FMO DATABASE

FMODB ID: 37N1L

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	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	472
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9330137.962941
FMO2-HF: Nuclear repulsion	9142146.341099
FMO2-HF: Total energy	-187991.621843
FMO2-MP2: Total energy	-188545.534137

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.
-11.229	-0.228	7.972	-6.04	-12.931	-0.017

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 : 0.028 / q_NPA : 0.015

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	-0.022	-0.012	2.549	-2.288	1.648	1.244	-1.873	-3.307	0.009
4	A	435	LEU	0	0.009	0.007	4.825	-0.504	-0.332	-0.001	-0.019	-0.153	0.000
5	A	436	GLU	-1	-0.854	-0.926	7.997	-0.389	-0.389	0.000	0.000	0.000	0.000
6	A	437	PRO	0	-0.026	-0.013	10.974	0.034	0.034	0.000	0.000	0.000	0.000
7	A	438	TYR	0	-0.051	-0.046	12.719	0.028	0.028	0.000	0.000	0.000	0.000
8	A	439	ASN	0	-0.009	0.007	15.592	-0.011	-0.011	0.000	0.000	0.000	0.000
9	A	440	ILE	0	-0.035	0.001	14.962	0.015	0.015	0.000	0.000	0.000	0.000
10	A	441	LYS	1	0.917	0.958	17.955	0.089	0.089	0.000	0.000	0.000	0.000
11	A	442	ALA	0	-0.015	-0.025	17.908	0.010	0.010	0.000	0.000	0.000	0.000
12	A	443	ASN	0	-0.023	-0.007	16.545	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	444	LEU	0	0.004	0.007	10.918	0.004	0.004	0.000	0.000	0.000	0.000
14	A	445	ARG	1	0.910	0.959	13.072	0.127	0.127	0.000	0.000	0.000	0.000
15	A	446	PRO	0	0.026	0.005	10.222	-0.047	-0.047	0.000	0.000	0.000	0.000
16	A	447	TYR	0	-0.025	-0.028	8.368	-0.104	-0.104	0.000	0.000	0.000	0.000
17	A	448	GLN	0	0.006	0.014	8.131	-0.085	-0.085	0.000	0.000	0.000	0.000
18	A	449	ILE	0	0.033	0.020	6.643	-0.055	-0.055	0.000	0.000	0.000	0.000
19	A	450	LYS	1	0.946	0.986	3.919	0.323	0.517	0.000	-0.020	-0.173	0.000
20	A	451	GLY	0	0.029	0.030	3.809	-1.052	-0.639	0.002	-0.157	-0.258	-0.001
21	A	452	PHE	0	-0.014	-0.015	6.535	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	453	SER	0	-0.030	-0.033	3.546	-0.988	-0.334	0.020	-0.214	-0.459	-0.001
23	A	454	TRP	0	0.004	0.003	2.106	-2.270	-0.494	1.844	-1.645	-1.974	0.004
24	A	455	MET	0	-0.013	0.000	3.031	1.404	0.612	0.018	1.005	-0.232	-0.001
25	A	456	ARG	1	0.775	0.847	6.613	0.132	0.132	0.000	0.000	0.000	0.000
26	A	457	PHE	0	0.020	0.005	2.704	-5.790	-1.305	4.846	-3.108	-6.223	-0.027
27	A	458	MET	0	0.032	0.010	4.777	0.317	0.480	-0.001	-0.009	-0.152	0.000
28	A	459	ASN	0	-0.071	-0.038	6.784	0.064	0.064	0.000	0.000	0.000	0.000
29	A	460	LYS	1	0.763	0.863	7.910	-0.044	-0.044	0.000	0.000	0.000	0.000
30	A	461	LEU	0	-0.039	-0.017	5.695	0.092	0.092	0.000	0.000	0.000	0.000
31	A	462	GLY	0	-0.027	0.004	9.165	-0.009	-0.009	0.000	0.000	0.000	0.000
32	A	463	PHE	0	-0.039	-0.008	9.183	-0.061	-0.061	0.000	0.000	0.000	0.000
33	A	464	GLY	0	0.008	0.003	11.769	-0.059	-0.059	0.000	0.000	0.000	0.000
34	A	465	ILE	0	-0.048	-0.013	8.177	0.044	0.044	0.000	0.000	0.000	0.000
35	A	466	CYS	0	-0.058	-0.044	11.294	-0.034	-0.034	0.000	0.000	0.000	0.000
36	A	467	LEU	0	0.003	0.008	9.854	0.004	0.004	0.000	0.000	0.000	0.000
37	A	468	ALA	0	0.025	-0.013	12.376	0.002	0.002	0.000	0.000	0.000	0.000
38	A	469	ASP	-1	-0.783	-0.855	12.259	-0.112	-0.112	0.000	0.000	0.000	0.000
39	A	470	ASP	-1	-0.726	-0.839	14.968	0.010	0.010	0.000	0.000	0.000	0.000
40	A	471	MET	0	-0.050	-0.024	17.933	-0.020	-0.020	0.000	0.000	0.000	0.000
41	A	472	GLY	0	0.034	0.016	19.835	0.003	0.003	0.000	0.000	0.000	0.000
42	A	473	LEU	0	0.002	0.011	13.429	-0.011	-0.011	0.000	0.000	0.000	0.000
43	A	474	GLY	0	0.017	0.028	15.017	-0.026	-0.026	0.000	0.000	0.000	0.000
44	A	475	LYS	1	0.846	0.904	14.266	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	476	THR	0	0.008	-0.007	14.840	-0.013	-0.013	0.000	0.000	0.000	0.000
46	A	477	LEU	0	0.027	0.024	14.919	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	478	GLN	0	-0.002	-0.003	9.945	-0.073	-0.073	0.000	0.000	0.000	0.000
48	A	479	THR	0	0.011	-0.011	11.915	-0.012	-0.012	0.000	0.000	0.000	0.000
49	A	480	ILE	0	-0.019	-0.010	13.709	0.012	0.012	0.000	0.000	0.000	0.000
50	A	481	ALA	0	0.017	0.012	11.795	0.007	0.007	0.000	0.000	0.000	0.000
51	A	482	VAL	0	-0.022	-0.005	9.224	0.006	0.006	0.000	0.000	0.000	0.000
52	A	483	PHE	0	0.006	-0.007	11.798	0.022	0.022	0.000	0.000	0.000	0.000
53	A	484	SER	0	0.014	-0.014	15.465	0.005	0.005	0.000	0.000	0.000	0.000
54	A	485	ASP	-1	-0.788	-0.887	11.307	-0.113	-0.113	0.000	0.000	0.000	0.000
55	A	486	ALA	0	0.005	0.002	13.603	0.008	0.008	0.000	0.000	0.000	0.000
