FMO DATABASE

FMODB ID: LNYZ9

Calculation Name: 4RO1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4RO1

Chain ID: A

ChEMBL ID:

UniProt ID: O14040

Base Structure: X-ray

Registration Date: 2023-09-23

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	566
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-12205202.863261
FMO2-HF: Nuclear repulsion	11977411.845283
FMO2-HF: Total energy	-227791.017978
FMO2-MP2: Total energy	-228453.8625

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:330:SER)

Summations of interaction energy for fragment #1(A:330:SER)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-6.264	-3.144	0.039	-1.425	-1.735	0.005

Interaction energy analysis for fragmet #1(A:330:SER)

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 : -0.005

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	332	TYR	0	0.002	-0.006	3.137	-3.451	-0.698	0.040	-1.350	-1.444	0.005
4	A	333	ALA	0	0.030	0.024	4.094	-1.506	-1.292	0.000	-0.050	-0.164	0.000
5	A	334	ILE	0	-0.034	-0.027	6.902	0.471	0.471	0.000	0.000	0.000	0.000
6	A	335	PHE	0	0.040	0.023	9.234	-0.164	-0.164	0.000	0.000	0.000	0.000
7	A	336	ILE	0	0.016	-0.005	13.034	0.062	0.062	0.000	0.000	0.000	0.000
8	A	337	PRO	0	0.006	0.011	15.947	-0.036	-0.036	0.000	0.000	0.000	0.000
9	A	338	LYS	1	0.913	0.948	19.297	-0.085	-0.085	0.000	0.000	0.000	0.000
10	A	339	ASP	-1	-0.850	-0.920	22.452	0.120	0.120	0.000	0.000	0.000	0.000
11	A	340	LYS	1	0.963	0.968	21.885	-0.030	-0.030	0.000	0.000	0.000	0.000
12	A	341	ARG	1	0.822	0.892	22.976	-0.100	-0.100	0.000	0.000	0.000	0.000
13	A	342	LEU	0	-0.022	0.006	20.362	0.022	0.022	0.000	0.000	0.000	0.000
14	A	343	PRO	0	-0.044	-0.015	16.533	-0.019	-0.019	0.000	0.000	0.000	0.000
15	A	344	PHE	0	0.008	-0.012	12.582	-0.017	-0.017	0.000	0.000	0.000	0.000
16	A	345	ILE	0	0.024	0.017	13.411	0.063	0.063	0.000	0.000	0.000	0.000
17	A	346	THR	0	-0.036	-0.015	7.968	0.017	0.017	0.000	0.000	0.000	0.000
18	A	347	ILE	0	0.042	0.016	8.983	-0.023	-0.023	0.000	0.000	0.000	0.000
19	A	348	HIS	0	0.025	0.004	7.119	-0.392	-0.392	0.000	0.000	0.000	0.000
20	A	349	LYS	1	0.882	0.934	7.082	-0.563	-0.563	0.000	0.000	0.000	0.000
21	A	350	ASN	0	-0.013	-0.006	8.949	-0.339	-0.339	0.000	0.000	0.000	0.000
22	A	351	ASP	-1	-0.787	-0.892	12.016	0.878	0.878	0.000	0.000	0.000	0.000
23	A	352	LEU	0	0.007	-0.007	9.450	-0.047	-0.047	0.000	0.000	0.000	0.000
24	A	353	SER	0	0.000	-0.009	13.601	-0.070	-0.070	0.000	0.000	0.000	0.000
25	A	354	ASP	-1	-0.831	-0.902	17.052	0.052	0.052	0.000	0.000	0.000	0.000
26	A	355	LEU	0	-0.020	0.002	16.579	-0.030	-0.030	0.000	0.000	0.000	0.000
27	A	356	SER	0	-0.057	-0.018	12.987	-0.070	-0.070	0.000	0.000	0.000	0.000
28	A	357	GLY	0	-0.030	-0.031	12.498	-0.036	-0.036	0.000	0.000	0.000	0.000
29	A	358	GLU	-1	-0.886	-0.942	12.281	-0.394	-0.394	0.000	0.000	0.000	0.000
30	A	359	ASN	0	-0.020	-0.017	11.714	-0.047	-0.047	0.000	0.000	0.000	0.000
31	A	360	TRP	0	-0.015	-0.008	4.287	-0.078	0.075	-0.001	-0.025	-0.127	0.000
32	A	361	ILE	0	0.015	0.004	6.240	0.047	0.047	0.000	0.000	0.000	0.000
33	A	362	GLU	-1	-0.797	-0.886	9.562	-0.404	-0.404	0.000	0.000	0.000	0.000
34	A	363	ASN	0	-0.039	-0.023	13.120	0.058	0.058	0.000	0.000	0.000	0.000
35	A	364	ILE	0	0.026	0.017	9.729	0.051	0.051	0.000	0.000	0.000	0.000
36	A	365	LEU	0	-0.004	0.011	12.982	0.033	0.033	0.000	0.000	0.000	0.000
37	A	366	LYS	1	0.770	0.860	14.422	0.385	0.385	0.000	0.000	0.000	0.000
38	A	367	HIS	0	-0.040	-0.026	16.581	0.063	0.063	0.000	0.000	0.000	0.000
39	A	368	HIS	0	-0.017	-0.005	15.873	0.027	0.027	0.000	0.000	0.000	0.000
40	A	369	ASP	-1	-0.810	-0.871	16.877	-0.111	-0.111	0.000	0.000	0.000	0.000
41	A	370	GLN	0	-0.073	-0.048	19.469	0.039	0.039	0.000	0.000	0.000	0.000
42	A	371	LEU	0	-0.011	-0.003	19.065	0.008	0.008	0.000	0.000	0.000	0.000
43	A	372	PHE	0	0.008	-0.002	17.542	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	373	SER	0	-0.014	-0.009	19.691	0.018	0.018	0.000	0.000	0.000	0.000
45	A	374	VAL	0	-0.035	-0.025	15.272	0.014	0.014	0.000	0.000	0.000	0.000
46	A	375	GLU	-1	-0.843	-0.897	18.306	0.289	0.289	0.000	0.000	0.000	0.000
47	A	376	ILE	0	-0.038	-0.027	17.393	0.089	0.089	0.000	0.000	0.000	0.000
48	A	377	THR	0	-0.011	-0.002	16.648	0.014	0.014	0.000	0.000	0.000	0.000
49	A	378	ARG	1	0.812	0.890	13.166	-1.000	-1.000	0.000	0.000	0.000	0.000
50	A	379	TRP	0	0.026	0.011	15.505	0.060	0.060	0.000	0.000	0.000	0.000
51	A	380	SER	0	0.011	0.024	14.629	-0.112	-0.112	0.000	0.000	0.000	0.000
52	A	381	ILE	0	0.052	0.018	16.050	0.029	0.029	0.000	0.000	0.000	0.000
53	A	382	TYR	0	-0.028	-0.013	14.467	-0.044	-0.044	0.000	0.000	0.000	0.000
54	A	383	SER	0	-0.032	-0.019	11.706	0.181	0.181	0.000	0.000	0.000	0.000
55	A	384	ARG	1	0.946	0.973	10.902	-0.521	-0.521	0.000	0.000	0.000	0.000
56	A	385	TRP	0	-0.002	-0.009	8.397	-0.149	-0.149	0.000	0.000	0.000	0.000
57	A	386	PRO	0	0.027	0.032	12.634	0.159	0.159	0.000	0.000	0.000	0.000
58	A	387	MET	0	-0.024	0.001	8.718	0.103	0.103	0.000	0.000	0.000	0.000
59	A	388	GLY	0	0.034	0.002	13.044	-0.156	-0.156	0.000	0.000	0.000	0.000
60	A	389	VAL	0	-0.064	-0.030	13.717	0.132	0.132	0.000	0.000	0.000	0.000
61	A	390	LEU	0	-0.016	0.002	14.354	-0.040	-0.040	0.000	0.000	0.000	0.000
62	A	391	GLY	0	0.012	0.018	16.465	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	392	GLU	-1	-0.771	-0.864	19.619	0.041	0.041	0.000	0.000	0.000	0.000
64	A	393	LYS	1	0.827	0.879	21.067	-0.022	-0.022	0.000	0.000	0.000	0.000
