FMO DATABASE

FMODB ID: 8992Y

Calculation Name: 4A2P-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4A2P

Chain ID: A

ChEMBL ID:

UniProt ID: D3TI84

Base Structure: X-ray

Registration Date: 2023-09-21

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	490
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9033110.8706
FMO2-HF: Nuclear repulsion	8833764.083526
FMO2-HF: Total energy	-199346.787074
FMO2-MP2: Total energy	-199921.731071

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:246:ALA)

Summations of interaction energy for fragment #1(A:246:ALA)

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.
-4.491	-0.19	3.779	-2.862	-5.216	-0.011

Interaction energy analysis for fragmet #1(A:246:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.012 / 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	248	SER	0	0.051	0.001	3.888	-1.537	-0.307	-0.009	-0.608	-0.614	0.003
4	A	249	TYR	0	-0.018	-0.038	6.415	0.252	0.252	0.000	0.000	0.000	0.000
5	A	250	GLN	0	-0.064	-0.029	2.986	-0.490	0.564	0.226	-0.496	-0.783	-0.004
6	A	251	ILE	0	0.060	0.028	2.594	-0.340	0.235	0.726	-0.285	-1.015	-0.002
7	A	252	GLU	-1	-0.746	-0.844	4.966	-0.148	-0.108	-0.001	-0.005	-0.034	0.000
8	A	253	LEU	0	-0.032	-0.024	8.349	0.104	0.104	0.000	0.000	0.000	0.000
9	A	254	ALA	0	0.055	0.032	6.695	0.078	0.078	0.000	0.000	0.000	0.000
10	A	255	GLN	0	-0.014	0.001	8.000	0.086	0.086	0.000	0.000	0.000	0.000
11	A	256	PRO	0	-0.012	-0.007	10.883	0.023	0.023	0.000	0.000	0.000	0.000
12	A	257	ALA	0	0.028	0.011	12.185	0.017	0.017	0.000	0.000	0.000	0.000
13	A	258	ILE	0	-0.001	0.001	7.237	0.014	0.014	0.000	0.000	0.000	0.000
14	A	259	ASN	0	-0.090	-0.042	11.901	0.010	0.010	0.000	0.000	0.000	0.000
15	A	260	GLY	0	0.015	0.009	15.144	0.017	0.017	0.000	0.000	0.000	0.000
16	A	261	LYS	1	0.806	0.899	17.081	0.126	0.126	0.000	0.000	0.000	0.000
17	A	262	ASN	0	0.035	0.025	17.226	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	263	ALA	0	-0.029	-0.014	15.210	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	264	LEU	0	0.010	0.003	17.225	0.020	0.020	0.000	0.000	0.000	0.000
20	A	265	ILE	0	0.014	0.010	11.557	-0.012	-0.012	0.000	0.000	0.000	0.000
21	A	266	CYS	0	-0.071	-0.017	14.452	0.032	0.032	0.000	0.000	0.000	0.000
22	A	267	ALA	0	0.063	0.013	11.884	-0.022	-0.022	0.000	0.000	0.000	0.000
23	A	268	PRO	0	0.027	0.026	13.532	0.027	0.027	0.000	0.000	0.000	0.000
24	A	269	THR	0	0.017	-0.003	13.726	0.041	0.041	0.000	0.000	0.000	0.000
25	A	270	GLY	0	0.033	0.022	13.002	-0.014	-0.014	0.000	0.000	0.000	0.000
26	A	271	SER	0	-0.032	-0.023	10.061	0.124	0.124	0.000	0.000	0.000	0.000
27	A	272	GLY	0	0.026	0.023	7.617	0.073	0.073	0.000	0.000	0.000	0.000
28	A	273	LYS	1	0.818	0.885	7.859	-0.160	-0.160	0.000	0.000	0.000	0.000
29	A	274	THR	0	0.031	-0.006	10.070	-0.034	-0.034	0.000	0.000	0.000	0.000
30	A	275	PHE	0	0.030	0.039	2.431	-1.104	-0.116	2.791	-1.352	-2.426	-0.008
31	A	276	VAL	0	0.034	0.011	6.412	-0.103	-0.103	0.000	0.000	0.000	0.000
32	A	277	SER	0	-0.037	-0.031	7.384	-0.114	-0.114	0.000	0.000	0.000	0.000
33	A	278	ILE	0	0.033	0.020	6.111	-0.049	-0.049	0.000	0.000	0.000	0.000
34	A	279	LEU	0	0.031	0.029	3.300	-0.521	-0.107	0.046	-0.116	-0.344	0.000
35	A	280	ILE	0	-0.014	0.000	6.843	-0.094	-0.094	0.000	0.000	0.000	0.000
36	A	281	CYS	0	-0.065	-0.015	10.249	-0.016	-0.016	0.000	0.000	0.000	0.000
37	A	282	GLU	-1	-0.843	-0.920	6.354	-0.340	-0.340	0.000	0.000	0.000	0.000
38	A	283	HIS	0	-0.037	-0.028	6.311	-0.087	-0.087	0.000	0.000	0.000	0.000
39	A	284	HIS	0	-0.009	0.006	11.176	0.016	0.016	0.000	0.000	0.000	0.000
40	A	285	PHE	0	-0.037	-0.039	13.843	0.009	0.009	0.000	0.000	0.000	0.000
41	A	286	GLN	0	-0.062	-0.024	12.891	0.014	0.014	0.000	0.000	0.000	0.000
42	A	287	ASN	0	-0.023	0.001	13.251	0.003	0.003	0.000	0.000	0.000	0.000
43	A	288	MET	0	0.006	0.008	16.862	0.012	0.012	0.000	0.000	0.000	0.000
44	A	289	PRO	0	-0.027	0.007	19.696	0.006	0.006	0.000	0.000	0.000	0.000
45	A	290	ALA	0	0.009	-0.014	23.222	0.008	0.008	0.000	0.000	0.000	0.000
46	A	291	GLY	0	0.015	0.003	25.803	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	292	ARG	1	0.838	0.924	23.525	0.069	0.069	0.000	0.000	0.000	0.000
48	A	293	LYS	1	0.940	0.950	23.359	0.018	0.018	0.000	0.000	0.000	0.000
49	A	294	ALA	0	-0.003	0.008	19.287	0.002	0.002	0.000	0.000	0.000	0.000
50	A	295	LYS	1	0.794	0.877	21.183	0.006	0.006	0.000	0.000	0.000	0.000
51	A	296	VAL	0	0.011	0.011	15.903	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	297	VAL	0	0.010	0.011	19.219	0.010	0.010	0.000	0.000	0.000	0.000
53	A	298	PHE	0	-0.001	-0.010	14.163	0.004	0.004	0.000	0.000	0.000	0.000
54	A	299	LEU	0	0.011	0.014	19.078	0.006	0.006	0.000	0.000	0.000	0.000
55	A	300	ALA	0	0.022	-0.001	19.875	0.011	0.011	0.000	0.000	0.000	0.000