56	A	487	LYS	1	0.817	0.885	14.734	0.049	0.049	0.000	0.000	0.000	0.000
57	A	488	LYS	1	0.887	0.945	11.838	0.196	0.196	0.000	0.000	0.000	0.000
58	A	489	GLU	-1	-0.824	-0.889	11.782	-0.055	-0.055	0.000	0.000	0.000	0.000
59	A	490	ASN	0	-0.049	-0.022	16.328	0.022	0.022	0.000	0.000	0.000	0.000
60	A	491	GLU	-1	-0.759	-0.822	13.249	0.109	0.109	0.000	0.000	0.000	0.000
61	A	492	LEU	0	-0.014	0.013	17.147	0.009	0.009	0.000	0.000	0.000	0.000
62	A	493	THR	0	0.005	0.004	18.768	0.005	0.005	0.000	0.000	0.000	0.000
63	A	494	PRO	0	0.021	0.036	22.630	0.005	0.005	0.000	0.000	0.000	0.000
64	A	495	SER	0	0.013	-0.033	19.572	0.013	0.013	0.000	0.000	0.000	0.000
65	A	496	LEU	0	-0.039	-0.007	21.040	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	497	VAL	0	0.020	0.005	19.795	0.002	0.002	0.000	0.000	0.000	0.000
67	A	498	ILE	0	-0.018	-0.009	22.024	0.000	0.000	0.000	0.000	0.000	0.000
68	A	499	CYS	0	0.014	0.019	23.114	0.002	0.002	0.000	0.000	0.000	0.000
69	A	500	PRO	0	0.018	-0.005	24.573	0.003	0.003	0.000	0.000	0.000	0.000
70	A	501	LEU	0	0.027	0.009	27.645	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	502	SER	0	-0.032	-0.019	29.198	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	503	VAL	0	0.030	0.020	24.459	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	504	LEU	0	-0.035	-0.008	26.141	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	505	LYS	1	0.905	0.949	27.252	0.019	0.019	0.000	0.000	0.000	0.000
75	A	506	ASN	0	-0.013	-0.005	24.677	0.000	0.000	0.000	0.000	0.000	0.000
76	A	507	TRP	0	-0.017	-0.020	17.528	-0.011	-0.011	0.000	0.000	0.000	0.000
77	A	508	GLU	-1	-0.890	-0.956	24.039	-0.023	-0.023	0.000	0.000	0.000	0.000
78	A	509	GLU	-1	-0.811	-0.852	26.497	-0.036	-0.036	0.000	0.000	0.000	0.000
79	A	510	GLU	-1	-0.850	-0.915	19.797	-0.079	-0.079	0.000	0.000	0.000	0.000
80	A	511	LEU	0	-0.008	-0.005	20.201	-0.009	-0.009	0.000	0.000	0.000	0.000
81	A	512	SER	0	-0.050	-0.039	22.792	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	513	LYS	1	0.907	0.978	23.398	0.071	0.071	0.000	0.000	0.000	0.000
83	A	514	PHE	0	-0.011	-0.032	19.180	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	515	ALA	0	0.021	0.015	19.427	-0.012	-0.012	0.000	0.000	0.000	0.000
85	A	516	PRO	0	0.016	0.001	21.386	0.006	0.006	0.000	0.000	0.000	0.000
86	A	517	HIS	0	-0.032	0.012	19.475	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	518	LEU	0	-0.018	0.003	19.074	0.002	0.002	0.000	0.000	0.000	0.000
88	A	519	ARG	1	0.949	0.974	23.412	0.025	0.025	0.000	0.000	0.000	0.000
89	A	520	PHE	0	-0.002	-0.003	24.302	0.006	0.006	0.000	0.000	0.000	0.000
90	A	521	ALA	0	0.014	0.010	26.139	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	522	VAL	0	0.035	0.021	27.746	0.001	0.001	0.000	0.000	0.000	0.000
92	A	523	PHE	0	-0.013	-0.012	30.002	0.001	0.001	0.000	0.000	0.000	0.000
93	A	524	HIS	0	-0.030	-0.039	31.569	0.004	0.004	0.000	0.000	0.000	0.000
94	A	525	GLU	-1	-0.881	-0.945	33.935	0.003	0.003	0.000	0.000	0.000	0.000
95	A	526	ASP	-1	-0.825	-0.907	37.078	0.001	0.001	0.000	0.000	0.000	0.000
96	A	527	ARG	1	0.849	0.918	34.422	-0.015	-0.015	0.000	0.000	0.000	0.000
97	A	528	SER	0	-0.012	-0.005	36.787	0.001	0.001	0.000	0.000	0.000	0.000
98	A	529	LYS	1	0.801	0.891	38.866	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	530	ILE	0	-0.015	0.012	32.720	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	531	LYS	1	0.852	0.926	33.586	0.003	0.003	0.000	0.000	0.000	0.000
101	A	532	LEU	0	-0.042	-0.026	29.381	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	533	GLU	-1	-0.822	-0.942	29.017	0.010	0.010	0.000	0.000	0.000	0.000
103	A	534	ASP	-1	-0.819	-0.883	29.261	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	535	TYR	0	-0.060	-0.025	27.264	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	536	ASP	-1	-0.789	-0.861	22.259	-0.026	-0.026	0.000	0.000	0.000	0.000
106	A	537	ILE	0	-0.012	-0.014	19.628	0.005	0.005	0.000	0.000	0.000	0.000
107	A	538	ILE	0	-0.010	0.009	23.339	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	539	LEU	0	0.011	0.015	23.269	0.004	0.004	0.000	0.000	0.000	0.000
109	A	540	THR	0	0.021	0.007	25.884	0.001	0.001	0.000	0.000	0.000	0.000
110	A	541	THR	0	0.024	0.026	26.728	0.000	0.000	0.000	0.000	0.000	0.000
111	A	542	TYR	0	0.030	-0.021	23.122	0.005	0.005	0.000	0.000	0.000	0.000
112	A	543	ALA	0	-0.031	-0.024	29.082	0.002	0.002	0.000	0.000	0.000	0.000
113	A	544	VAL	0	0.000	0.006	31.467	0.001	0.001	0.000	0.000	0.000	0.000
114	A	545	LEU	0	0.069	0.038	27.116	0.000	0.000	0.000	0.000	0.000	0.000
115	A	546	LEU	0	-0.101	-0.048	30.806	0.002	0.002	0.000	0.000	0.000	0.000