65	A	394	LEU	0	-0.031	-0.020	21.930	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	395	GLY	0	0.032	0.024	24.268	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	396	ASN	0	0.081	0.029	26.308	-0.011	-0.011	0.000	0.000	0.000	0.000
68	A	397	ILE	0	0.022	0.011	25.813	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	398	THR	0	-0.022	-0.013	23.924	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	399	ASP	-1	-0.836	-0.927	25.921	-0.044	-0.044	0.000	0.000	0.000	0.000
71	A	400	VAL	0	0.006	0.034	29.365	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	401	GLU	-1	-0.834	-0.875	25.922	0.007	0.007	0.000	0.000	0.000	0.000
73	A	402	ALA	0	-0.032	-0.024	26.920	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	403	TYR	0	-0.012	-0.022	28.429	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	404	THR	0	-0.023	-0.019	31.030	0.001	0.001	0.000	0.000	0.000	0.000
76	A	405	ASN	0	-0.027	-0.024	26.522	0.007	0.007	0.000	0.000	0.000	0.000
77	A	406	ALA	0	0.011	0.013	30.381	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	407	LEU	0	0.021	0.028	32.505	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	408	LEU	0	-0.013	-0.016	31.798	0.002	0.002	0.000	0.000	0.000	0.000
80	A	409	LEU	0	-0.023	-0.008	30.780	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	410	GLU	-1	-0.960	-0.974	34.109	-0.047	-0.047	0.000	0.000	0.000	0.000
82	A	411	ASN	0	-0.053	-0.032	37.345	0.004	0.004	0.000	0.000	0.000	0.000
83	A	412	GLY	0	-0.020	-0.004	37.208	0.003	0.003	0.000	0.000	0.000	0.000
84	A	413	ILE	0	-0.059	-0.033	35.326	0.003	0.003	0.000	0.000	0.000	0.000
85	A	414	SER	0	-0.008	-0.003	32.854	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	415	SER	0	0.042	0.009	29.137	0.005	0.005	0.000	0.000	0.000	0.000
87	A	416	SER	0	-0.050	-0.008	27.704	0.003	0.003	0.000	0.000	0.000	0.000
88	A	417	PRO	0	0.006	-0.014	24.324	0.010	0.010	0.000	0.000	0.000	0.000
89	A	418	PHE	0	0.007	0.007	27.519	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	419	SER	0	0.048	0.025	28.588	0.002	0.002	0.000	0.000	0.000	0.000
91	A	420	ASP	-1	-0.843	-0.941	27.606	-0.016	-0.016	0.000	0.000	0.000	0.000
92	A	421	GLU	-1	-0.918	-0.948	29.477	-0.033	-0.033	0.000	0.000	0.000	0.000
93	A	422	VAL	0	-0.026	-0.015	32.720	0.006	0.006	0.000	0.000	0.000	0.000
94	A	423	LEU	0	-0.005	-0.012	27.989	0.007	0.007	0.000	0.000	0.000	0.000
95	A	424	ASN	0	-0.023	-0.015	30.260	0.012	0.012	0.000	0.000	0.000	0.000
96	A	425	CYS	0	-0.096	-0.031	33.845	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	426	LEU	0	-0.053	-0.013	32.977	0.001	0.001	0.000	0.000	0.000	0.000
98	A	427	PRO	0	-0.065	-0.024	36.749	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	428	PRO	0	0.052	0.024	34.147	0.000	0.000	0.000	0.000	0.000	0.000
100	A	429	ASP	-1	-0.887	-0.975	30.943	0.068	0.068	0.000	0.000	0.000	0.000
101	A	430	ASP	-1	-0.954	-0.968	33.611	0.067	0.067	0.000	0.000	0.000	0.000
102	A	431	TRP	0	-0.027	-0.014	35.742	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	432	ILE	0	-0.011	-0.014	39.007	0.003	0.003	0.000	0.000	0.000	0.000
104	A	433	ILE	0	-0.020	-0.010	42.045	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	434	SER	0	0.031	0.025	45.720	0.001	0.001	0.000	0.000	0.000	0.000
106	A	435	HIS	0	0.053	0.011	47.588	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	436	GLU	-1	-0.780	-0.887	50.989	0.025	0.025	0.000	0.000	0.000	0.000
108	A	437	GLU	-1	-0.810	-0.889	48.141	0.020	0.020	0.000	0.000	0.000	0.000
109	A	438	ILE	0	0.015	-0.005	50.014	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	439	LYS	1	0.805	0.889	52.961	-0.028	-0.028	0.000	0.000	0.000	0.000
111	A	440	LYS	1	0.805	0.919	50.705	-0.022	-0.022	0.000	0.000	0.000	0.000
112	A	441	ARG	1	0.723	0.851	49.671	-0.026	-0.026	0.000	0.000	0.000	0.000
113	A	442	ARG	1	0.866	0.943	56.343	-0.022	-0.022	0.000	0.000	0.000	0.000
114	A	443	ASP	-1	-0.805	-0.898	55.275	0.036	0.036	0.000	0.000	0.000	0.000
115	A	444	LEU	0	-0.003	-0.003	55.035	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	445	ARG	1	0.754	0.845	50.915	-0.039	-0.039	0.000	0.000	0.000	0.000
117	A	446	ASN	0	0.006	0.003	53.710	0.004	0.004	0.000	0.000	0.000	0.000
118	A	447	GLU	-1	-0.810	-0.880	56.553	0.028	0.028	0.000	0.000	0.000	0.000
119	A	448	LEU	0	-0.013	0.016	56.076	0.002	0.002	0.000	0.000	0.000	0.000
120	A	449	ILE	0	-0.034	-0.029	52.130	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	450	ILE	0	0.036	0.023	51.628	0.003	0.003	0.000	0.000	0.000	0.000
122	A	451	THR	0	-0.056	-0.057	47.175	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	452	ILE	0	0.028	0.008	49.701	0.001	0.001	0.000	0.000	0.000	0.000
124	A	453	ASP	-1	-0.725	-0.826	44.793	0.041	0.041	0.000	0.000	0.000	0.000
125	A	454	PRO	0	0.016	-0.018	43.841	0.001	0.001	0.000	0.000	0.000	0.000
126	A	455	GLU	-1	-0.825	-0.894	42.534	0.060	0.060	0.000	0.000	0.000	0.000
127	A	456	THR	0	0.009	0.008	39.077	0.004	0.004	0.000	0.000	0.000	0.000
128	A	457	ALA	0	-0.006	0.010	37.978	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	458	ARG	1	0.827	0.885	32.985	-0.042	-0.042	0.000	0.000	0.000	0.000
130	A	459	ASP	-1	-0.861	-0.904	37.683	0.032	0.032	0.000	0.000	0.000	0.000
131	A	460	LEU	0	0.019	0.014	40.587	0.002	0.002	0.000	0.000	0.000	0.000
132	A	461	ASP	-1	-0.809	-0.919	43.227	0.025	0.025	0.000	0.000	0.000	0.000
133	A	462	ASP	-1	-0.896	-0.950	45.382	0.024	0.024	0.000	0.000	0.000	0.000
134	A	463	ALA	0	0.054	0.025	48.718	0.003	0.003	0.000	0.000	0.000	0.000
135	A	464	VAL	0	-0.017	-0.012	51.244	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	465	SER	0	0.011	-0.022	55.002	0.002	0.002	0.000	0.000	0.000	0.000