56	A	301	THR	0	-0.001	-0.006	21.495	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	302	LYS	1	0.870	0.937	21.204	-0.142	-0.142	0.000	0.000	0.000	0.000
58	A	303	VAL	0	0.099	0.051	23.660	0.012	0.012	0.000	0.000	0.000	0.000
59	A	304	PRO	0	0.018	0.007	24.016	0.005	0.005	0.000	0.000	0.000	0.000
60	A	305	VAL	0	0.007	-0.001	18.472	0.014	0.014	0.000	0.000	0.000	0.000
61	A	306	TYR	0	-0.011	-0.009	19.596	0.021	0.021	0.000	0.000	0.000	0.000
62	A	307	GLU	-1	-0.774	-0.869	20.815	0.134	0.134	0.000	0.000	0.000	0.000
63	A	308	GLN	0	-0.042	-0.022	17.321	0.003	0.003	0.000	0.000	0.000	0.000
64	A	309	GLN	0	0.024	0.018	14.459	0.057	0.057	0.000	0.000	0.000	0.000
65	A	310	LYS	1	0.842	0.915	16.560	-0.122	-0.122	0.000	0.000	0.000	0.000
66	A	311	ASN	0	0.007	-0.005	18.466	-0.018	-0.018	0.000	0.000	0.000	0.000
67	A	312	VAL	0	-0.031	-0.009	11.993	0.012	0.012	0.000	0.000	0.000	0.000
68	A	313	PHE	0	0.021	-0.002	13.420	0.005	0.005	0.000	0.000	0.000	0.000
69	A	314	LYS	1	0.803	0.907	15.115	-0.104	-0.104	0.000	0.000	0.000	0.000
70	A	315	HIS	0	-0.010	0.006	12.788	0.005	0.005	0.000	0.000	0.000	0.000
71	A	316	HIS	0	-0.051	-0.029	7.335	0.124	0.124	0.000	0.000	0.000	0.000
72	A	317	PHE	0	0.027	0.001	10.777	-0.037	-0.037	0.000	0.000	0.000	0.000
73	A	318	GLU	-1	-0.762	-0.869	14.698	0.050	0.050	0.000	0.000	0.000	0.000
74	A	319	ARG	1	0.790	0.888	12.243	-0.182	-0.182	0.000	0.000	0.000	0.000
75	A	320	GLN	0	-0.047	-0.032	10.863	0.003	0.003	0.000	0.000	0.000	0.000
76	A	321	GLY	0	-0.009	0.008	16.210	-0.017	-0.017	0.000	0.000	0.000	0.000
77	A	322	TYR	0	-0.034	-0.004	14.772	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	323	SER	0	0.010	0.014	19.325	0.017	0.017	0.000	0.000	0.000	0.000
79	A	324	VAL	0	-0.015	-0.025	17.408	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	325	GLN	0	0.068	0.036	20.575	0.021	0.021	0.000	0.000	0.000	0.000
81	A	326	GLY	0	0.021	-0.009	22.332	0.005	0.005	0.000	0.000	0.000	0.000
82	A	327	ILE	0	-0.040	-0.003	23.993	0.000	0.000	0.000	0.000	0.000	0.000
83	A	328	SER	0	0.018	-0.016	26.711	0.004	0.004	0.000	0.000	0.000	0.000
84	A	329	GLY	0	0.020	-0.001	28.922	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	330	GLU	-1	-0.924	-0.959	30.854	0.078	0.078	0.000	0.000	0.000	0.000
86	A	331	ASN	0	-0.088	-0.039	29.269	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	332	PHE	0	0.064	0.009	32.126	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	333	SER	0	-0.051	-0.018	33.135	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	334	ASN	0	-0.005	-0.009	34.051	0.000	0.000	0.000	0.000	0.000	0.000
90	A	335	VAL	0	-0.015	0.001	34.002	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	336	SER	0	0.018	0.001	34.081	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	337	VAL	0	0.006	-0.009	30.193	0.001	0.001	0.000	0.000	0.000	0.000
93	A	338	GLU	-1	-0.773	-0.856	30.692	0.013	0.013	0.000	0.000	0.000	0.000
94	A	339	LYS	1	0.818	0.910	31.732	-0.013	-0.013	0.000	0.000	0.000	0.000
95	A	340	VAL	0	0.021	0.008	26.952	0.000	0.000	0.000	0.000	0.000	0.000
96	A	341	ILE	0	-0.037	-0.015	26.754	0.001	0.001	0.000	0.000	0.000	0.000
97	A	342	GLU	-1	-0.888	-0.930	26.962	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	343	ASP	-1	-0.890	-0.944	27.992	0.013	0.013	0.000	0.000	0.000	0.000
99	A	344	SER	0	-0.081	-0.045	22.831	0.003	0.003	0.000	0.000	0.000	0.000
100	A	345	ASP	-1	-0.816	-0.885	19.879	-0.015	-0.015	0.000	0.000	0.000	0.000
101	A	346	ILE	0	-0.033	-0.017	15.310	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	347	ILE	0	0.017	0.019	19.647	0.007	0.007	0.000	0.000	0.000	0.000
103	A	348	VAL	0	-0.019	0.000	18.571	0.001	0.001	0.000	0.000	0.000	0.000
104	A	349	VAL	0	0.007	-0.006	21.246	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	350	THR	0	0.019	0.013	23.706	0.007	0.007	0.000	0.000	0.000	0.000
106	A	351	PRO	0	-0.010	-0.005	24.900	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	352	GLN	0	0.054	0.014	27.159	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	353	ILE	0	-0.024	0.015	28.329	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	354	LEU	0	0.034	0.023	25.994	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	355	VAL	0	-0.010	0.000	30.169	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	356	ASN	0	0.031	0.010	32.630	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	357	SER	0	0.007	0.001	32.455	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	358	PHE	0	-0.033	-0.029	29.642	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	359	GLU	-1	-1.011	-1.002	35.159	0.017	0.017	0.000	0.000	0.000	0.000
115	A	360	ASP	-1	-0.869	-0.919	37.930	0.019	0.019	0.000	0.000	0.000	0.000