116	A	547	ARG	1	0.843	0.907	33.413	-0.023	-0.023	0.000	0.000	0.000	0.000
117	A	548	ASP	-1	-0.762	-0.874	33.083	0.017	0.017	0.000	0.000	0.000	0.000
118	A	549	THR	0	0.038	0.019	33.049	0.002	0.002	0.000	0.000	0.000	0.000
119	A	550	ARG	1	0.877	0.939	33.427	-0.011	-0.011	0.000	0.000	0.000	0.000
120	A	551	LEU	0	0.001	0.002	28.453	0.001	0.001	0.000	0.000	0.000	0.000
121	A	552	LYS	1	0.832	0.919	28.393	-0.048	-0.048	0.000	0.000	0.000	0.000
122	A	553	GLU	-1	-0.877	-0.950	29.296	0.046	0.046	0.000	0.000	0.000	0.000
123	A	554	VAL	0	0.018	0.033	26.243	0.000	0.000	0.000	0.000	0.000	0.000
124	A	555	GLU	-1	-0.840	-0.902	25.592	0.066	0.066	0.000	0.000	0.000	0.000
125	A	556	TRP	0	-0.049	-0.021	22.014	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	557	LYS	1	0.824	0.914	18.526	-0.015	-0.015	0.000	0.000	0.000	0.000
127	A	558	TYR	0	0.027	0.006	11.161	0.021	0.021	0.000	0.000	0.000	0.000
128	A	559	ILE	0	-0.025	-0.005	17.625	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	560	VAL	0	-0.015	-0.007	16.039	0.007	0.007	0.000	0.000	0.000	0.000
130	A	561	ILE	0	-0.020	0.005	18.258	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	562	ASP	-1	-0.750	-0.903	18.866	-0.012	-0.012	0.000	0.000	0.000	0.000
132	A	563	GLU	-1	-0.731	-0.825	20.175	0.013	0.013	0.000	0.000	0.000	0.000
133	A	564	ALA	0	0.052	0.015	19.484	0.005	0.005	0.000	0.000	0.000	0.000
134	A	565	GLN	0	0.019	-0.009	21.502	0.012	0.012	0.000	0.000	0.000	0.000
135	A	566	ASN	0	-0.086	-0.061	24.304	0.000	0.000	0.000	0.000	0.000	0.000
136	A	567	ILE	0	-0.042	-0.016	22.618	0.000	0.000	0.000	0.000	0.000	0.000
137	A	568	LYS	1	0.933	0.992	25.246	-0.049	-0.049	0.000	0.000	0.000	0.000
138	A	569	ASN	0	0.021	0.034	26.213	0.010	0.010	0.000	0.000	0.000	0.000
139	A	570	PRO	0	0.086	0.049	27.817	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	571	GLN	0	-0.010	-0.015	29.425	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	572	THR	0	-0.028	-0.028	30.845	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	573	LYS	1	0.966	0.975	32.020	-0.034	-0.034	0.000	0.000	0.000	0.000
143	A	574	ILE	0	0.070	0.036	27.700	0.002	0.002	0.000	0.000	0.000	0.000
144	A	575	PHE	0	0.033	0.023	24.348	0.001	0.001	0.000	0.000	0.000	0.000
145	A	576	LYS	1	0.824	0.922	27.360	-0.057	-0.057	0.000	0.000	0.000	0.000
146	A	577	ALA	0	0.015	0.002	29.166	0.003	0.003	0.000	0.000	0.000	0.000
147	A	578	VAL	0	0.035	0.013	23.441	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	579	LYS	1	0.867	0.929	24.014	-0.118	-0.118	0.000	0.000	0.000	0.000
149	A	580	GLU	-1	-0.894	-0.929	25.355	0.072	0.072	0.000	0.000	0.000	0.000
150	A	581	LEU	0	-0.054	-0.009	23.895	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	582	LYS	1	0.817	0.886	23.336	-0.048	-0.048	0.000	0.000	0.000	0.000
152	A	583	SER	0	0.041	0.009	19.347	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	584	LYS	1	0.867	0.965	15.845	-0.128	-0.128	0.000	0.000	0.000	0.000
154	A	585	TYR	0	-0.035	-0.049	13.316	0.033	0.033	0.000	0.000	0.000	0.000
155	A	586	ARG	1	0.833	0.906	14.093	-0.196	-0.196	0.000	0.000	0.000	0.000
156	A	587	ILE	0	0.024	0.009	11.960	0.010	0.010	0.000	0.000	0.000	0.000
157	A	588	ALA	0	-0.013	0.008	14.240	0.000	0.000	0.000	0.000	0.000	0.000
158	A	589	LEU	0	0.000	0.012	14.093	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	590	THR	0	-0.015	-0.015	16.589	0.008	0.008	0.000	0.000	0.000	0.000
160	A	591	GLY	0	0.006	0.011	17.742	-0.010	-0.010	0.000	0.000	0.000	0.000
161	A	592	THR	0	-0.003	0.001	20.212	0.001	0.001	0.000	0.000	0.000	0.000
162	A	593	PRO	0	0.028	0.024	18.764	0.004	0.004	0.000	0.000	0.000	0.000
163	A	594	ILE	0	0.022	-0.018	16.706	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	595	GLU	-1	-0.839	-0.920	16.503	0.121	0.121	0.000	0.000	0.000	0.000
165	A	596	ASN	0	-0.042	-0.016	19.462	0.008	0.008	0.000	0.000	0.000	0.000
166	A	597	LYS	1	0.854	0.929	22.873	-0.075	-0.075	0.000	0.000	0.000	0.000
167	A	598	VAL	0	0.071	0.028	24.388	0.001	0.001	0.000	0.000	0.000	0.000
168	A	599	ASP	-1	-0.859	-0.923	25.287	0.084	0.084	0.000	0.000	0.000	0.000
169	A	600	ASP	-1	-0.843	-0.931	23.963	0.067	0.067	0.000	0.000	0.000	0.000
170	A	601	LEU	0	-0.003	0.013	19.202	0.000	0.000	0.000	0.000	0.000	0.000
171	A	602	TRP	0	-0.040	-0.017	21.090	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	603	SER	0	-0.023	-0.029	22.499	0.009	0.009	0.000	0.000	0.000	0.000
173	A	604	ILE	0	0.060	0.022	17.779	0.002	0.002	0.000	0.000	0.000	0.000