137	A	466	CYS	0	0.001	-0.011	57.833	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	467	ARG	1	0.819	0.911	61.525	-0.025	-0.025	0.000	0.000	0.000	0.000
139	A	468	ALA	0	0.021	0.002	63.990	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	469	LEU	0	-0.055	-0.036	67.336	0.001	0.001	0.000	0.000	0.000	0.000
141	A	470	ASP	-1	-0.888	-0.935	70.201	0.022	0.022	0.000	0.000	0.000	0.000
142	A	471	ASN	0	-0.046	-0.024	73.402	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	472	GLY	0	0.023	0.017	73.180	0.001	0.001	0.000	0.000	0.000	0.000
144	A	473	THR	0	-0.087	-0.051	70.223	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	474	TYR	0	0.046	0.023	65.958	0.001	0.001	0.000	0.000	0.000	0.000
146	A	475	GLU	-1	-0.825	-0.884	63.106	0.020	0.020	0.000	0.000	0.000	0.000
147	A	476	VAL	0	0.022	0.010	61.152	0.001	0.001	0.000	0.000	0.000	0.000
148	A	477	GLY	0	0.002	-0.014	58.997	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	478	VAL	0	-0.001	0.018	54.296	0.001	0.001	0.000	0.000	0.000	0.000
150	A	479	HIS	0	-0.036	-0.011	52.307	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	480	ILE	0	-0.014	0.012	48.835	0.001	0.001	0.000	0.000	0.000	0.000
152	A	481	ALA	0	0.065	0.035	44.963	0.000	0.000	0.000	0.000	0.000	0.000
153	A	482	ASP	-1	-0.796	-0.874	47.056	0.017	0.017	0.000	0.000	0.000	0.000
154	A	483	VAL	0	0.067	0.019	42.639	0.000	0.000	0.000	0.000	0.000	0.000
155	A	484	THR	0	-0.035	-0.009	44.321	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	485	HIS	0	-0.053	-0.017	45.881	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	486	PHE	0	0.000	-0.010	40.953	0.001	0.001	0.000	0.000	0.000	0.000
158	A	487	VAL	0	0.053	0.034	40.619	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	488	LYS	1	0.885	0.947	42.743	-0.013	-0.013	0.000	0.000	0.000	0.000
160	A	489	PRO	0	-0.025	-0.019	44.043	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	490	ASP	-1	-0.834	-0.913	44.772	-0.022	-0.022	0.000	0.000	0.000	0.000
162	A	491	SER	0	0.005	0.013	40.475	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	492	ALA	0	0.077	0.024	36.446	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	493	LEU	0	0.003	0.000	36.343	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	494	ASP	-1	-0.748	-0.834	38.087	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	495	LYS	1	0.829	0.910	39.755	0.025	0.025	0.000	0.000	0.000	0.000
167	A	496	GLU	-1	-0.739	-0.866	34.152	-0.033	-0.033	0.000	0.000	0.000	0.000
168	A	497	ALA	0	-0.025	-0.006	37.757	0.001	0.001	0.000	0.000	0.000	0.000
169	A	498	ALA	0	-0.019	-0.017	39.907	0.000	0.000	0.000	0.000	0.000	0.000
170	A	499	SER	0	-0.077	-0.031	37.134	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	500	ARG	1	0.828	0.895	31.412	0.014	0.014	0.000	0.000	0.000	0.000
172	A	501	ALA	0	-0.014	-0.010	39.181	0.001	0.001	0.000	0.000	0.000	0.000
173	A	502	THR	0	-0.017	-0.043	41.200	0.003	0.003	0.000	0.000	0.000	0.000
174	A	503	THR	0	-0.039	-0.008	37.403	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	504	VAL	0	0.006	0.026	36.954	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	505	TYR	0	-0.043	-0.047	36.990	0.002	0.002	0.000	0.000	0.000	0.000
177	A	506	LEU	0	0.020	0.002	33.816	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	507	VAL	0	0.021	0.016	36.727	0.005	0.005	0.000	0.000	0.000	0.000
179	A	508	GLN	0	0.005	-0.012	30.660	0.006	0.006	0.000	0.000	0.000	0.000
180	A	509	LYS	1	0.769	0.873	28.512	0.007	0.007	0.000	0.000	0.000	0.000
181	A	510	ALA	0	0.040	0.017	32.914	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	511	ILE	0	-0.026	-0.005	31.238	0.003	0.003	0.000	0.000	0.000	0.000
183	A	512	PRO	0	-0.065	-0.023	32.407	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	513	MET	0	0.016	0.012	35.106	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	514	LEU	0	-0.002	-0.006	36.510	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	515	PRO	0	0.057	0.021	32.356	0.004	0.004	0.000	0.000	0.000	0.000
187	A	516	PRO	0	0.004	-0.016	29.771	0.001	0.001	0.000	0.000	0.000	0.000
188	A	517	LEU	0	0.027	0.043	33.087	0.003	0.003	0.000	0.000	0.000	0.000
189	A	518	LEU	0	0.030	0.013	34.786	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	519	CYS	0	-0.031	-0.017	35.796	0.001	0.001	0.000	0.000	0.000	0.000
191	A	520	GLU	-1	-0.756	-0.829	32.445	0.076	0.076	0.000	0.000	0.000	0.000
192	A	521	ARG	1	0.922	0.957	34.676	-0.077	-0.077	0.000	0.000	0.000	0.000
193	A	522	LEU	0	0.009	0.018	37.925	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	523	CYS	0	-0.131	-0.058	40.345	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	524	SER	0	0.041	0.037	39.532	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	525	LEU	0	-0.049	-0.018	41.661	0.003	0.003	0.000	0.000	0.000	0.000
197	A	526	ASN	0	0.022	-0.002	40.167	0.001	0.001	0.000	0.000	0.000	0.000
198	A	527	PRO	0	0.050	0.018	43.498	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	528	ASN	0	-0.017	-0.010	44.595	0.001	0.001	0.000	0.000	0.000	0.000
200	A	529	VAL	0	-0.016	-0.001	41.786	0.002	0.002	0.000	0.000	0.000	0.000
201	A	530	GLU	-1	-0.797	-0.878	45.095	0.043	0.043	0.000	0.000	0.000	0.000
202	A	531	ARG	1	0.832	0.901	40.443	-0.055	-0.055	0.000	0.000	0.000	0.000
203	A	532	LEU	0	-0.003	0.007	45.951	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	533	ALA	0	0.002	-0.009	47.491	0.000	0.000	0.000	0.000	0.000	0.000
205	A	534	PHE	0	-0.018	-0.019	50.118	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	535	SER	0	-0.027	0.000	52.702	0.001	0.001	0.000	0.000	0.000	0.000