116	A	361	GLY	0	0.000	0.006	38.276	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	362	THR	0	-0.086	-0.065	36.109	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	363	LEU	0	-0.017	0.004	30.088	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	364	THR	0	0.009	-0.016	34.761	0.000	0.000	0.000	0.000	0.000	0.000
120	A	365	SER	0	-0.023	-0.024	31.783	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	366	LEU	0	0.012	0.016	27.191	0.002	0.002	0.000	0.000	0.000	0.000
122	A	367	SER	0	-0.008	-0.011	27.118	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	368	ILE	0	0.002	0.025	26.832	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	369	PHE	0	-0.022	-0.009	22.864	0.000	0.000	0.000	0.000	0.000	0.000
125	A	370	THR	0	0.008	-0.017	19.769	0.000	0.000	0.000	0.000	0.000	0.000
126	A	371	LEU	0	-0.030	-0.003	14.670	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	372	MET	0	-0.017	0.001	19.384	0.010	0.010	0.000	0.000	0.000	0.000
128	A	373	ILE	0	0.000	0.002	14.113	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	374	PHE	0	0.034	0.013	18.055	0.010	0.010	0.000	0.000	0.000	0.000
130	A	375	ASP	-1	-0.760	-0.876	16.461	0.185	0.185	0.000	0.000	0.000	0.000
131	A	376	GLU	-1	-0.902	-0.941	18.249	0.132	0.132	0.000	0.000	0.000	0.000
132	A	377	CYS	0	0.030	0.041	19.830	-0.009	-0.009	0.000	0.000	0.000	0.000
133	A	378	HIS	0	0.063	0.066	21.471	-0.011	-0.011	0.000	0.000	0.000	0.000
134	A	379	ASN	0	-0.086	-0.043	23.720	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	380	THR	0	-0.024	-0.023	24.615	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	381	THR	0	0.019	-0.005	27.287	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	382	GLY	0	0.003	0.011	30.858	0.004	0.004	0.000	0.000	0.000	0.000
138	A	383	ASN	0	0.033	0.012	34.009	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	384	HIS	0	0.009	0.020	25.850	0.002	0.002	0.000	0.000	0.000	0.000
140	A	385	PRO	0	0.041	0.006	29.080	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	386	TYR	0	-0.045	-0.052	21.670	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	387	ASN	0	0.038	0.001	27.491	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	388	VAL	0	-0.003	0.034	30.072	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	389	LEU	0	-0.017	-0.011	26.901	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	390	MET	0	-0.006	0.002	24.520	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	391	THR	0	-0.037	-0.024	28.881	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	392	ARG	1	0.920	0.962	32.001	-0.011	-0.011	0.000	0.000	0.000	0.000
148	A	393	TYR	0	-0.032	-0.040	25.240	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	394	LEU	0	0.001	-0.003	29.526	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	395	GLU	-1	-0.864	-0.921	31.844	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	396	GLN	0	-0.014	-0.020	31.563	0.002	0.002	0.000	0.000	0.000	0.000
152	A	397	LYS	1	0.824	0.913	28.289	0.029	0.029	0.000	0.000	0.000	0.000
153	A	398	PHE	0	-0.025	-0.017	31.942	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	399	ASN	0	-0.047	-0.021	35.401	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	400	SER	0	-0.075	-0.027	34.212	0.000	0.000	0.000	0.000	0.000	0.000
156	A	401	ALA	0	0.037	0.020	33.219	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	402	SER	0	-0.031	-0.026	31.505	0.000	0.000	0.000	0.000	0.000	0.000
158	A	403	GLN	0	-0.019	-0.031	25.611	-0.008	-0.008	0.000	0.000	0.000	0.000
159	A	404	LEU	0	0.002	0.016	26.274	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	405	PRO	0	-0.031	0.001	22.331	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	406	GLN	0	0.010	-0.002	15.336	0.004	0.004	0.000	0.000	0.000	0.000
162	A	407	ILE	0	-0.024	-0.015	19.920	0.012	0.012	0.000	0.000	0.000	0.000
163	A	408	LEU	0	0.026	0.007	12.489	-0.011	-0.011	0.000	0.000	0.000	0.000
164	A	409	GLY	0	0.017	0.002	17.025	0.020	0.020	0.000	0.000	0.000	0.000
165	A	410	LEU	0	0.015	0.003	12.691	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	411	THR	0	-0.011	-0.035	15.957	0.020	0.020	0.000	0.000	0.000	0.000
167	A	412	ALA	0	0.017	0.016	16.441	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	413	SER	0	-0.018	-0.038	17.820	-0.012	-0.012	0.000	0.000	0.000	0.000
169	A	414	VAL	0	0.069	0.025	20.784	0.002	0.002	0.000	0.000	0.000	0.000
170	A	415	GLY	0	0.014	0.016	22.848	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	416	VAL	0	0.013	-0.011	25.986	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	417	GLY	0	0.021	0.019	29.303	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	418	ASN	0	-0.065	-0.041	31.852	0.005	0.005	0.000	0.000	0.000	0.000
174	A	419	ALA	0	-0.007	0.015	32.782	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	420	LYS	1	0.956	0.980	34.825	0.000	0.000	0.000	0.000	0.000	0.000