174	A	605	MET	0	0.057	0.032	14.776	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	606	THR	0	-0.060	-0.031	18.448	0.013	0.013	0.000	0.000	0.000	0.000
176	A	607	PHE	0	0.031	0.007	18.112	0.000	0.000	0.000	0.000	0.000	0.000
177	A	608	LEU	0	-0.028	-0.004	14.125	0.002	0.002	0.000	0.000	0.000	0.000
178	A	609	ASN	0	0.042	0.019	13.515	0.030	0.030	0.000	0.000	0.000	0.000
179	A	610	PRO	0	-0.026	-0.019	17.550	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	611	GLY	0	0.009	0.011	21.159	0.011	0.011	0.000	0.000	0.000	0.000
181	A	612	LEU	0	-0.017	0.003	15.698	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	613	LEU	0	0.002	0.004	20.136	0.003	0.003	0.000	0.000	0.000	0.000
183	A	614	GLY	0	0.037	0.036	23.062	-0.015	-0.015	0.000	0.000	0.000	0.000
184	A	615	SER	0	-0.036	-0.035	26.020	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	616	TYR	0	0.016	0.001	27.737	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	617	SER	0	0.027	0.002	29.308	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	618	GLU	-1	-0.771	-0.840	29.146	0.132	0.132	0.000	0.000	0.000	0.000
188	A	619	PHE	0	0.054	0.029	24.105	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	620	LYS	1	0.968	0.969	28.157	-0.073	-0.073	0.000	0.000	0.000	0.000
190	A	621	SER	0	-0.054	-0.043	30.892	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	622	LYS	1	0.870	0.932	28.824	-0.138	-0.138	0.000	0.000	0.000	0.000
192	A	623	PHE	0	0.042	0.022	24.279	0.002	0.002	0.000	0.000	0.000	0.000
193	A	624	ALA	0	-0.025	-0.005	28.117	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	625	THR	0	-0.035	-0.030	29.280	-0.006	-0.006	0.000	0.000	0.000	0.000
195	A	626	PRO	0	0.027	0.009	30.742	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	627	ILE	0	0.000	0.005	25.659	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	628	LYS	1	0.789	0.880	29.969	-0.077	-0.077	0.000	0.000	0.000	0.000
198	A	629	LYS	1	0.911	0.961	32.159	-0.067	-0.067	0.000	0.000	0.000	0.000
199	A	630	GLY	0	0.030	0.012	33.217	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	631	ASP	-1	-0.858	-0.920	30.617	0.118	0.118	0.000	0.000	0.000	0.000
201	A	632	ASN	0	0.052	0.027	28.405	0.001	0.001	0.000	0.000	0.000	0.000
202	A	633	MET	0	0.048	0.031	26.903	0.011	0.011	0.000	0.000	0.000	0.000
203	A	634	ALA	0	0.033	0.018	26.171	0.014	0.014	0.000	0.000	0.000	0.000
204	A	635	LYS	1	0.830	0.892	24.574	-0.096	-0.096	0.000	0.000	0.000	0.000
205	A	636	GLU	-1	-0.909	-0.952	22.453	0.190	0.190	0.000	0.000	0.000	0.000
206	A	637	GLU	-1	-0.842	-0.922	21.265	0.270	0.270	0.000	0.000	0.000	0.000
207	A	638	LEU	0	-0.047	-0.018	20.721	0.019	0.019	0.000	0.000	0.000	0.000
208	A	639	LYS	1	0.870	0.928	18.050	-0.203	-0.203	0.000	0.000	0.000	0.000
209	A	640	ALA	0	-0.005	0.022	16.983	0.032	0.032	0.000	0.000	0.000	0.000
210	A	641	ILE	0	-0.011	-0.005	15.884	0.049	0.049	0.000	0.000	0.000	0.000
211	A	642	ILE	0	-0.014	-0.019	15.703	0.021	0.021	0.000	0.000	0.000	0.000
212	A	643	SER	0	-0.023	-0.038	13.313	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	644	PRO	0	-0.020	-0.004	9.788	0.018	0.018	0.000	0.000	0.000	0.000
214	A	645	PHE	0	-0.020	-0.011	8.895	0.026	0.026	0.000	0.000	0.000	0.000
215	A	646	ILE	0	-0.027	-0.022	10.856	-0.084	-0.084	0.000	0.000	0.000	0.000
216	A	647	LEU	0	0.010	0.028	6.606	0.039	0.039	0.000	0.000	0.000	0.000
217	A	648	ARG	1	0.827	0.889	10.318	-0.089	-0.089	0.000	0.000	0.000	0.000
218	A	649	ARG	1	0.775	0.839	7.960	0.241	0.241	0.000	0.000	0.000	0.000
219	A	650	THR	0	0.024	-0.028	13.710	-0.014	-0.014	0.000	0.000	0.000	0.000
220	A	651	LYS	1	0.766	0.854	16.817	0.003	0.003	0.000	0.000	0.000	0.000
221	A	652	TYR	0	0.030	0.019	18.963	-0.009	-0.009	0.000	0.000	0.000	0.000
222	A	653	ASP	-1	-0.826	-0.881	14.892	0.034	0.034	0.000	0.000	0.000	0.000
223	A	654	LYS	1	0.895	0.930	16.890	-0.016	-0.016	0.000	0.000	0.000	0.000
224	A	655	ALA	0	-0.025	-0.009	12.231	-0.013	-0.013	0.000	0.000	0.000	0.000
225	A	656	ILE	0	0.029	0.003	12.580	-0.033	-0.033	0.000	0.000	0.000	0.000
226	A	657	ILE	0	-0.004	0.019	15.343	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	658	ASN	0	-0.033	-0.015	18.620	0.005	0.005	0.000	0.000	0.000	0.000
228	A	659	ASP	-1	-0.826	-0.912	13.767	-0.206	-0.206	0.000	0.000	0.000	0.000
229	A	660	LEU	0	-0.025	-0.009	16.802	-0.007	-0.007	0.000	0.000	0.000	0.000
230	A	661	PRO	0	-0.040	-0.017	18.732	0.002	0.002	0.000	0.000	0.000	0.000
231	A	662	ASP	-1	-0.847	-0.932	22.125	-0.054	-0.054	0.000	0.000	0.000	0.000
232	A	663	LYS	1	0.814	0.898	25.367	0.047	0.047	0.000	0.000	0.000	0.000