207	A	536	VAL	0	-0.038	-0.018	55.578	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	537	PHE	0	0.022	0.012	58.809	0.001	0.001	0.000	0.000	0.000	0.000
209	A	538	TRP	0	-0.019	-0.022	58.796	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	539	LYS	1	0.868	0.938	64.965	-0.017	-0.017	0.000	0.000	0.000	0.000
211	A	540	LEU	0	0.015	0.017	64.683	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	541	ASP	-1	-0.726	-0.877	68.767	0.015	0.015	0.000	0.000	0.000	0.000
213	A	542	SER	0	0.031	0.016	69.906	0.000	0.000	0.000	0.000	0.000	0.000
214	A	543	ASN	0	-0.026	-0.019	71.599	0.000	0.000	0.000	0.000	0.000	0.000
215	A	544	GLY	0	0.011	0.018	68.650	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	545	LYS	1	0.777	0.867	69.358	-0.013	-0.013	0.000	0.000	0.000	0.000
217	A	546	GLU	-1	-0.767	-0.860	67.396	0.012	0.012	0.000	0.000	0.000	0.000
218	A	547	ILE	0	0.005	0.006	70.401	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	548	GLY	0	0.017	0.000	71.329	0.000	0.000	0.000	0.000	0.000	0.000
220	A	549	LYS	1	0.905	0.959	68.883	-0.012	-0.012	0.000	0.000	0.000	0.000
221	A	550	ARG	1	0.797	0.858	63.937	-0.009	-0.009	0.000	0.000	0.000	0.000
222	A	551	TRP	0	-0.059	-0.022	58.041	0.000	0.000	0.000	0.000	0.000	0.000
223	A	552	PHE	0	0.032	0.007	59.273	0.000	0.000	0.000	0.000	0.000	0.000
224	A	553	GLY	0	0.025	0.009	57.582	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	554	LYS	1	0.785	0.901	50.303	-0.015	-0.015	0.000	0.000	0.000	0.000
226	A	555	THR	0	0.021	0.002	53.207	0.000	0.000	0.000	0.000	0.000	0.000
227	A	556	VAL	0	0.020	0.012	49.470	0.000	0.000	0.000	0.000	0.000	0.000
228	A	557	ILE	0	0.021	0.009	49.053	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	558	LYS	1	0.845	0.902	48.410	-0.046	-0.046	0.000	0.000	0.000	0.000
230	A	559	THR	0	-0.006	0.030	47.636	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	560	CYS	0	-0.032	-0.008	49.086	0.003	0.003	0.000	0.000	0.000	0.000
232	A	561	ALA	0	0.060	0.015	49.047	0.003	0.003	0.000	0.000	0.000	0.000
233	A	562	ARG	1	0.795	0.889	40.982	-0.056	-0.056	0.000	0.000	0.000	0.000
234	A	563	LEU	0	-0.016	0.004	47.574	0.003	0.003	0.000	0.000	0.000	0.000
235	A	564	ALA	0	0.053	0.026	46.836	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	565	TYR	0	0.000	-0.027	48.196	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	566	SER	0	0.057	0.019	49.311	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	567	GLU	-1	-0.789	-0.860	48.460	0.053	0.053	0.000	0.000	0.000	0.000
239	A	568	ALA	0	0.010	-0.008	52.067	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	569	GLN	0	-0.041	-0.035	54.193	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	570	GLY	0	0.045	0.018	55.122	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	571	VAL	0	-0.007	-0.005	55.973	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	572	ILE	0	-0.072	-0.044	57.882	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	573	GLU	-1	-0.924	-0.948	58.631	0.030	0.030	0.000	0.000	0.000	0.000
245	A	574	GLY	0	-0.040	-0.006	61.360	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	575	LYS	1	0.748	0.867	55.383	-0.042	-0.042	0.000	0.000	0.000	0.000
247	A	576	SER	0	-0.018	-0.027	58.615	0.000	0.000	0.000	0.000	0.000	0.000
248	A	577	TRP	0	-0.010	-0.052	51.803	0.000	0.000	0.000	0.000	0.000	0.000
249	A	578	ASP	-1	-0.976	-0.994	54.107	0.056	0.056	0.000	0.000	0.000	0.000
250	A	579	ASP	-1	-0.753	-0.840	53.333	0.044	0.044	0.000	0.000	0.000	0.000
251	A	580	ALA	0	-0.043	-0.012	54.322	0.000	0.000	0.000	0.000	0.000	0.000
252	A	581	VAL	0	-0.008	-0.012	50.067	0.000	0.000	0.000	0.000	0.000	0.000
253	A	582	GLY	0	0.057	0.059	49.751	0.000	0.000	0.000	0.000	0.000	0.000
254	A	583	LYS	1	0.707	0.826	45.376	-0.053	-0.053	0.000	0.000	0.000	0.000
255	A	584	PRO	0	-0.013	0.000	47.124	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	585	ILE	0	0.003	0.009	49.933	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	586	GLY	0	-0.012	0.006	50.620	0.002	0.002	0.000	0.000	0.000	0.000
258	A	587	GLY	0	-0.049	-0.036	51.541	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	588	THR	0	-0.005	-0.020	54.163	0.001	0.001	0.000	0.000	0.000	0.000
260	A	589	HIS	0	-0.053	-0.017	55.270	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	590	THR	0	0.005	-0.030	56.766	0.002	0.002	0.000	0.000	0.000	0.000
262	A	591	PRO	0	0.062	0.001	56.141	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	592	LYS	1	0.864	0.944	58.080	-0.036	-0.036	0.000	0.000	0.000	0.000
264	A	593	ASP	-1	-0.784	-0.867	60.091	0.035	0.035	0.000	0.000	0.000	0.000
265	A	594	VAL	0	0.020	0.015	54.902	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	595	GLU	-1	-0.797	-0.881	58.345	0.037	0.037	0.000	0.000	0.000	0.000
267	A	596	THR	0	-0.006	-0.002	60.060	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	597	SER	0	-0.040	-0.018	59.720	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	598	ILE	0	0.031	0.016	55.400	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	599	LEU	0	0.008	0.008	59.507	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	600	THR	0	-0.058	-0.041	62.803	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	601	LEU	0	-0.028	-0.015	58.024	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	602	CYS	0	0.011	0.025	60.856	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	603	GLU	-1	-0.765	-0.862	62.177	0.018	0.018	0.000	0.000	0.000	0.000
275	A	604	ILE	0	-0.013	-0.010	64.734	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	605	SER	0	-0.051	-0.034	61.582	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	606	ARG	1	0.898	0.926	63.059	-0.023	-0.023	0.000	0.000	0.000	0.000