176	A	421	ASN	0	-0.039	-0.036	35.266	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	422	ILE	0	0.091	0.046	29.813	0.001	0.001	0.000	0.000	0.000	0.000
178	A	423	GLU	-1	-0.774	-0.864	31.393	-0.023	-0.023	0.000	0.000	0.000	0.000
179	A	424	GLU	-1	-0.802	-0.904	33.245	0.001	0.001	0.000	0.000	0.000	0.000
180	A	425	THR	0	-0.036	-0.027	28.200	0.003	0.003	0.000	0.000	0.000	0.000
181	A	426	ILE	0	0.000	-0.005	28.276	0.000	0.000	0.000	0.000	0.000	0.000
182	A	427	GLU	-1	-0.786	-0.869	29.296	-0.018	-0.018	0.000	0.000	0.000	0.000
183	A	428	HIS	0	-0.039	-0.025	26.985	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	429	ILE	0	-0.010	-0.006	24.305	0.002	0.002	0.000	0.000	0.000	0.000
185	A	430	CYS	0	-0.024	-0.012	26.410	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	431	SER	0	0.029	0.021	28.351	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	432	LEU	0	-0.013	0.015	24.295	0.001	0.001	0.000	0.000	0.000	0.000
188	A	433	CYS	0	-0.055	-0.037	23.756	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	434	SER	0	-0.061	-0.033	25.208	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	435	TYR	0	0.009	-0.002	27.957	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	436	LEU	0	-0.023	-0.027	22.063	0.005	0.005	0.000	0.000	0.000	0.000
192	A	437	ASP	-1	-0.746	-0.832	23.712	-0.037	-0.037	0.000	0.000	0.000	0.000
193	A	438	ILE	0	-0.054	-0.010	19.841	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	439	GLN	0	0.025	0.009	20.965	-0.009	-0.009	0.000	0.000	0.000	0.000
195	A	440	ALA	0	0.010	0.002	17.767	-0.010	-0.010	0.000	0.000	0.000	0.000
196	A	441	ILE	0	0.022	0.011	18.299	0.010	0.010	0.000	0.000	0.000	0.000
197	A	442	SER	0	-0.034	-0.017	12.170	-0.024	-0.024	0.000	0.000	0.000	0.000
198	A	443	THR	0	0.011	0.009	14.344	0.024	0.024	0.000	0.000	0.000	0.000
199	A	444	VAL	0	-0.030	-0.007	11.140	-0.027	-0.027	0.000	0.000	0.000	0.000
200	A	445	ARG	1	0.814	0.901	13.453	0.167	0.167	0.000	0.000	0.000	0.000
201	A	446	GLU	-1	-0.884	-0.937	12.805	-0.245	-0.245	0.000	0.000	0.000	0.000
202	A	447	ASN	0	-0.046	-0.041	10.272	-0.065	-0.065	0.000	0.000	0.000	0.000
203	A	448	ILE	0	0.011	0.007	12.522	0.043	0.043	0.000	0.000	0.000	0.000
204	A	449	GLN	0	0.100	0.035	14.755	0.025	0.025	0.000	0.000	0.000	0.000
205	A	450	GLU	-1	-0.836	-0.895	7.754	-0.718	-0.718	0.000	0.000	0.000	0.000
206	A	451	LEU	0	0.011	0.001	10.907	0.110	0.110	0.000	0.000	0.000	0.000
207	A	452	GLN	0	-0.013	-0.020	11.844	0.061	0.061	0.000	0.000	0.000	0.000
208	A	453	ARG	1	0.884	0.940	12.781	0.056	0.056	0.000	0.000	0.000	0.000
209	A	454	PHE	0	-0.015	-0.014	7.764	0.168	0.168	0.000	0.000	0.000	0.000
210	A	455	MET	0	-0.068	-0.012	11.690	0.095	0.095	0.000	0.000	0.000	0.000
211	A	456	ASN	0	0.037	0.033	14.387	-0.021	-0.021	0.000	0.000	0.000	0.000
212	A	457	LYS	1	0.800	0.868	17.916	-0.091	-0.091	0.000	0.000	0.000	0.000
213	A	458	PRO	0	-0.002	0.014	19.736	-0.014	-0.014	0.000	0.000	0.000	0.000
214	A	459	GLU	-1	-0.837	-0.892	23.132	0.065	0.065	0.000	0.000	0.000	0.000
215	A	460	ILE	0	-0.034	-0.031	25.626	0.005	0.005	0.000	0.000	0.000	0.000
216	A	461	ASP	-1	-0.765	-0.873	28.930	0.052	0.052	0.000	0.000	0.000	0.000
217	A	462	VAL	0	-0.046	-0.030	32.321	0.004	0.004	0.000	0.000	0.000	0.000
218	A	463	ARG	1	0.821	0.911	34.804	-0.055	-0.055	0.000	0.000	0.000	0.000
219	A	464	LEU	0	0.008	0.011	38.322	0.001	0.001	0.000	0.000	0.000	0.000
220	A	465	VAL	0	-0.023	-0.010	41.229	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	466	LYS	1	0.954	0.971	43.978	-0.028	-0.028	0.000	0.000	0.000	0.000
222	A	467	ARG	1	0.957	0.974	45.758	-0.033	-0.033	0.000	0.000	0.000	0.000
223	A	468	ARG	1	0.843	0.907	48.844	-0.035	-0.035	0.000	0.000	0.000	0.000
224	A	469	ILE	0	-0.015	-0.007	52.572	0.000	0.000	0.000	0.000	0.000	0.000
225	A	470	HIS	0	0.034	0.019	55.178	0.000	0.000	0.000	0.000	0.000	0.000
226	A	471	ASN	0	0.028	-0.008	52.699	0.000	0.000	0.000	0.000	0.000	0.000
227	A	472	PRO	0	0.027	0.005	56.455	0.000	0.000	0.000	0.000	0.000	0.000
228	A	473	PHE	0	0.053	0.027	54.477	0.000	0.000	0.000	0.000	0.000	0.000
229	A	474	ALA	0	0.047	0.013	54.222	0.000	0.000	0.000	0.000	0.000	0.000
230	A	475	ALA	0	-0.016	0.010	56.157	0.000	0.000	0.000	0.000	0.000	0.000
231	A	476	ILE	0	0.034	0.012	59.209	0.000	0.000	0.000	0.000	0.000	0.000
232	A	477	ILE	0	0.019	0.011	55.711	0.000	0.000	0.000	0.000	0.000	0.000
233	A	478	SER	0	-0.002	-0.017	56.450	0.001	0.001	0.000	0.000	0.000	0.000
234	A	479	ASN	0	-0.066	-0.009	58.071	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	480	LEU	0	0.046	0.026	60.443	0.000	0.000	0.000	0.000	0.000	0.000
236	A	481	MET	0	-0.064	-0.006	53.093	0.000	0.000	0.000	0.000	0.000	0.000
237	A	482	SER	0	-0.009	-0.019	58.854	0.000	0.000	0.000	0.000	0.000	0.000
238	A	483	GLU	-1	-0.849	-0.931	60.925	0.022	0.022	0.000	0.000	0.000	0.000