233	A	664	ILE	0	-0.003	0.007	20.809	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	665	GLU	-1	-0.886	-0.954	24.318	-0.032	-0.032	0.000	0.000	0.000	0.000
235	A	666	THR	0	-0.042	-0.019	24.185	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	667	ASN	0	-0.007	-0.003	26.955	0.002	0.002	0.000	0.000	0.000	0.000
237	A	668	VAL	0	0.012	0.005	28.614	0.000	0.000	0.000	0.000	0.000	0.000
238	A	669	TYR	0	0.028	-0.023	29.288	0.003	0.003	0.000	0.000	0.000	0.000
239	A	670	CYS	0	-0.021	0.012	33.002	0.003	0.003	0.000	0.000	0.000	0.000
240	A	671	ASN	0	0.006	-0.001	35.565	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	672	LEU	0	0.010	0.012	38.377	0.001	0.001	0.000	0.000	0.000	0.000
242	A	673	THR	0	0.008	0.002	42.101	0.001	0.001	0.000	0.000	0.000	0.000
243	A	674	PRO	0	0.028	-0.005	44.096	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	675	GLU	-1	-0.746	-0.824	47.079	0.001	0.001	0.000	0.000	0.000	0.000
245	A	676	GLN	0	0.051	0.019	43.360	0.000	0.000	0.000	0.000	0.000	0.000
246	A	677	ALA	0	0.015	0.004	45.283	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	678	ALA	0	-0.020	0.006	47.150	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	679	MET	0	-0.012	-0.009	50.593	0.000	0.000	0.000	0.000	0.000	0.000
249	A	680	TYR	0	0.003	-0.017	45.447	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	681	LYS	1	0.924	0.948	47.228	0.002	0.002	0.000	0.000	0.000	0.000
251	A	682	ALA	0	0.003	0.011	51.432	0.000	0.000	0.000	0.000	0.000	0.000
252	A	683	GLU	-1	-0.742	-0.834	52.254	-0.007	-0.007	0.000	0.000	0.000	0.000
253	A	684	VAL	0	0.010	0.009	49.493	0.000	0.000	0.000	0.000	0.000	0.000
254	A	685	GLU	-1	-0.879	-0.931	52.905	-0.006	-0.006	0.000	0.000	0.000	0.000
255	A	686	ASN	0	-0.021	-0.003	55.791	0.000	0.000	0.000	0.000	0.000	0.000
256	A	687	LEU	0	0.058	0.032	53.851	0.000	0.000	0.000	0.000	0.000	0.000
257	A	688	PHE	0	-0.011	-0.019	52.072	0.000	0.000	0.000	0.000	0.000	0.000
258	A	689	ASN	0	-0.044	-0.017	57.502	0.001	0.001	0.000	0.000	0.000	0.000
259	A	690	ASN	0	-0.036	-0.017	60.514	0.000	0.000	0.000	0.000	0.000	0.000
260	A	691	ILE	0	-0.020	-0.006	57.242	0.000	0.000	0.000	0.000	0.000	0.000
261	A	692	ASP	-1	-0.885	-0.945	60.376	-0.010	-0.010	0.000	0.000	0.000	0.000
262	A	693	SER	0	-0.080	-0.038	62.669	0.000	0.000	0.000	0.000	0.000	0.000
263	A	694	VAL	0	-0.071	-0.040	62.048	0.000	0.000	0.000	0.000	0.000	0.000
264	A	695	THR	0	0.068	0.015	62.547	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	696	GLY	0	0.020	0.011	62.397	0.000	0.000	0.000	0.000	0.000	0.000
266	A	697	ILE	0	0.042	0.008	61.381	0.000	0.000	0.000	0.000	0.000	0.000
267	A	698	LYS	1	0.976	0.999	61.502	0.008	0.008	0.000	0.000	0.000	0.000
268	A	699	ARG	1	0.883	0.949	55.786	0.014	0.014	0.000	0.000	0.000	0.000
269	A	700	LYS	1	0.816	0.893	55.029	0.016	0.016	0.000	0.000	0.000	0.000
270	A	701	GLY	0	0.024	0.008	56.800	0.000	0.000	0.000	0.000	0.000	0.000
271	A	702	MET	0	-0.021	0.006	58.000	0.000	0.000	0.000	0.000	0.000	0.000
272	A	703	ILE	0	0.035	0.019	52.804	0.000	0.000	0.000	0.000	0.000	0.000
273	A	704	LEU	0	-0.012	-0.006	52.467	0.000	0.000	0.000	0.000	0.000	0.000
274	A	705	SER	0	-0.040	-0.022	53.347	0.000	0.000	0.000	0.000	0.000	0.000
275	A	706	THR	0	-0.035	-0.037	52.944	0.000	0.000	0.000	0.000	0.000	0.000
276	A	707	LEU	0	0.014	0.011	47.684	0.000	0.000	0.000	0.000	0.000	0.000
277	A	708	LEU	0	-0.034	-0.015	49.210	0.000	0.000	0.000	0.000	0.000	0.000
278	A	709	LYS	1	0.867	0.913	50.174	0.007	0.007	0.000	0.000	0.000	0.000
279	A	710	LEU	0	0.003	-0.001	47.864	0.001	0.001	0.000	0.000	0.000	0.000
280	A	711	LYS	1	0.876	0.929	45.122	0.015	0.015	0.000	0.000	0.000	0.000
281	A	712	GLN	0	0.010	0.010	45.926	0.000	0.000	0.000	0.000	0.000	0.000
282	A	713	ILE	0	-0.033	-0.013	47.315	0.001	0.001	0.000	0.000	0.000	0.000
283	A	714	VAL	0	-0.017	-0.011	42.413	0.001	0.001	0.000	0.000	0.000	0.000
284	A	715	ASP	-1	-0.797	-0.886	42.807	-0.009	-0.009	0.000	0.000	0.000	0.000
285	A	716	HIS	0	0.027	-0.003	43.876	0.001	0.001	0.000	0.000	0.000	0.000
286	A	717	PRO	0	0.007	0.023	46.568	0.000	0.000	0.000	0.000	0.000	0.000
287	A	718	ALA	0	-0.002	-0.008	49.637	0.000	0.000	0.000	0.000	0.000	0.000
288	A	719	LEU	0	-0.055	-0.028	47.386	0.000	0.000	0.000	0.000	0.000	0.000
289	A	720	LEU	0	-0.031	-0.007	51.645	0.000	0.000	0.000	0.000	0.000	0.000
290	A	721	LYS	1	0.823	0.891	53.231	0.000	0.000	0.000	0.000	0.000	0.000
291	A	722	GLY	0	0.020	0.034	54.654	0.000	0.000	0.000	0.000	0.000	0.000
292	A	723	GLY	0	0.027	0.002	54.015	0.000	0.000	0.000	0.000	0.000	0.000
293	A	724	GLU	-1	-0.783	-0.848	50.039	0.006	0.006	0.000	0.000	0.000	0.000