278	A	607	LYS	1	0.783	0.895	65.872	-0.019	-0.019	0.000	0.000	0.000	0.000
279	A	608	LEU	0	-0.015	-0.007	63.601	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	609	ARG	1	0.881	0.947	59.708	-0.016	-0.016	0.000	0.000	0.000	0.000
281	A	610	LYS	1	0.885	0.943	65.335	-0.012	-0.012	0.000	0.000	0.000	0.000
282	A	611	ASP	-1	-0.844	-0.918	68.620	0.009	0.009	0.000	0.000	0.000	0.000
283	A	612	ARG	1	0.721	0.803	60.855	-0.012	-0.012	0.000	0.000	0.000	0.000
284	A	613	PHE	0	0.036	0.007	63.922	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	614	ALA	0	-0.041	-0.010	68.495	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	615	LYS	1	0.789	0.883	69.253	-0.008	-0.008	0.000	0.000	0.000	0.000
287	A	616	GLY	0	0.011	0.005	69.894	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	617	ALA	0	-0.054	-0.009	64.304	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	618	VAL	0	-0.055	-0.036	63.532	0.000	0.000	0.000	0.000	0.000	0.000
290	A	619	GLU	-1	-0.778	-0.835	59.793	0.011	0.011	0.000	0.000	0.000	0.000
291	A	620	ILE	0	-0.043	-0.021	58.983	0.000	0.000	0.000	0.000	0.000	0.000
292	A	621	ASN	0	-0.004	-0.008	54.381	0.000	0.000	0.000	0.000	0.000	0.000
293	A	622	SER	0	-0.033	-0.031	51.704	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	623	THR	0	-0.043	-0.012	51.409	0.001	0.001	0.000	0.000	0.000	0.000
295	A	624	GLU	-1	-0.820	-0.885	45.692	0.009	0.009	0.000	0.000	0.000	0.000
296	A	625	LEU	0	-0.031	-0.014	44.257	0.002	0.002	0.000	0.000	0.000	0.000
297	A	626	LYS	1	0.805	0.898	43.428	-0.039	-0.039	0.000	0.000	0.000	0.000
298	A	627	PHE	0	0.030	-0.011	39.391	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	628	GLN	0	-0.041	-0.019	36.665	0.001	0.001	0.000	0.000	0.000	0.000
300	A	629	LEU	0	-0.037	-0.009	33.516	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	630	ASP	-1	-0.785	-0.898	31.726	0.076	0.076	0.000	0.000	0.000	0.000
302	A	631	GLU	-1	-0.918	-0.965	28.116	0.131	0.131	0.000	0.000	0.000	0.000
303	A	632	TYR	0	-0.052	-0.012	25.603	0.005	0.005	0.000	0.000	0.000	0.000
304	A	633	GLY	0	-0.026	-0.007	28.107	-0.006	-0.006	0.000	0.000	0.000	0.000
305	A	634	MET	0	-0.019	-0.005	30.885	-0.011	-0.011	0.000	0.000	0.000	0.000
306	A	635	PRO	0	-0.011	-0.001	33.332	0.006	0.006	0.000	0.000	0.000	0.000
307	A	636	ASN	0	-0.062	-0.029	36.609	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	637	LYS	1	0.907	0.939	38.398	-0.048	-0.048	0.000	0.000	0.000	0.000
309	A	638	CYS	0	-0.003	0.015	41.175	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	639	GLU	-1	-0.819	-0.885	43.791	0.038	0.038	0.000	0.000	0.000	0.000
311	A	640	VAL	0	0.051	0.026	46.878	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	641	TYR	0	-0.085	-0.044	47.387	0.004	0.004	0.000	0.000	0.000	0.000
313	A	642	GLU	-1	-0.880	-0.938	49.390	0.018	0.018	0.000	0.000	0.000	0.000
314	A	643	GLN	0	-0.047	-0.028	52.222	0.004	0.004	0.000	0.000	0.000	0.000
315	A	644	THR	0	-0.017	-0.023	53.696	0.001	0.001	0.000	0.000	0.000	0.000
316	A	645	ASP	-1	-0.781	-0.897	56.106	0.020	0.020	0.000	0.000	0.000	0.000
317	A	646	ALA	0	0.006	0.002	54.262	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	647	ASN	0	-0.030	0.016	50.978	0.001	0.001	0.000	0.000	0.000	0.000
319	A	648	HIS	0	0.030	0.004	54.418	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	649	LEU	0	-0.025	-0.003	56.398	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	650	ILE	0	0.009	0.006	51.952	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	651	GLU	-1	-0.824	-0.914	53.429	0.017	0.017	0.000	0.000	0.000	0.000
323	A	652	GLU	-1	-0.795	-0.868	55.910	0.011	0.011	0.000	0.000	0.000	0.000
324	A	653	PHE	0	0.006	-0.010	57.705	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	654	MET	0	0.016	0.013	52.430	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	655	LEU	0	-0.025	-0.009	55.840	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	656	LEU	0	-0.001	0.005	58.362	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	657	ALA	0	0.027	0.015	56.294	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	658	ASN	0	-0.003	-0.027	53.624	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	659	ARG	1	0.795	0.891	57.259	-0.011	-0.011	0.000	0.000	0.000	0.000
331	A	660	SER	0	-0.005	-0.013	61.014	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	661	VAL	0	0.012	-0.001	56.346	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	662	ALA	0	0.011	0.022	59.374	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	663	GLU	-1	-0.810	-0.861	60.538	0.006	0.006	0.000	0.000	0.000	0.000
335	A	664	HIS	0	0.013	0.021	61.322	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	665	ILE	0	0.036	0.017	57.623	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	666	SER	0	-0.034	-0.037	61.398	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	667	LYS	1	0.802	0.892	63.639	-0.003	-0.003	0.000	0.000	0.000	0.000
339	A	668	ASN	0	-0.047	-0.002	63.561	0.000	0.000	0.000	0.000	0.000	0.000
340	A	669	PHE	0	-0.018	-0.017	58.987	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	670	SER	0	0.062	0.031	62.357	0.000	0.000	0.000	0.000	0.000	0.000
342	A	671	ASN	0	0.004	0.033	63.554	0.000	0.000	0.000	0.000	0.000	0.000
343	A	672	ASN	0	-0.028	-0.046	58.617	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	673	SER	0	0.018	0.009	57.807	0.001	0.001	0.000	0.000	0.000	0.000
345	A	674	LEU	0	0.005	0.014	51.584	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	675	LEU	0	-0.033	-0.008	56.175	0.002	0.002	0.000	0.000	0.000	0.000