239	A	484	THR	0	-0.018	-0.021	59.627	0.000	0.000	0.000	0.000	0.000	0.000
240	A	485	GLU	-1	-0.770	-0.870	56.608	0.029	0.029	0.000	0.000	0.000	0.000
241	A	486	ALA	0	-0.051	-0.014	60.661	0.000	0.000	0.000	0.000	0.000	0.000
242	A	487	LEU	0	0.015	0.023	64.256	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	488	MET	0	-0.001	-0.012	56.482	0.000	0.000	0.000	0.000	0.000	0.000
244	A	489	ARG	1	0.795	0.869	58.129	-0.026	-0.026	0.000	0.000	0.000	0.000
245	A	490	THR	0	-0.044	-0.015	63.326	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	491	ILE	0	-0.051	-0.019	64.318	0.000	0.000	0.000	0.000	0.000	0.000
247	A	492	TYR	0	-0.008	-0.004	58.982	0.000	0.000	0.000	0.000	0.000	0.000
248	A	493	SER	0	-0.016	0.004	61.514	0.001	0.001	0.000	0.000	0.000	0.000
249	A	503	LYS	1	0.972	0.970	52.536	-0.024	-0.024	0.000	0.000	0.000	0.000
250	A	504	ASP	-1	-0.926	-0.956	50.011	0.030	0.030	0.000	0.000	0.000	0.000
251	A	505	PHE	0	-0.007	0.002	50.243	0.002	0.002	0.000	0.000	0.000	0.000
252	A	506	GLY	0	0.043	0.026	49.683	0.000	0.000	0.000	0.000	0.000	0.000
253	A	507	THR	0	-0.057	-0.031	45.171	0.002	0.002	0.000	0.000	0.000	0.000
254	A	508	GLN	0	0.008	-0.017	38.489	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	509	ASN	0	0.022	-0.002	43.833	0.002	0.002	0.000	0.000	0.000	0.000
256	A	510	TYR	0	0.020	-0.013	45.495	0.000	0.000	0.000	0.000	0.000	0.000
257	A	511	GLU	-1	-0.779	-0.866	44.828	0.047	0.047	0.000	0.000	0.000	0.000
258	A	512	HIS	0	-0.013	-0.010	42.706	0.002	0.002	0.000	0.000	0.000	0.000
259	A	513	TRP	0	-0.002	0.002	45.365	0.000	0.000	0.000	0.000	0.000	0.000
260	A	514	ILE	0	0.040	0.038	48.867	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	515	VAL	0	-0.026	-0.008	44.481	0.000	0.000	0.000	0.000	0.000	0.000
262	A	516	VAL	0	-0.041	-0.030	46.231	0.000	0.000	0.000	0.000	0.000	0.000
263	A	517	THR	0	-0.008	-0.012	48.580	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	518	GLN	0	0.013	-0.003	50.486	0.001	0.001	0.000	0.000	0.000	0.000
265	A	519	ARG	1	0.880	0.946	43.207	-0.050	-0.050	0.000	0.000	0.000	0.000
266	A	520	LYS	1	0.965	0.980	50.869	-0.032	-0.032	0.000	0.000	0.000	0.000
267	A	521	CYS	0	-0.013	-0.008	53.946	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	522	ARG	1	0.946	0.971	48.498	-0.044	-0.044	0.000	0.000	0.000	0.000
269	A	523	LEU	0	-0.046	-0.001	53.725	0.000	0.000	0.000	0.000	0.000	0.000
270	A	524	LEU	0	-0.007	-0.022	55.711	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	525	GLN	0	-0.030	0.016	58.479	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	526	LEU	0	-0.044	-0.013	60.579	0.000	0.000	0.000	0.000	0.000	0.000
273	A	527	GLU	-1	-0.881	-0.943	63.901	0.020	0.020	0.000	0.000	0.000	0.000
274	A	528	ASP	-1	-0.851	-0.936	67.431	0.022	0.022	0.000	0.000	0.000	0.000
275	A	529	LYS	1	0.889	0.924	62.597	-0.025	-0.025	0.000	0.000	0.000	0.000
276	A	530	GLU	-1	-0.906	-0.934	66.030	0.022	0.022	0.000	0.000	0.000	0.000
277	A	531	GLU	-1	-0.871	-0.930	67.591	0.022	0.022	0.000	0.000	0.000	0.000
278	A	532	GLU	-1	-0.875	-0.940	61.475	0.028	0.028	0.000	0.000	0.000	0.000
279	A	533	SER	0	-0.006	-0.004	62.906	0.001	0.001	0.000	0.000	0.000	0.000
280	A	534	ARG	1	0.843	0.903	63.448	-0.021	-0.021	0.000	0.000	0.000	0.000
281	A	535	ILE	0	0.016	0.011	61.977	0.001	0.001	0.000	0.000	0.000	0.000
282	A	536	CYS	0	-0.039	-0.014	58.817	0.001	0.001	0.000	0.000	0.000	0.000
283	A	537	ARG	1	0.900	0.940	59.556	-0.029	-0.029	0.000	0.000	0.000	0.000
284	A	538	ALA	0	0.023	0.023	60.916	0.001	0.001	0.000	0.000	0.000	0.000
285	A	539	LEU	0	0.055	0.016	58.502	0.000	0.000	0.000	0.000	0.000	0.000
286	A	540	PHE	0	-0.041	-0.004	53.064	0.001	0.001	0.000	0.000	0.000	0.000
287	A	541	ILE	0	0.033	0.017	56.829	0.001	0.001	0.000	0.000	0.000	0.000
288	A	542	CYS	0	-0.030	-0.001	58.732	0.000	0.000	0.000	0.000	0.000	0.000
289	A	543	THR	0	-0.021	-0.033	53.628	0.001	0.001	0.000	0.000	0.000	0.000
290	A	544	GLU	-1	-0.806	-0.887	52.057	0.044	0.044	0.000	0.000	0.000	0.000
291	A	545	HIS	0	-0.014	-0.017	54.541	0.000	0.000	0.000	0.000	0.000	0.000
292	A	546	LEU	0	-0.030	-0.005	54.621	0.000	0.000	0.000	0.000	0.000	0.000
293	A	547	ARG	1	0.753	0.831	47.485	-0.045	-0.045	0.000	0.000	0.000	0.000
294	A	548	LYS	1	0.873	0.936	49.628	-0.044	-0.044	0.000	0.000	0.000	0.000
295	A	549	TYR	0	0.051	0.021	53.151	0.000	0.000	0.000	0.000	0.000	0.000
296	A	550	ASN	0	0.021	0.002	47.760	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	551	ASP	-1	-0.822	-0.896	47.489	0.049	0.049	0.000	0.000	0.000	0.000
298	A	552	ALA	0	0.016	0.007	49.223	0.001	0.001	0.000	0.000	0.000	0.000
299	A	553	LEU	0	-0.002	0.025	51.134	0.000	0.000	0.000	0.000	0.000	0.000
300	A	554	ILE	0	-0.001	0.006	44.763	0.000	0.000	0.000	0.000	0.000	0.000
301	A	555	ILE	0	-0.017	-0.014	47.117	0.001	0.001	0.000	0.000	0.000	0.000