294	A	725	GLN	0	0.067	0.035	48.817	0.000	0.000	0.000	0.000	0.000	0.000
295	A	726	SER	0	-0.018	-0.027	46.292	0.000	0.000	0.000	0.000	0.000	0.000
296	A	727	VAL	0	0.093	0.037	39.930	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	728	ARG	1	0.858	0.900	42.820	-0.009	-0.009	0.000	0.000	0.000	0.000
298	A	729	ARG	1	0.775	0.854	44.048	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	730	SER	0	-0.029	-0.033	42.424	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	731	GLY	0	0.061	0.027	39.595	0.001	0.001	0.000	0.000	0.000	0.000
301	A	732	LYS	1	0.779	0.863	37.798	0.012	0.012	0.000	0.000	0.000	0.000
302	A	733	MET	0	-0.009	0.011	37.690	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	734	ILE	0	-0.036	-0.014	36.085	0.001	0.001	0.000	0.000	0.000	0.000
304	A	735	ARG	1	0.800	0.859	32.102	0.003	0.003	0.000	0.000	0.000	0.000
305	A	736	THR	0	-0.004	-0.015	33.251	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	737	MET	0	-0.029	-0.018	34.414	0.000	0.000	0.000	0.000	0.000	0.000
307	A	738	GLU	-1	-0.798	-0.873	30.793	0.004	0.004	0.000	0.000	0.000	0.000
308	A	739	ILE	0	-0.021	-0.009	29.372	0.000	0.000	0.000	0.000	0.000	0.000
309	A	740	ILE	0	-0.016	-0.016	29.947	0.000	0.000	0.000	0.000	0.000	0.000
310	A	741	GLU	-1	-0.979	-0.980	30.335	0.021	0.021	0.000	0.000	0.000	0.000
311	A	742	GLU	-1	-0.822	-0.906	24.428	-0.006	-0.006	0.000	0.000	0.000	0.000
312	A	743	ALA	0	0.004	-0.006	27.130	0.001	0.001	0.000	0.000	0.000	0.000
313	A	744	LEU	0	-0.036	-0.026	28.621	0.000	0.000	0.000	0.000	0.000	0.000
314	A	745	ASP	-1	-0.937	-0.949	26.492	0.035	0.035	0.000	0.000	0.000	0.000
315	A	746	GLU	-1	-0.834	-0.891	23.690	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	747	GLY	0	-0.061	-0.030	26.524	-0.003	-0.003	0.000	0.000	0.000	0.000
317	A	748	ASP	-1	-0.773	-0.872	27.178	-0.012	-0.012	0.000	0.000	0.000	0.000
318	A	749	LYS	1	0.742	0.864	29.880	0.003	0.003	0.000	0.000	0.000	0.000
319	A	750	ILE	0	-0.002	-0.012	31.857	-0.004	-0.004	0.000	0.000	0.000	0.000
320	A	751	ALA	0	-0.008	-0.003	33.897	0.001	0.001	0.000	0.000	0.000	0.000
321	A	752	ILE	0	-0.014	-0.006	35.500	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	753	PHE	0	0.014	0.001	36.393	0.001	0.001	0.000	0.000	0.000	0.000
323	A	754	THR	0	0.022	-0.017	39.909	0.000	0.000	0.000	0.000	0.000	0.000
324	A	755	GLN	0	-0.007	-0.018	42.721	0.000	0.000	0.000	0.000	0.000	0.000
325	A	756	PHE	0	-0.059	-0.019	45.585	0.000	0.000	0.000	0.000	0.000	0.000
326	A	757	VAL	0	0.062	0.025	47.376	0.001	0.001	0.000	0.000	0.000	0.000
327	A	758	ASP	-1	-0.820	-0.911	48.948	-0.003	-0.003	0.000	0.000	0.000	0.000
328	A	759	MET	0	0.011	0.029	43.341	0.001	0.001	0.000	0.000	0.000	0.000
329	A	760	GLY	0	0.033	0.009	44.674	0.001	0.001	0.000	0.000	0.000	0.000
330	A	761	LYS	1	0.808	0.895	45.660	0.005	0.005	0.000	0.000	0.000	0.000
331	A	762	ILE	0	0.006	0.009	45.434	0.001	0.001	0.000	0.000	0.000	0.000
332	A	763	ILE	0	0.000	-0.006	40.600	0.001	0.001	0.000	0.000	0.000	0.000
333	A	764	ARG	1	0.880	0.939	42.855	0.000	0.000	0.000	0.000	0.000	0.000
334	A	765	ASN	0	-0.033	-0.025	44.456	0.001	0.001	0.000	0.000	0.000	0.000
335	A	766	ILE	0	-0.035	-0.014	41.829	0.001	0.001	0.000	0.000	0.000	0.000
336	A	767	ILE	0	-0.001	0.003	38.698	0.001	0.001	0.000	0.000	0.000	0.000
337	A	768	GLU	-1	-0.820	-0.907	41.661	0.004	0.004	0.000	0.000	0.000	0.000
338	A	769	LYS	1	0.794	0.883	44.266	-0.009	-0.009	0.000	0.000	0.000	0.000
339	A	770	GLU	-1	-0.849	-0.917	41.394	0.012	0.012	0.000	0.000	0.000	0.000
340	A	771	LEU	0	-0.024	-0.014	36.880	0.001	0.001	0.000	0.000	0.000	0.000
341	A	772	ASN	0	-0.073	-0.023	40.579	0.000	0.000	0.000	0.000	0.000	0.000
342	A	773	THR	0	-0.012	0.004	39.750	0.001	0.001	0.000	0.000	0.000	0.000
343	A	774	GLU	-1	-0.809	-0.889	42.620	0.002	0.002	0.000	0.000	0.000	0.000
344	A	775	VAL	0	-0.046	-0.037	40.840	0.000	0.000	0.000	0.000	0.000	0.000
345	A	776	PRO	0	-0.007	0.007	42.200	0.000	0.000	0.000	0.000	0.000	0.000
346	A	777	PHE	0	0.002	-0.012	43.571	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	778	LEU	0	-0.005	0.006	44.440	0.000	0.000	0.000	0.000	0.000	0.000
348	A	779	TYR	0	0.016	-0.005	46.083	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	780	GLY	0	-0.022	-0.023	48.787	0.000	0.000	0.000	0.000	0.000	0.000
350	A	781	GLU	-1	-0.921	-0.958	51.345	-0.006	-0.006	0.000	0.000	0.000	0.000
351	A	782	LEU	0	-0.018	0.031	49.518	0.000	0.000	0.000	0.000	0.000	0.000
352	A	783	SER	0	-0.012	-0.048	53.212	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	784	LYS	1	0.936	0.942	51.919	0.011	0.011	0.000	0.000	0.000	0.000