347	A	676	ARG	1	0.845	0.924	52.725	0.001	0.001	0.000	0.000	0.000	0.000
348	A	677	ARG	1	0.776	0.873	57.150	0.009	0.009	0.000	0.000	0.000	0.000
349	A	678	HIS	0	-0.054	-0.037	58.471	0.000	0.000	0.000	0.000	0.000	0.000
350	A	679	ALA	0	0.064	0.045	60.688	0.001	0.001	0.000	0.000	0.000	0.000
351	A	680	SER	0	0.042	0.003	62.801	0.001	0.001	0.000	0.000	0.000	0.000
352	A	681	PRO	0	-0.028	0.000	63.195	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	682	LYS	1	0.931	0.962	58.985	0.011	0.011	0.000	0.000	0.000	0.000
354	A	683	GLU	-1	-0.811	-0.923	64.904	-0.008	-0.008	0.000	0.000	0.000	0.000
355	A	684	LYS	1	0.899	0.949	61.248	0.017	0.017	0.000	0.000	0.000	0.000
356	A	685	GLN	0	-0.039	-0.017	58.146	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	686	ILE	0	0.037	0.039	63.138	0.001	0.001	0.000	0.000	0.000	0.000
358	A	687	ASN	0	-0.040	-0.026	66.276	0.001	0.001	0.000	0.000	0.000	0.000
359	A	688	GLU	-1	-0.837	-0.928	64.451	-0.008	-0.008	0.000	0.000	0.000	0.000
360	A	689	PHE	0	0.007	0.020	62.534	0.000	0.000	0.000	0.000	0.000	0.000
361	A	690	CYS	0	-0.015	-0.017	65.071	0.001	0.001	0.000	0.000	0.000	0.000
362	A	691	HIS	0	-0.032	-0.001	68.030	0.001	0.001	0.000	0.000	0.000	0.000
363	A	692	PHE	0	0.028	0.010	62.038	0.000	0.000	0.000	0.000	0.000	0.000
364	A	693	LEU	0	0.029	0.032	65.111	0.001	0.001	0.000	0.000	0.000	0.000
365	A	694	LYS	1	0.854	0.912	68.013	0.002	0.002	0.000	0.000	0.000	0.000
366	A	695	SER	0	-0.119	-0.080	67.664	0.000	0.000	0.000	0.000	0.000	0.000
367	A	696	MET	0	-0.031	-0.011	65.943	0.000	0.000	0.000	0.000	0.000	0.000
368	A	697	ASN	0	-0.071	-0.033	69.495	0.000	0.000	0.000	0.000	0.000	0.000
369	A	698	PHE	0	0.011	0.003	70.266	0.001	0.001	0.000	0.000	0.000	0.000
370	A	699	ASP	-1	-0.804	-0.872	71.865	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	700	PHE	0	0.005	-0.005	66.828	0.001	0.001	0.000	0.000	0.000	0.000
372	A	701	ASP	-1	-0.794	-0.890	71.844	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	702	ALA	0	0.007	-0.011	68.757	0.001	0.001	0.000	0.000	0.000	0.000
374	A	703	SER	0	-0.063	-0.041	70.644	0.000	0.000	0.000	0.000	0.000	0.000
375	A	704	SER	0	-0.010	-0.006	71.520	0.000	0.000	0.000	0.000	0.000	0.000
376	A	705	SER	0	0.000	-0.003	67.019	0.000	0.000	0.000	0.000	0.000	0.000
377	A	706	ALA	0	0.056	0.020	68.728	0.001	0.001	0.000	0.000	0.000	0.000
378	A	707	ALA	0	-0.035	0.005	71.111	0.001	0.001	0.000	0.000	0.000	0.000
379	A	708	PHE	0	0.063	0.030	63.559	0.000	0.000	0.000	0.000	0.000	0.000
380	A	709	ASN	0	0.006	-0.011	66.672	0.001	0.001	0.000	0.000	0.000	0.000
381	A	710	ALA	0	0.007	0.006	67.913	0.001	0.001	0.000	0.000	0.000	0.000
382	A	711	SER	0	-0.026	-0.022	69.756	0.000	0.000	0.000	0.000	0.000	0.000
383	A	712	MET	0	0.023	0.027	62.790	0.000	0.000	0.000	0.000	0.000	0.000
384	A	713	VAL	0	-0.055	-0.014	67.109	0.001	0.001	0.000	0.000	0.000	0.000
385	A	714	ARG	1	0.845	0.927	68.912	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	715	LEU	0	-0.032	-0.005	65.236	0.000	0.000	0.000	0.000	0.000	0.000
387	A	716	ARG	1	0.844	0.890	62.730	-0.008	-0.008	0.000	0.000	0.000	0.000
388	A	717	SER	0	-0.049	-0.010	66.958	0.001	0.001	0.000	0.000	0.000	0.000
389	A	718	THR	0	-0.073	-0.042	69.470	0.000	0.000	0.000	0.000	0.000	0.000
390	A	719	PHE	0	-0.023	-0.008	66.063	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	720	ASN	0	0.002	0.000	63.633	0.001	0.001	0.000	0.000	0.000	0.000
392	A	721	GLU	-1	-0.804	-0.905	61.039	0.013	0.013	0.000	0.000	0.000	0.000
393	A	722	GLU	-1	-0.819	-0.892	58.351	0.013	0.013	0.000	0.000	0.000	0.000
394	A	723	LEU	0	-0.039	-0.014	58.776	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	724	VAL	0	0.026	0.014	61.045	-0.001	-0.001	0.000	0.000	0.000	0.000
396	A	725	GLU	-1	-0.797	-0.894	56.010	0.011	0.011	0.000	0.000	0.000	0.000
397	A	726	LEU	0	-0.042	-0.006	56.751	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	727	PHE	0	0.025	-0.016	58.071	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	728	GLU	-1	-0.769	-0.877	58.727	0.007	0.007	0.000	0.000	0.000	0.000
400	A	729	ASN	0	0.067	0.039	53.002	0.000	0.000	0.000	0.000	0.000	0.000
401	A	730	MET	0	-0.067	-0.032	56.300	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	731	ALA	0	0.039	0.017	58.513	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	732	VAL	0	-0.019	-0.020	54.480	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	733	ARG	1	0.770	0.877	49.864	0.001	0.001	0.000	0.000	0.000	0.000
405	A	734	SER	0	-0.016	-0.001	56.651	-0.002	-0.002	0.000	0.000	0.000	0.000
406	A	735	LEU	0	-0.032	-0.004	59.365	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	736	ASN	0	-0.012	0.006	58.756	-0.002	-0.002	0.000	0.000	0.000	0.000
408	A	737	ARG	1	0.865	0.921	50.875	0.013	0.013	0.000	0.000	0.000	0.000
409	A	738	ALA	0	0.004	0.002	55.445	0.000	0.000	0.000	0.000	0.000	0.000
410	A	739	GLU	-1	-0.885	-0.929	54.269	-0.011	-0.011	0.000	0.000	0.000	0.000
411	A	740	TYR	0	-0.044	-0.041	49.731	0.001	0.001	0.000	0.000	0.000	0.000
412	A	741	PHE	0	0.020	0.006	54.611	-0.002	-0.002	0.000	0.000	0.000	0.000
413	A	742	CYS	0	-0.001	0.011	57.061	0.002	0.002	0.000	0.000	0.000	0.000
414	A	743	THR	0	0.001	-0.032	58.405	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	744	GLY	0	0.053	0.015	61.461	0.000	0.000	0.000	0.000	0.000	0.000
416	A	745	ASP	-1	-0.888	-0.901	58.840	-0.015	-0.015	0.000	0.000	0.000	0.000
417	A	746	PHE	0	0.010	0.012	60.538	0.000	0.000	0.000	0.000	0.000	0.000
418	A	747	GLY	0	-0.028	0.002	65.297	0.000	0.000	0.000	0.000	0.000	0.000