302	A	556	SER	0	-0.024	-0.010	48.591	0.000	0.000	0.000	0.000	0.000	0.000
303	A	557	GLU	-1	-0.844	-0.906	47.509	0.034	0.034	0.000	0.000	0.000	0.000
304	A	558	ASP	-1	-0.818	-0.885	43.322	0.050	0.050	0.000	0.000	0.000	0.000
305	A	559	ALA	0	-0.006	0.008	45.844	0.002	0.002	0.000	0.000	0.000	0.000
306	A	560	ARG	1	0.789	0.843	48.151	-0.041	-0.041	0.000	0.000	0.000	0.000
307	A	561	ILE	0	0.004	-0.005	51.828	0.001	0.001	0.000	0.000	0.000	0.000
308	A	562	ILE	0	0.049	0.032	54.727	0.000	0.000	0.000	0.000	0.000	0.000
309	A	563	ASP	-1	-0.790	-0.881	50.510	0.043	0.043	0.000	0.000	0.000	0.000
310	A	564	ALA	0	-0.023	-0.010	52.257	0.001	0.001	0.000	0.000	0.000	0.000
311	A	565	LEU	0	0.030	0.016	53.237	0.000	0.000	0.000	0.000	0.000	0.000
312	A	566	SER	0	-0.045	-0.019	54.156	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	567	TYR	0	-0.056	-0.054	49.406	0.001	0.001	0.000	0.000	0.000	0.000
314	A	568	LEU	0	-0.005	-0.002	53.742	0.000	0.000	0.000	0.000	0.000	0.000
315	A	569	THR	0	-0.001	-0.007	56.598	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	570	GLU	-1	-0.829	-0.883	52.972	0.041	0.041	0.000	0.000	0.000	0.000
317	A	571	PHE	0	-0.005	0.003	54.934	0.000	0.000	0.000	0.000	0.000	0.000
318	A	572	PHE	0	0.047	0.002	56.671	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	573	THR	0	-0.055	-0.032	60.040	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	574	ASN	0	-0.043	-0.035	56.739	0.000	0.000	0.000	0.000	0.000	0.000
321	A	575	VAL	0	-0.017	-0.001	59.275	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	576	LYS	1	0.850	0.925	61.509	-0.029	-0.029	0.000	0.000	0.000	0.000
323	A	577	ASN	0	-0.095	-0.044	62.299	0.000	0.000	0.000	0.000	0.000	0.000
324	A	578	GLY	0	0.033	0.035	62.150	0.000	0.000	0.000	0.000	0.000	0.000
325	A	579	PRO	0	-0.061	-0.055	61.972	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	580	TYR	0	0.000	0.020	64.323	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	581	THR	0	0.039	-0.004	64.969	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	582	GLU	-1	-0.844	-0.923	67.410	0.023	0.023	0.000	0.000	0.000	0.000
329	A	583	LEU	0	-0.024	-0.006	63.312	0.000	0.000	0.000	0.000	0.000	0.000
330	A	584	GLU	-1	-0.819	-0.889	61.969	0.030	0.030	0.000	0.000	0.000	0.000
331	A	585	GLN	0	-0.044	-0.014	64.697	0.000	0.000	0.000	0.000	0.000	0.000
332	A	586	HIS	0	0.018	0.014	66.650	0.000	0.000	0.000	0.000	0.000	0.000
333	A	587	LEU	0	-0.016	-0.013	61.447	0.000	0.000	0.000	0.000	0.000	0.000
334	A	588	THR	0	-0.002	-0.010	64.094	0.001	0.001	0.000	0.000	0.000	0.000
335	A	589	ALA	0	-0.055	-0.025	65.022	0.000	0.000	0.000	0.000	0.000	0.000
336	A	590	LYS	1	0.798	0.894	65.609	-0.023	-0.023	0.000	0.000	0.000	0.000
337	A	591	PHE	0	0.025	0.015	60.121	0.000	0.000	0.000	0.000	0.000	0.000
338	A	592	GLN	0	0.048	0.007	64.334	0.000	0.000	0.000	0.000	0.000	0.000
339	A	593	GLU	-1	-0.871	-0.914	67.091	0.021	0.021	0.000	0.000	0.000	0.000
340	A	594	LYS	1	0.839	0.896	64.209	-0.023	-0.023	0.000	0.000	0.000	0.000
341	A	595	GLU	-1	-0.922	-0.952	63.243	0.027	0.027	0.000	0.000	0.000	0.000
342	A	596	PRO	0	0.028	0.001	64.672	0.000	0.000	0.000	0.000	0.000	0.000
343	A	597	GLU	-1	-0.869	-0.919	65.376	0.022	0.022	0.000	0.000	0.000	0.000
344	A	598	LEU	0	-0.017	-0.011	59.967	0.000	0.000	0.000	0.000	0.000	0.000
345	A	599	ILE	0	0.013	-0.006	61.540	0.001	0.001	0.000	0.000	0.000	0.000
346	A	600	ALA	0	-0.040	-0.007	63.408	0.000	0.000	0.000	0.000	0.000	0.000
347	A	601	LEU	0	0.002	-0.008	60.159	0.000	0.000	0.000	0.000	0.000	0.000
348	A	602	SER	0	-0.094	-0.055	58.767	0.001	0.001	0.000	0.000	0.000	0.000
349	A	603	LYS	1	0.934	0.956	59.344	-0.024	-0.024	0.000	0.000	0.000	0.000
350	A	604	ASP	-1	-0.867	-0.917	60.201	0.025	0.025	0.000	0.000	0.000	0.000
351	A	605	GLU	-1	-0.942	-0.960	58.420	0.026	0.026	0.000	0.000	0.000	0.000
352	A	606	THR	0	-0.032	-0.010	57.793	0.000	0.000	0.000	0.000	0.000	0.000
353	A	607	ASN	0	-0.089	-0.042	56.169	0.002	0.002	0.000	0.000	0.000	0.000
354	A	608	GLU	-1	-0.785	-0.903	52.963	0.036	0.036	0.000	0.000	0.000	0.000
355	A	609	ASN	0	-0.102	-0.068	48.469	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	610	PRO	0	0.032	0.009	49.106	0.002	0.002	0.000	0.000	0.000	0.000
357	A	611	LYS	1	0.723	0.847	43.248	-0.043	-0.043	0.000	0.000	0.000	0.000
358	A	612	LEU	0	0.009	-0.001	44.268	0.003	0.003	0.000	0.000	0.000	0.000
359	A	613	GLU	-1	-0.877	-0.933	45.641	0.034	0.034	0.000	0.000	0.000	0.000
360	A	614	GLU	-1	-0.801	-0.919	41.279	0.045	0.045	0.000	0.000	0.000	0.000
361	A	615	LEU	0	-0.059	-0.011	39.268	0.003	0.003	0.000	0.000	0.000	0.000
362	A	616	VAL	0	0.006	-0.008	41.451	0.003	0.003	0.000	0.000	0.000	0.000
363	A	617	CYS	0	0.003	0.004	43.542	0.000	0.000	0.000	0.000	0.000	0.000
364	A	618	ILE	0	-0.058	-0.031	37.334	0.002	0.002	0.000	0.000	0.000	0.000