354	A	785	LYS	1	0.916	0.942	51.223	0.004	0.004	0.000	0.000	0.000	0.000
355	A	786	GLU	-1	-0.768	-0.841	51.621	-0.005	-0.005	0.000	0.000	0.000	0.000
356	A	787	ARG	1	0.773	0.886	47.940	0.011	0.011	0.000	0.000	0.000	0.000
357	A	788	ASP	-1	-0.871	-0.940	47.000	-0.011	-0.011	0.000	0.000	0.000	0.000
358	A	789	ASP	-1	-0.831	-0.893	47.089	-0.004	-0.004	0.000	0.000	0.000	0.000
359	A	790	ILE	0	-0.040	-0.015	44.447	0.001	0.001	0.000	0.000	0.000	0.000
360	A	791	ILE	0	-0.007	-0.010	41.923	0.000	0.000	0.000	0.000	0.000	0.000
361	A	792	SER	0	0.001	0.019	42.231	0.000	0.000	0.000	0.000	0.000	0.000
362	A	793	LYS	1	0.860	0.908	42.915	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	794	PHE	0	0.011	-0.003	35.574	0.001	0.001	0.000	0.000	0.000	0.000
364	A	795	GLN	0	-0.079	-0.032	37.982	0.000	0.000	0.000	0.000	0.000	0.000
365	A	796	ASN	0	-0.016	-0.012	38.479	0.001	0.001	0.000	0.000	0.000	0.000
366	A	797	ASN	0	0.001	0.013	41.182	0.003	0.003	0.000	0.000	0.000	0.000
367	A	798	PRO	0	0.002	-0.014	37.221	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	799	SER	0	0.003	-0.004	36.982	0.001	0.001	0.000	0.000	0.000	0.000
369	A	800	VAL	0	-0.006	0.021	38.878	0.000	0.000	0.000	0.000	0.000	0.000
370	A	801	LYS	1	0.864	0.941	32.514	-0.010	-0.010	0.000	0.000	0.000	0.000
371	A	802	PHE	0	0.058	0.023	35.473	-0.002	-0.002	0.000	0.000	0.000	0.000
372	A	803	ILE	0	-0.012	-0.002	38.031	0.000	0.000	0.000	0.000	0.000	0.000
373	A	804	VAL	0	0.005	0.016	39.250	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	805	LEU	0	-0.017	-0.010	39.463	0.000	0.000	0.000	0.000	0.000	0.000
375	A	806	SER	0	-0.051	-0.033	43.055	0.000	0.000	0.000	0.000	0.000	0.000
376	A	807	VAL	0	-0.030	-0.025	43.830	0.001	0.001	0.000	0.000	0.000	0.000
377	A	808	LYS	1	0.980	0.989	44.430	0.013	0.013	0.000	0.000	0.000	0.000
378	A	809	ALA	0	0.010	-0.002	42.908	0.000	0.000	0.000	0.000	0.000	0.000
379	A	810	GLY	0	0.064	0.038	45.037	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	811	GLY	0	-0.047	-0.012	46.451	0.001	0.001	0.000	0.000	0.000	0.000
381	A	812	PHE	0	0.004	-0.017	45.862	0.001	0.001	0.000	0.000	0.000	0.000
382	A	813	GLY	0	0.077	0.045	44.653	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	814	ILE	0	-0.008	0.003	41.221	0.001	0.001	0.000	0.000	0.000	0.000
384	A	815	ASN	0	0.037	0.007	38.600	-0.003	-0.003	0.000	0.000	0.000	0.000
385	A	816	LEU	0	0.033	0.009	36.211	0.002	0.002	0.000	0.000	0.000	0.000
386	A	817	THR	0	0.039	0.031	34.173	0.000	0.000	0.000	0.000	0.000	0.000
387	A	818	SER	0	0.001	-0.010	33.007	0.000	0.000	0.000	0.000	0.000	0.000
388	A	819	ALA	0	-0.020	-0.005	32.362	0.002	0.002	0.000	0.000	0.000	0.000
389	A	820	ASN	0	0.042	0.032	27.200	-0.003	-0.003	0.000	0.000	0.000	0.000
390	A	821	ARG	1	0.747	0.850	25.293	0.009	0.009	0.000	0.000	0.000	0.000
391	A	822	VAL	0	0.008	-0.002	29.889	0.002	0.002	0.000	0.000	0.000	0.000
392	A	823	ILE	0	0.009	0.005	31.487	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	824	HIS	0	0.031	0.028	34.070	0.003	0.003	0.000	0.000	0.000	0.000
394	A	825	PHE	0	0.058	0.019	36.110	0.000	0.000	0.000	0.000	0.000	0.000
395	A	826	ASP	-1	-0.726	-0.838	38.407	-0.013	-0.013	0.000	0.000	0.000	0.000
396	A	827	ARG	1	0.921	0.958	36.508	0.027	0.027	0.000	0.000	0.000	0.000
397	A	828	TRP	0	-0.062	-0.033	37.945	0.000	0.000	0.000	0.000	0.000	0.000
398	A	829	TRP	0	-0.080	-0.048	35.577	0.001	0.001	0.000	0.000	0.000	0.000
399	A	830	ASN	0	-0.028	-0.029	41.648	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	831	PRO	0	-0.039	-0.020	40.144	-0.002	-0.002	0.000	0.000	0.000	0.000
401	A	832	ALA	0	0.056	0.048	39.301	0.000	0.000	0.000	0.000	0.000	0.000
402	A	833	VAL	0	-0.029	-0.020	34.063	-0.002	-0.002	0.000	0.000	0.000	0.000
403	A	834	GLU	-1	-0.805	-0.904	35.330	-0.042	-0.042	0.000	0.000	0.000	0.000
404	A	835	ASP	-1	-0.747	-0.852	34.954	-0.033	-0.033	0.000	0.000	0.000	0.000
405	A	836	GLN	0	0.107	0.058	30.117	0.002	0.002	0.000	0.000	0.000	0.000
406	A	837	ALA	0	-0.037	-0.006	34.573	0.000	0.000	0.000	0.000	0.000	0.000
407	A	838	THR	0	0.003	-0.003	38.015	0.003	0.003	0.000	0.000	0.000	0.000
408	A	839	ASP	-1	-0.843	-0.936	33.189	-0.035	-0.035	0.000	0.000	0.000	0.000
409	A	840	ARG	1	0.802	0.878	31.980	0.046	0.046	0.000	0.000	0.000	0.000
410	A	841	VAL	0	-0.027	0.010	37.613	0.001	0.001	0.000	0.000	0.000	0.000
411	A	842	TYR	0	-0.027	-0.006	37.765	0.002	0.002	0.000	0.000	0.000	0.000
412	A	843	ARG	1	0.843	0.890	36.425	0.023	0.023	0.000	0.000	0.000	0.000
