	ASP	-1	-0.827	-0.925	45.743	-0.003	-0.003	0.000	0.000	0.000	0.000
454	A	885	SER	0	-0.022	-0.022	48.089	0.001	0.001	0.000	0.000	0.000	0.000
455	A	886	TRP	0	0.017	0.024	43.910	0.001	0.001	0.000	0.000	0.000	0.000
456	A	887	ILE	0	0.026	0.022	45.385	0.001	0.001	0.000	0.000	0.000	0.000
457	A	888	THR	0	-0.137	-0.079	49.441	0.001	0.001	0.000	0.000	0.000	0.000
458	A	889	GLU	-1	-0.921	-0.974	52.381	0.001	0.001	0.000	0.000	0.000	0.000
459	A	890	LEU	0	-0.075	-0.022	47.273	0.001	0.001	0.000	0.000	0.000	0.000
460	A	891	SER	0	0.103	0.048	51.507	0.000	0.000	0.000	0.000	0.000	0.000
461	A	892	THR	0	0.032	0.014	52.538	0.000	0.000	0.000	0.000	0.000	0.000
462	A	893	GLU	-1	-0.898	-0.932	51.448	0.013	0.013	0.000	0.000	0.000	0.000
463	A	894	GLU	-1	-0.913	-0.986	48.488	0.009	0.009	0.000	0.000	0.000	0.000
464	A	895	LEU	0	-0.017	-0.019	48.103	0.000	0.000	0.000	0.000	0.000	0.000
465	A	896	ARG	1	0.879	0.932	48.986	-0.011	-0.011	0.000	0.000	0.000	0.000
466	A	897	LYS	1	0.937	0.984	45.395	-0.013	-0.013	0.000	0.000	0.000	0.000
467	A	898	VAL	0	-0.037	-0.010	43.685	0.000	0.000	0.000	0.000	0.000	0.000
468	A	899	ILE	0	0.014	-0.011	44.447	0.000	0.000	0.000	0.000	0.000	0.000
469	A	900	GLU	-1	-0.835	-0.876	46.758	0.012	0.012	0.000	0.000	0.000	0.000
470	A	901	LEU	0	-0.063	-0.022	43.165	0.000	0.000	0.000	0.000	0.000	0.000
471	A	902	SER	0	-0.054	-0.023	41.283	0.001	0.001	0.000	0.000	0.000	0.000
472	A	903	VAL	0	0.025	0.014	38.194	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:432:PHE)