365	A	619	LEU	0	-0.028	-0.024	38.051	0.003	0.003	0.000	0.000	0.000	0.000
366	A	620	ASP	-1	-0.801	-0.875	40.038	0.044	0.044	0.000	0.000	0.000	0.000
367	A	621	ASP	-1	-0.782	-0.886	40.336	0.041	0.041	0.000	0.000	0.000	0.000
368	A	622	ALA	0	-0.036	-0.011	35.872	0.001	0.001	0.000	0.000	0.000	0.000
369	A	623	TYR	0	-0.094	-0.054	35.905	0.004	0.004	0.000	0.000	0.000	0.000
370	A	624	ARG	1	0.759	0.866	39.042	-0.041	-0.041	0.000	0.000	0.000	0.000
371	A	625	TYR	0	-0.076	-0.060	36.277	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	626	ASN	0	-0.006	-0.005	31.769	0.001	0.001	0.000	0.000	0.000	0.000
373	A	627	PRO	0	0.069	0.051	35.863	0.004	0.004	0.000	0.000	0.000	0.000
374	A	628	GLN	0	-0.067	-0.023	32.859	0.005	0.005	0.000	0.000	0.000	0.000
375	A	629	THR	0	-0.004	-0.005	32.250	0.009	0.009	0.000	0.000	0.000	0.000
376	A	630	ARG	1	0.912	0.955	30.423	-0.119	-0.119	0.000	0.000	0.000	0.000
377	A	631	THR	0	0.045	0.010	31.243	0.008	0.008	0.000	0.000	0.000	0.000
378	A	632	LEU	0	-0.043	-0.013	29.072	0.000	0.000	0.000	0.000	0.000	0.000
379	A	633	LEU	0	0.034	0.019	32.702	0.001	0.001	0.000	0.000	0.000	0.000
380	A	634	PHE	0	-0.003	-0.012	29.747	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	635	ALA	0	0.042	0.017	35.158	-0.004	-0.004	0.000	0.000	0.000	0.000
382	A	636	LYS	1	0.877	0.913	37.731	-0.047	-0.047	0.000	0.000	0.000	0.000
383	A	637	THR	0	0.032	0.008	39.809	0.000	0.000	0.000	0.000	0.000	0.000
384	A	638	ARG	1	0.996	0.981	38.842	-0.072	-0.072	0.000	0.000	0.000	0.000
385	A	639	ALA	0	0.047	0.036	42.413	0.000	0.000	0.000	0.000	0.000	0.000
386	A	640	LEU	0	0.026	0.010	43.006	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	641	VAL	0	-0.034	-0.001	39.723	0.000	0.000	0.000	0.000	0.000	0.000
388	A	642	SER	0	-0.001	-0.004	42.433	0.001	0.001	0.000	0.000	0.000	0.000
389	A	643	ALA	0	0.014	0.019	45.880	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	644	LEU	0	0.035	0.009	41.530	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	645	LYS	1	0.779	0.859	43.659	-0.056	-0.056	0.000	0.000	0.000	0.000
392	A	646	LYS	1	0.852	0.930	45.077	-0.043	-0.043	0.000	0.000	0.000	0.000
393	A	647	CYS	0	-0.016	-0.003	46.428	-0.002	-0.002	0.000	0.000	0.000	0.000
394	A	648	MET	0	-0.057	-0.020	41.590	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	649	GLU	-1	-0.823	-0.902	46.068	0.054	0.054	0.000	0.000	0.000	0.000
396	A	650	GLU	-1	-0.804	-0.859	48.607	0.038	0.038	0.000	0.000	0.000	0.000
397	A	651	ASN	0	-0.018	-0.002	47.536	-0.003	-0.003	0.000	0.000	0.000	0.000
398	A	652	PRO	0	0.021	-0.002	50.024	0.001	0.001	0.000	0.000	0.000	0.000
399	A	653	ILE	0	-0.001	0.017	46.407	0.000	0.000	0.000	0.000	0.000	0.000
400	A	654	LEU	0	-0.046	-0.031	43.028	0.002	0.002	0.000	0.000	0.000	0.000
401	A	655	ASN	0	0.044	0.036	46.026	0.002	0.002	0.000	0.000	0.000	0.000
402	A	656	TYR	0	-0.028	-0.011	39.733	0.001	0.001	0.000	0.000	0.000	0.000
403	A	657	ILE	0	-0.054	-0.025	40.466	0.003	0.003	0.000	0.000	0.000	0.000
404	A	658	LYS	1	0.978	0.990	42.544	-0.054	-0.054	0.000	0.000	0.000	0.000
405	A	659	PRO	0	0.019	-0.002	40.614	0.004	0.004	0.000	0.000	0.000	0.000
406	A	660	GLY	0	-0.021	0.002	38.861	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	661	VAL	0	-0.063	-0.042	37.107	0.003	0.003	0.000	0.000	0.000	0.000
408	A	692	ASN	0	-0.005	-0.001	38.859	-0.004	-0.004	0.000	0.000	0.000	0.000
409	A	693	ARG	1	0.831	0.903	36.318	-0.062	-0.062	0.000	0.000	0.000	0.000
410	A	694	LEU	0	0.049	0.040	35.717	0.004	0.004	0.000	0.000	0.000	0.000
411	A	695	LEU	0	-0.025	-0.015	32.554	-0.002	-0.002	0.000	0.000	0.000	0.000
412	A	696	ILE	0	0.048	0.037	35.553	0.003	0.003	0.000	0.000	0.000	0.000
413	A	697	ALA	0	0.030	0.028	34.284	0.001	0.001	0.000	0.000	0.000	0.000
414	A	698	THR	0	0.040	0.011	35.778	-0.006	-0.006	0.000	0.000	0.000	0.000
415	A	699	SER	0	-0.076	-0.022	33.513	0.005	0.005	0.000	0.000	0.000	0.000
416	A	711	ASN	0	0.010	0.013	26.879	-0.004	-0.004	0.000	0.000	0.000	0.000
417	A	712	LEU	0	-0.008	-0.004	27.906	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	713	VAL	0	0.014	0.012	27.002	-0.002	-0.002	0.000	0.000	0.000	0.000
419	A	714	VAL	0	0.030	0.009	30.120	-0.005	-0.005	0.000	0.000	0.000	0.000
420	A	715	LEU	0	-0.030	-0.018	29.818	0.002	0.002	0.000	0.000	0.000	0.000
421	A	716	TYR	0	-0.005	-0.025	34.223	-0.004	-0.004	0.000	0.000	0.000	0.000
422	A	717	GLU	-1	-0.729	-0.840	38.008	0.046	0.046	0.000	0.000	0.000	0.000
423	A	718	TYR	0	0.002	0.006	31.075	0.001	0.001	0.000	0.000	0.000	0.000
424	A	719	SER	0	0.001	0.006	35.175	-0.002	-0.002	0.000	0.000	0.000	0.000
425	A	720	GLY	0	-0.003	-0.004	33.365	-0.002	-0.002	0.000	0.000	0.000	0.000
426	A	721	ASN	0	0.003	-0.012	28.373	0.006	0.006	0.000	0.000	0.000	0.000
427	A	722	VAL	0	0.087	0.038	28.416	0.009	0.009	0.000	0.000	0.000	0.000