419	A	748	GLU	-1	-0.821	-0.890	67.619	-0.003	-0.003	0.000	0.000	0.000	0.000
420	A	749	LYS	1	0.911	0.944	67.682	-0.001	-0.001	0.000	0.000	0.000	0.000
421	A	750	THR	0	-0.048	-0.050	67.725	0.001	0.001	0.000	0.000	0.000	0.000
422	A	751	ASP	-1	-0.853	-0.917	65.435	-0.008	-0.008	0.000	0.000	0.000	0.000
423	A	752	TRP	0	-0.077	-0.049	63.392	0.000	0.000	0.000	0.000	0.000	0.000
424	A	753	HIS	0	-0.043	-0.013	63.436	0.001	0.001	0.000	0.000	0.000	0.000
425	A	754	HIS	0	0.017	-0.006	57.707	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	755	TYR	0	0.071	0.026	63.004	0.001	0.001	0.000	0.000	0.000	0.000
427	A	756	ALA	0	0.075	0.030	60.528	0.001	0.001	0.000	0.000	0.000	0.000
428	A	757	LEU	0	0.002	0.009	58.506	0.001	0.001	0.000	0.000	0.000	0.000
429	A	758	SER	0	-0.034	-0.006	62.894	0.001	0.001	0.000	0.000	0.000	0.000
430	A	759	PHE	0	-0.024	-0.012	60.732	0.000	0.000	0.000	0.000	0.000	0.000
431	A	760	ASN	0	0.036	0.008	65.235	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	761	HIS	0	0.046	0.010	63.534	0.000	0.000	0.000	0.000	0.000	0.000
433	A	762	TYR	0	0.058	0.024	55.832	0.001	0.001	0.000	0.000	0.000	0.000
434	A	763	THR	0	-0.006	-0.017	55.552	-0.002	-0.002	0.000	0.000	0.000	0.000
435	A	764	HIS	0	-0.033	0.011	51.172	0.000	0.000	0.000	0.000	0.000	0.000
436	A	765	PHE	0	0.030	0.004	52.104	-0.001	-0.001	0.000	0.000	0.000	0.000
437	A	766	THR	0	0.056	0.018	51.144	0.000	0.000	0.000	0.000	0.000	0.000
438	A	767	SER	0	-0.007	0.007	46.329	0.002	0.002	0.000	0.000	0.000	0.000
439	A	768	PRO	0	0.009	0.006	45.687	-0.002	-0.002	0.000	0.000	0.000	0.000
440	A	769	ILE	0	-0.010	-0.017	39.863	-0.001	-0.001	0.000	0.000	0.000	0.000
441	A	770	ARG	1	0.833	0.897	40.598	-0.024	-0.024	0.000	0.000	0.000	0.000
442	A	771	ARG	1	0.906	0.970	42.382	-0.013	-0.013	0.000	0.000	0.000	0.000
443	A	772	TYR	0	0.012	-0.020	43.294	0.001	0.001	0.000	0.000	0.000	0.000
444	A	773	PRO	0	0.003	-0.017	45.466	0.000	0.000	0.000	0.000	0.000	0.000
445	A	774	ASP	-1	-0.709	-0.856	47.948	0.008	0.008	0.000	0.000	0.000	0.000
446	A	775	ILE	0	-0.005	0.006	43.314	0.002	0.002	0.000	0.000	0.000	0.000
447	A	776	ILE	0	-0.004	-0.002	47.920	0.000	0.000	0.000	0.000	0.000	0.000
448	A	777	VAL	0	-0.011	-0.004	50.635	0.000	0.000	0.000	0.000	0.000	0.000
449	A	778	HIS	1	0.864	0.938	49.997	-0.013	-0.013	0.000	0.000	0.000	0.000
450	A	779	ARG	1	0.781	0.863	45.172	0.002	0.002	0.000	0.000	0.000	0.000
451	A	780	LEU	0	-0.018	0.000	52.568	0.000	0.000	0.000	0.000	0.000	0.000
452	A	781	LEU	0	0.044	0.015	55.579	0.000	0.000	0.000	0.000	0.000	0.000
453	A	782	GLU	-1	-0.814	-0.907	51.768	0.010	0.010	0.000	0.000	0.000	0.000
454	A	783	ARG	1	0.850	0.939	53.264	0.002	0.002	0.000	0.000	0.000	0.000
455	A	784	SER	0	-0.002	0.009	57.998	-0.001	-0.001	0.000	0.000	0.000	0.000
456	A	785	LEU	0	-0.006	0.005	58.264	0.001	0.001	0.000	0.000	0.000	0.000
457	A	786	LYS	1	0.794	0.873	54.710	-0.007	-0.007	0.000	0.000	0.000	0.000
458	A	787	ASN	0	-0.031	0.000	60.356	-0.001	-0.001	0.000	0.000	0.000	0.000
459	A	788	THR	0	-0.004	0.000	58.222	-0.001	-0.001	0.000	0.000	0.000	0.000
460	A	789	SER	0	0.035	0.011	59.139	0.000	0.000	0.000	0.000	0.000	0.000
461	A	790	PRO	0	0.051	0.018	58.457	0.001	0.001	0.000	0.000	0.000	0.000
462	A	791	GLY	0	-0.055	-0.030	54.798	0.001	0.001	0.000	0.000	0.000	0.000
463	A	792	ILE	0	0.012	0.027	51.461	-0.001	-0.001	0.000	0.000	0.000	0.000
464	A	793	ASP	-1	-0.783	-0.872	54.590	-0.016	-0.016	0.000	0.000	0.000	0.000
465	A	794	LYS	1	0.887	0.904	56.165	0.014	0.014	0.000	0.000	0.000	0.000
466	A	795	LYS	1	0.977	1.018	53.760	0.024	0.024	0.000	0.000	0.000	0.000
467	A	796	ASN	0	0.008	-0.038	50.982	-0.002	-0.002	0.000	0.000	0.000	0.000
468	A	797	CYS	0	-0.029	0.003	51.895	0.001	0.001	0.000	0.000	0.000	0.000
469	A	798	SER	0	-0.026	-0.053	53.625	0.000	0.000	0.000	0.000	0.000	0.000
470	A	799	LEU	0	-0.058	-0.025	49.873	-0.001	-0.001	0.000	0.000	0.000	0.000
471	A	800	VAL	0	0.021	0.017	48.179	-0.001	-0.001	0.000	0.000	0.000	0.000
472	A	801	ALA	0	0.018	0.014	49.509	0.000	0.000	0.000	0.000	0.000	0.000
473	A	802	ALA	0	-0.013	-0.008	51.321	0.000	0.000	0.000	0.000	0.000	0.000
474	A	803	HIS	0	-0.010	0.004	42.288	-0.003	-0.003	0.000	0.000	0.000	0.000
475	A	804	CYS	0	-0.018	-0.016	46.480	0.000	0.000	0.000	0.000	0.000	0.000
476	A	805	ASN	0	-0.030	-0.017	47.590	0.003	0.003	0.000	0.000	0.000	0.000
477	A	806	GLU	-1	-0.798	-0.871	45.127	-0.027	-0.027	0.000	0.000	0.000	0.000
478	A	807	LYS	1	0.887	0.941	39.624	0.030	0.030	0.000	0.000	0.000	0.000
479	A	808	LYS	1	0.877	0.936	43.282	0.007	0.007	0.000	0.000	0.000	0.000
480	A	809	GLU	-1	-0.785	-0.859	45.689	-0.008	-0.008	0.000	0.000	0.000	0.000
481	A	810	LYS	1	0.858	0.932	41.469	0.030	0.030	0.000	0.000	0.000	0.000
482	A	811	SER	0	0.047	0.013	40.987	0.001	0.001	0.000	0.000	0.000	0.000
483	A	812	THR	0	-0.032	-0.030	42.056	0.003	0.003	0.000	0.000	0.000	0.000
484	A	813	THR	0	-0.015	-0.010	43.054	0.002	0.002	0.000	0.000	0.000	0.000
485	A	814	VAL	0	0.009	-0.002	38.266	0.000	0.000	0.000	0.000	0.000	0.000
486	A	815	GLN	0	-0.074	-0.038	39.822	0.001	0.001	0.000	0.000	0.000	0.000
487	A	816	GLU	-1	-0.784	-0.869	41.620	0.002	0.002	0.000	0.000	0.000	0.000
488	A	817	ASP	-1	-0.787	-0.891	39.510	-0.016	-0.016	0.000	0.000	0.000	0.000
489	A	818	SER	0	0.010	0.011	36.630	0.003	0.003	0.000	0.000	0.000	0.000
490	A	819	GLN	0	0.004	-0.016	38.922	0.004	0.004	0.000	0.000	0.000	0.000
491	A	820	GLN	0	-0.020	-0.021	41.634	0.002	0.002	0.000	0.000	0.000	0.000
492	A	821	LEU	0	-0.009	0.009	34.647	0.001	0.001	0.000	0.000	0.000	0.000