413	A	844	ILE	0	0.011	0.007	31.317	0.001	0.001	0.000	0.000	0.000	0.000
414	A	845	GLY	0	0.051	0.039	29.568	0.001	0.001	0.000	0.000	0.000	0.000
415	A	846	GLN	0	-0.048	-0.012	29.651	0.000	0.000	0.000	0.000	0.000	0.000
416	A	847	THR	0	-0.022	-0.027	30.895	0.000	0.000	0.000	0.000	0.000	0.000
417	A	848	ARG	1	0.896	0.957	27.108	0.019	0.019	0.000	0.000	0.000	0.000
418	A	849	ASN	0	-0.020	-0.002	21.776	0.005	0.005	0.000	0.000	0.000	0.000
419	A	850	VAL	0	-0.050	-0.014	25.227	0.006	0.006	0.000	0.000	0.000	0.000
420	A	851	ILE	0	-0.031	-0.004	22.497	-0.006	-0.006	0.000	0.000	0.000	0.000
421	A	852	VAL	0	-0.013	-0.007	26.196	0.005	0.005	0.000	0.000	0.000	0.000
422	A	853	HIS	0	0.025	0.015	26.111	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	854	LYS	1	0.829	0.908	30.359	0.035	0.035	0.000	0.000	0.000	0.000
424	A	855	LEU	0	-0.016	-0.002	32.757	0.000	0.000	0.000	0.000	0.000	0.000
425	A	856	ILE	0	-0.031	-0.011	33.137	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	857	SER	0	-0.019	-0.030	35.877	0.001	0.001	0.000	0.000	0.000	0.000
427	A	858	VAL	0	0.000	0.007	35.034	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	859	GLY	0	0.015	0.017	37.713	0.002	0.002	0.000	0.000	0.000	0.000
429	A	860	THR	0	-0.040	-0.036	40.381	0.000	0.000	0.000	0.000	0.000	0.000
430	A	861	LEU	0	0.040	0.021	41.741	-0.001	-0.001	0.000	0.000	0.000	0.000
431	A	862	GLU	-1	-0.784	-0.865	39.126	-0.015	-0.015	0.000	0.000	0.000	0.000
432	A	863	GLU	-1	-0.799	-0.897	35.414	-0.021	-0.021	0.000	0.000	0.000	0.000
433	A	864	LYS	1	0.819	0.899	37.717	0.013	0.013	0.000	0.000	0.000	0.000
434	A	865	ILE	0	-0.006	-0.002	40.358	-0.002	-0.002	0.000	0.000	0.000	0.000
435	A	866	ASP	-1	-0.807	-0.898	33.690	-0.034	-0.034	0.000	0.000	0.000	0.000
436	A	867	GLN	0	-0.011	-0.016	35.863	-0.002	-0.002	0.000	0.000	0.000	0.000
437	A	868	LEU	0	-0.017	-0.012	36.993	-0.002	-0.002	0.000	0.000	0.000	0.000
438	A	869	LEU	0	-0.038	-0.018	36.870	-0.002	-0.002	0.000	0.000	0.000	0.000
439	A	870	ALA	0	-0.055	-0.022	33.183	-0.003	-0.003	0.000	0.000	0.000	0.000
440	A	871	PHE	0	0.017	0.020	34.840	-0.003	-0.003	0.000	0.000	0.000	0.000
441	A	872	LYS	1	0.852	0.918	37.137	0.035	0.035	0.000	0.000	0.000	0.000
442	A	873	ARG	1	0.964	0.991	34.233	0.042	0.042	0.000	0.000	0.000	0.000
443	A	874	SER	0	-0.017	-0.010	38.292	0.000	0.000	0.000	0.000	0.000	0.000
444	A	875	LEU	0	-0.006	0.005	40.606	0.001	0.001	0.000	0.000	0.000	0.000
445	A	876	PHE	0	0.045	0.013	40.791	0.002	0.002	0.000	0.000	0.000	0.000
446	A	877	LYS	1	0.828	0.884	38.675	0.039	0.039	0.000	0.000	0.000	0.000
447	A	878	ASP	-1	-0.789	-0.881	42.129	-0.030	-0.030	0.000	0.000	0.000	0.000
448	A	879	ILE	0	0.009	0.001	45.674	0.001	0.001	0.000	0.000	0.000	0.000
449	A	880	ILE	0	-0.022	0.005	41.913	0.001	0.001	0.000	0.000	0.000	0.000
450	A	881	SER	0	0.033	0.018	44.317	0.000	0.000	0.000	0.000	0.000	0.000
451	A	882	SER	0	-0.088	-0.039	45.617	0.001	0.001	0.000	0.000	0.000	0.000
452	A	883	GLY	0	-0.008	-0.008	46.757	0.001	0.001	0.000	0.000	0.000	0.000
453	A	884	ASP	-1	-0.835	-0.937	46.369	-0.018	-0.018	0.000	0.000	0.000	0.000
454	A	885	SER	0	-0.021	-0.010	48.378	0.001	0.001	0.000	0.000	0.000	0.000
455	A	886	TRP	0	0.056	0.030	43.908	0.000	0.000	0.000	0.000	0.000	0.000
456	A	887	ILE	0	-0.004	-0.003	45.758	0.000	0.000	0.000	0.000	0.000	0.000
457	A	888	THR	0	-0.043	-0.062	49.669	0.001	0.001	0.000	0.000	0.000	0.000
458	A	889	GLU	-1	-0.794	-0.848	52.831	-0.015	-0.015	0.000	0.000	0.000	0.000
459	A	890	LEU	0	-0.026	-0.013	47.851	0.001	0.001	0.000	0.000	0.000	0.000
460	A	891	SER	0	0.043	0.018	52.039	0.000	0.000	0.000	0.000	0.000	0.000
461	A	892	THR	0	0.002	-0.003	52.964	0.000	0.000	0.000	0.000	0.000	0.000
462	A	893	GLU	-1	-0.836	-0.895	51.872	-0.014	-0.014	0.000	0.000	0.000	0.000
463	A	894	GLU	-1	-0.895	-0.952	48.915	-0.019	-0.019	0.000	0.000	0.000	0.000
464	A	895	LEU	0	0.004	0.002	48.541	0.000	0.000	0.000	0.000	0.000	0.000
465	A	896	ARG	1	0.785	0.863	49.334	0.008	0.008	0.000	0.000	0.000	0.000
466	A	897	LYS	1	0.887	0.936	45.701	0.016	0.016	0.000	0.000	0.000	0.000
467	A	898	VAL	0	-0.018	-0.001	44.399	0.000	0.000	0.000	0.000	0.000	0.000
468	A	899	ILE	0	0.003	-0.010	44.791	0.000	0.000	0.000	0.000	0.000	0.000
469	A	900	GLU	-1	-0.791	-0.846	47.257	-0.008	-0.008	0.000	0.000	0.000	0.000
470	A	901	LEU	0	-0.064	-0.025	43.448	-0.001	-0.001	0.000	0.000	0.000	0.000
471	A	902	SER	0	-0.030	-0.014	41.808	0.000	0.000	0.000	0.000	0.000	0.000
472	A	903	VAL	0	0.021	0.012	38.573	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)