428	A	723	THR	0	0.023	0.004	22.458	0.005	0.005	0.000	0.000	0.000	0.000
429	A	724	LYS	1	0.912	0.963	23.713	-0.087	-0.087	0.000	0.000	0.000	0.000
430	A	725	MET	0	0.007	0.010	24.937	0.012	0.012	0.000	0.000	0.000	0.000
431	A	726	ILE	0	-0.014	-0.005	22.586	0.005	0.005	0.000	0.000	0.000	0.000
432	A	727	GLN	0	-0.038	-0.008	19.527	0.007	0.007	0.000	0.000	0.000	0.000
433	A	728	VAL	0	-0.048	-0.010	22.271	0.014	0.014	0.000	0.000	0.000	0.000
434	A	737	SER	0	-0.009	-0.010	21.541	0.004	0.004	0.000	0.000	0.000	0.000
435	A	738	LYS	1	0.854	0.914	23.673	-0.080	-0.080	0.000	0.000	0.000	0.000
436	A	739	CYS	0	-0.055	-0.021	27.221	0.004	0.004	0.000	0.000	0.000	0.000
437	A	740	ILE	0	0.028	0.013	29.053	-0.007	-0.007	0.000	0.000	0.000	0.000
438	A	741	LEU	0	-0.016	0.005	32.477	0.002	0.002	0.000	0.000	0.000	0.000
439	A	742	VAL	0	0.041	0.031	34.121	-0.005	-0.005	0.000	0.000	0.000	0.000
440	A	743	THR	0	-0.050	-0.036	37.509	0.002	0.002	0.000	0.000	0.000	0.000
441	A	744	SER	0	0.027	-0.001	39.923	-0.003	-0.003	0.000	0.000	0.000	0.000
442	A	745	LYS	1	0.901	0.956	40.536	-0.049	-0.049	0.000	0.000	0.000	0.000
443	A	746	THR	0	0.062	0.019	40.460	0.002	0.002	0.000	0.000	0.000	0.000
444	A	747	GLU	-1	-0.849	-0.937	40.285	0.038	0.038	0.000	0.000	0.000	0.000
445	A	748	VAL	0	-0.020	-0.002	35.265	0.001	0.001	0.000	0.000	0.000	0.000
446	A	749	VAL	0	0.008	0.008	35.632	0.002	0.002	0.000	0.000	0.000	0.000
447	A	750	GLU	-1	-0.781	-0.883	36.059	0.030	0.030	0.000	0.000	0.000	0.000
448	A	751	ASN	0	-0.062	-0.035	34.158	-0.001	-0.001	0.000	0.000	0.000	0.000
449	A	752	GLU	-1	-0.795	-0.880	29.564	0.069	0.069	0.000	0.000	0.000	0.000
450	A	753	LYS	1	0.824	0.899	31.167	-0.030	-0.030	0.000	0.000	0.000	0.000
451	A	754	CYS	0	-0.032	-0.007	32.422	-0.003	-0.003	0.000	0.000	0.000	0.000
452	A	755	ASN	0	-0.029	-0.028	28.302	-0.005	-0.005	0.000	0.000	0.000	0.000
453	A	756	ARG	1	0.827	0.903	27.499	-0.061	-0.061	0.000	0.000	0.000	0.000
454	A	757	TYR	0	0.042	0.028	28.025	-0.004	-0.004	0.000	0.000	0.000	0.000
455	A	758	LYS	1	0.967	0.978	28.758	-0.037	-0.037	0.000	0.000	0.000	0.000
456	A	759	GLU	-1	-0.855	-0.909	22.222	0.068	0.068	0.000	0.000	0.000	0.000
457	A	760	GLU	-1	-0.942	-0.959	25.011	0.001	0.001	0.000	0.000	0.000	0.000
458	A	761	MET	0	-0.039	-0.016	26.981	-0.006	-0.006	0.000	0.000	0.000	0.000
459	A	762	MET	0	-0.017	0.019	21.242	-0.002	-0.002	0.000	0.000	0.000	0.000
460	A	763	ASN	0	-0.038	-0.029	20.866	-0.011	-0.011	0.000	0.000	0.000	0.000
461	A	764	LYS	1	0.848	0.907	23.475	0.028	0.028	0.000	0.000	0.000	0.000
462	A	765	ALA	0	0.000	-0.002	26.134	-0.006	-0.006	0.000	0.000	0.000	0.000
463	A	766	VAL	0	-0.001	-0.006	20.019	-0.005	-0.005	0.000	0.000	0.000	0.000
464	A	767	GLU	-1	-0.839	-0.899	22.068	-0.059	-0.059	0.000	0.000	0.000	0.000
465	A	768	LYS	1	0.783	0.870	23.073	0.019	0.019	0.000	0.000	0.000	0.000
466	A	769	ILE	0	0.028	0.023	23.641	-0.003	-0.003	0.000	0.000	0.000	0.000
467	A	770	GLN	0	-0.088	-0.066	17.290	-0.002	-0.002	0.000	0.000	0.000	0.000
468	A	771	LYS	1	0.928	0.956	21.987	0.058	0.058	0.000	0.000	0.000	0.000
469	A	772	TRP	0	-0.015	-0.004	24.858	0.005	0.005	0.000	0.000	0.000	0.000
470	A	773	ASP	-1	-0.810	-0.878	25.288	-0.073	-0.073	0.000	0.000	0.000	0.000
471	A	774	GLU	-1	-0.827	-0.912	21.215	-0.108	-0.108	0.000	0.000	0.000	0.000
472	A	775	GLU	-1	-0.838	-0.917	25.108	-0.056	-0.056	0.000	0.000	0.000	0.000
473	A	776	THR	0	-0.074	-0.056	28.618	0.007	0.007	0.000	0.000	0.000	0.000
474	A	777	PHE	0	-0.005	-0.006	23.150	0.006	0.006	0.000	0.000	0.000	0.000
475	A	778	ALA	0	0.025	0.017	26.502	0.006	0.006	0.000	0.000	0.000	0.000
476	A	779	LYS	1	0.866	0.921	27.800	0.056	0.056	0.000	0.000	0.000	0.000
477	A	780	LYS	1	0.812	0.895	29.916	0.026	0.026	0.000	0.000	0.000	0.000
478	A	781	ILE	0	0.013	0.005	26.083	0.005	0.005	0.000	0.000	0.000	0.000
479	A	782	HIS	0	0.024	0.018	29.496	0.004	0.004	0.000	0.000	0.000	0.000
480	A	783	ASN	0	0.008	-0.009	31.734	0.002	0.002	0.000	0.000	0.000	0.000
481	A	784	LEU	0	-0.058	-0.022	30.948	0.003	0.003	0.000	0.000	0.000	0.000
482	A	785	GLN	0	-0.004	-0.011	28.013	0.001	0.001	0.000	0.000	0.000	0.000
483	A	786	MET	0	-0.001	0.008	33.382	0.003	0.003	0.000	0.000	0.000	0.000
484	A	787	LYS	1	0.921	0.960	36.782	0.008	0.008	0.000	0.000	0.000	0.000
485	A	788	GLU	-1	-0.875	-0.931	34.177	0.005	0.005	0.000	0.000	0.000	0.000
486	A	789	ARG	1	0.795	0.862	36.443	0.006	0.006	0.000	0.000	0.000	0.000
487	A	790	VAL	0	0.030	0.024	38.338	0.001	0.001	0.000	0.000	0.000	0.000
488	A	791	LEU	0	-0.098	-0.044	40.028	0.001	0.001	0.000	0.000	0.000	0.000
489	A	792	ARG	1	0.869	0.935	35.288	-0.005	-0.005	0.000	0.000	0.000	0.000
490	A	793	ASP	-1	-0.907	-0.928	41.214	-0.006	-0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:246:ALA)