493	A	822	PHE	0	0.027	-0.012	33.127	0.002	0.002	0.000	0.000	0.000	0.000
494	A	823	LEU	0	0.033	0.026	38.710	0.004	0.004	0.000	0.000	0.000	0.000
495	A	824	SER	0	-0.034	-0.030	39.857	0.001	0.001	0.000	0.000	0.000	0.000
496	A	825	VAL	0	0.019	0.019	34.914	0.001	0.001	0.000	0.000	0.000	0.000
497	A	826	TYR	0	-0.014	-0.004	37.930	0.004	0.004	0.000	0.000	0.000	0.000
498	A	827	ILE	0	-0.005	0.001	40.108	0.003	0.003	0.000	0.000	0.000	0.000
499	A	828	ALA	0	0.036	0.034	38.167	0.002	0.002	0.000	0.000	0.000	0.000
500	A	829	GLU	-1	-0.796	-0.876	34.918	0.023	0.023	0.000	0.000	0.000	0.000
501	A	830	TYR	0	0.009	0.018	37.872	0.007	0.007	0.000	0.000	0.000	0.000
502	A	831	CYS	0	-0.075	-0.042	41.301	0.002	0.002	0.000	0.000	0.000	0.000
503	A	832	LYS	1	0.823	0.897	33.454	-0.015	-0.015	0.000	0.000	0.000	0.000
504	A	833	LYS	1	0.897	0.956	35.963	-0.043	-0.043	0.000	0.000	0.000	0.000
505	A	834	HIS	1	0.795	0.892	39.463	-0.032	-0.032	0.000	0.000	0.000	0.000
506	A	835	ASP	-1	-0.733	-0.843	42.516	0.018	0.018	0.000	0.000	0.000	0.000
507	A	836	LYS	1	0.747	0.849	44.344	-0.016	-0.016	0.000	0.000	0.000	0.000
508	A	837	LYS	1	0.934	0.970	45.185	-0.004	-0.004	0.000	0.000	0.000	0.000
509	A	838	SER	0	0.052	0.030	45.413	0.003	0.003	0.000	0.000	0.000	0.000
510	A	839	MET	0	-0.069	-0.028	47.451	-0.001	-0.001	0.000	0.000	0.000	0.000
511	A	840	PRO	0	0.064	0.071	50.356	0.002	0.002	0.000	0.000	0.000	0.000
512	A	841	VAL	0	-0.036	-0.051	52.813	-0.002	-0.002	0.000	0.000	0.000	0.000
513	A	842	GLN	0	-0.004	-0.007	55.127	0.000	0.000	0.000	0.000	0.000	0.000
514	A	843	ALA	0	-0.020	0.016	56.049	-0.001	-0.001	0.000	0.000	0.000	0.000
515	A	844	PHE	0	0.011	0.003	57.459	0.000	0.000	0.000	0.000	0.000	0.000
516	A	845	ALA	0	0.002	0.007	59.786	-0.001	-0.001	0.000	0.000	0.000	0.000
517	A	846	THR	0	-0.033	-0.028	60.619	0.000	0.000	0.000	0.000	0.000	0.000
518	A	847	ARG	1	0.919	0.967	60.946	0.004	0.004	0.000	0.000	0.000	0.000
519	A	848	ILE	0	-0.020	-0.013	63.718	0.000	0.000	0.000	0.000	0.000	0.000
520	A	849	SER	0	0.035	0.017	62.043	-0.001	-0.001	0.000	0.000	0.000	0.000
521	A	850	GLY	0	-0.024	0.006	62.525	0.000	0.000	0.000	0.000	0.000	0.000
522	A	851	ASN	0	-0.053	-0.026	61.167	0.000	0.000	0.000	0.000	0.000	0.000
523	A	852	SER	0	0.016	-0.022	58.445	-0.001	-0.001	0.000	0.000	0.000	0.000
524	A	853	ILE	0	-0.039	-0.002	59.392	0.000	0.000	0.000	0.000	0.000	0.000
525	A	854	ASP	-1	-0.819	-0.903	56.904	-0.009	-0.009	0.000	0.000	0.000	0.000
526	A	855	VAL	0	-0.007	-0.018	55.239	0.001	0.001	0.000	0.000	0.000	0.000
527	A	856	TYR	0	0.032	0.015	54.014	-0.001	-0.001	0.000	0.000	0.000	0.000
528	A	857	ILE	0	0.017	0.009	51.265	0.000	0.000	0.000	0.000	0.000	0.000
529	A	858	SER	0	0.036	0.019	53.392	0.000	0.000	0.000	0.000	0.000	0.000
530	A	859	GLU	-1	-0.882	-0.935	50.517	0.019	0.019	0.000	0.000	0.000	0.000
531	A	860	TYR	0	-0.055	-0.064	46.907	0.000	0.000	0.000	0.000	0.000	0.000
532	A	861	GLY	0	0.062	0.035	48.996	-0.001	-0.001	0.000	0.000	0.000	0.000
533	A	862	ILE	0	-0.022	-0.003	46.876	-0.001	-0.001	0.000	0.000	0.000	0.000
534	A	863	SER	0	-0.011	-0.013	51.134	0.001	0.001	0.000	0.000	0.000	0.000
535	A	864	ASN	0	-0.003	-0.010	49.010	-0.001	-0.001	0.000	0.000	0.000	0.000
536	A	865	ARG	1	0.860	0.908	52.755	0.013	0.013	0.000	0.000	0.000	0.000
537	A	866	VAL	0	-0.028	-0.005	53.875	0.000	0.000	0.000	0.000	0.000	0.000
538	A	867	ASP	-1	-0.795	-0.846	55.201	-0.013	-0.013	0.000	0.000	0.000	0.000
539	A	896	LYS	1	0.960	0.962	66.247	-0.002	-0.002	0.000	0.000	0.000	0.000
540	A	897	THR	0	-0.027	-0.021	67.676	-0.001	-0.001	0.000	0.000	0.000	0.000
541	A	898	ILE	0	-0.009	0.006	63.911	0.001	0.001	0.000	0.000	0.000	0.000
542	A	899	ALA	0	-0.024	-0.002	67.190	-0.001	-0.001	0.000	0.000	0.000	0.000
543	A	900	LEU	0	0.007	-0.006	65.842	0.000	0.000	0.000	0.000	0.000	0.000
544	A	901	THR	0	-0.061	-0.045	65.335	0.001	0.001	0.000	0.000	0.000	0.000
545	A	902	ASP	-1	-0.824	-0.884	65.563	0.004	0.004	0.000	0.000	0.000	0.000
546	A	903	ARG	1	0.802	0.868	60.459	-0.012	-0.012	0.000	0.000	0.000	0.000
547	A	904	PHE	0	-0.050	-0.022	58.898	0.000	0.000	0.000	0.000	0.000	0.000
548	A	905	GLN	0	0.007	0.018	56.683	0.001	0.001	0.000	0.000	0.000	0.000
549	A	906	VAL	0	-0.014	-0.016	53.006	-0.002	-0.002	0.000	0.000	0.000	0.000
550	A	907	TYR	0	-0.031	-0.054	50.794	0.001	0.001	0.000	0.000	0.000	0.000
551	A	908	LEU	0	-0.002	0.001	47.293	0.001	0.001	0.000	0.000	0.000	0.000
552	A	909	TYR	0	0.019	0.006	41.401	0.002	0.002	0.000	0.000	0.000	0.000
553	A	910	SER	0	-0.052	-0.047	41.189	-0.001	-0.001	0.000	0.000	0.000	0.000
554	A	911	ASP	-1	-0.893	-0.940	38.048	-0.017	-0.017	0.000	0.000	0.000	0.000
555	A	912	TYR	0	-0.090	-0.078	32.928	-0.001	-0.001	0.000	0.000	0.000	0.000
556	A	913	SER	0	0.008	0.005	32.056	0.001	0.001	0.000	0.000	0.000	0.000
557	A	914	ARG	1	0.837	0.903	24.573	0.084	0.084	0.000	0.000	0.000	0.000
558	A	915	THR	0	-0.052	-0.046	31.978	-0.002	-0.002	0.000	0.000	0.000	0.000
559	A	916	PHE	0	-0.028	0.004	34.754	0.000	0.000	0.000	0.000	0.000	0.000
560	A	917	PHE	0	0.022	0.015	36.880	0.003	0.003	0.000	0.000	0.000	0.000
561	A	918	SER	0	-0.033	-0.011	39.447	-0.001	-0.001	0.000	0.000	0.000	0.000
562	A	919	ILE	0	0.058	0.028	42.751	0.003	0.003	0.000	0.000	0.000	0.000
563	A	920	ARG	1	0.788	0.882	45.546	0.009	0.009	0.000	0.000	0.000	0.000
564	A	921	CYS	0	-0.032	0.003	48.561	0.002	0.002	0.000	0.000	0.000	0.000
565	A	922	SER	0	0.021	-0.012	51.449	-0.002	-0.002	0.000	0.000	0.000	0.000
566	A	923	LEU	0	0.049	0.038	54.121	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:330:SER)