FMO DATABASE

FMODB ID: 2NYQR

Calculation Name: 3CEY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CEY

Chain ID: A

ChEMBL ID:

UniProt ID: Q969R5

Base Structure: X-ray

Registration Date: 2023-09-24

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	OptHSide
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	407
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7130230.960619
FMO2-HF: Nuclear repulsion	6962391.022584
FMO2-HF: Total energy	-167839.938034
FMO2-MP2: Total energy	-168317.512282

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:172:GLN)

Summations of interaction energy for fragment #1(A:172:GLN)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-4.496	-0.246	0.174	-1.615	-2.809	0.003

Interaction energy analysis for fragmet #1(A:172:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.064 / q_NPA : -0.045

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	174	ALA	0	0.023	0.017	2.985	-0.310	2.229	0.036	-1.123	-1.452	0.001
4	A	175	LEU	0	-0.068	-0.029	2.983	-0.698	0.915	0.139	-0.464	-1.288	0.002
5	A	176	VAL	0	0.018	0.012	4.261	-2.725	-2.627	-0.001	-0.028	-0.069	0.000
6	A	177	LEU	0	-0.001	-0.012	5.707	0.877	0.877	0.000	0.000	0.000	0.000
7	A	178	GLY	0	0.006	0.023	8.532	0.476	0.476	0.000	0.000	0.000	0.000
8	A	179	PHE	0	-0.001	-0.018	9.498	-0.298	-0.298	0.000	0.000	0.000	0.000
9	A	180	ASP	-1	-0.728	-0.861	8.815	-0.303	-0.303	0.000	0.000	0.000	0.000
10	A	181	TRP	0	-0.029	-0.040	10.941	0.086	0.086	0.000	0.000	0.000	0.000
11	A	182	GLY	0	-0.031	-0.027	12.241	0.069	0.069	0.000	0.000	0.000	0.000
12	A	183	LYS	1	0.811	0.874	9.689	0.561	0.561	0.000	0.000	0.000	0.000
13	A	184	PHE	0	0.019	0.021	11.822	0.040	0.040	0.000	0.000	0.000	0.000
14	A	185	LEU	0	-0.002	-0.007	14.960	0.048	0.048	0.000	0.000	0.000	0.000
15	A	186	LYS	1	0.879	0.954	14.715	-0.235	-0.235	0.000	0.000	0.000	0.000
16	A	187	ASP	-1	-0.803	-0.878	14.384	-0.302	-0.302	0.000	0.000	0.000	0.000
17	A	188	HIS	0	-0.043	-0.033	16.793	0.017	0.017	0.000	0.000	0.000	0.000
18	A	189	SER	0	-0.054	-0.011	20.174	0.022	0.022	0.000	0.000	0.000	0.000
19	A	190	TYR	0	0.010	0.016	19.617	0.022	0.022	0.000	0.000	0.000	0.000
20	A	191	LYS	1	0.860	0.939	22.304	0.119	0.119	0.000	0.000	0.000	0.000
21	A	192	ALA	0	0.026	0.015	21.930	-0.025	-0.025	0.000	0.000	0.000	0.000
22	A	193	ALA	0	0.031	0.004	24.060	0.022	0.022	0.000	0.000	0.000	0.000
23	A	194	PRO	0	-0.003	-0.003	25.851	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	195	VAL	0	0.048	0.007	25.216	-0.012	-0.012	0.000	0.000	0.000	0.000
25	A	196	SER	0	0.011	0.012	27.726	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	197	CYS	0	-0.096	-0.039	30.301	0.003	0.003	0.000	0.000	0.000	0.000
27	A	198	PHE	0	-0.011	-0.006	27.297	-0.009	-0.009	0.000	0.000	0.000	0.000
28	A	199	LYS	1	0.891	0.919	31.378	0.044	0.044	0.000	0.000	0.000	0.000
29	A	200	HIS	0	-0.046	-0.002	29.764	0.021	0.021	0.000	0.000	0.000	0.000
30	A	201	VAL	0	-0.050	-0.009	27.330	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	202	PRO	0	0.069	0.029	26.368	0.013	0.013	0.000	0.000	0.000	0.000
32	A	203	LEU	0	-0.005	0.002	24.855	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	204	TYR	0	0.000	0.018	29.050	0.008	0.008	0.000	0.000	0.000	0.000
34	A	205	ASP	-1	-0.906	-0.965	31.181	0.004	0.004	0.000	0.000	0.000	0.000
35	A	206	GLN	0	-0.106	-0.055	29.920	0.013	0.013	0.000	0.000	0.000	0.000
36	A	207	TRP	0	0.053	0.025	23.583	0.013	0.013	0.000	0.000	0.000	0.000
37	A	208	GLU	-1	-0.988	-1.020	29.597	0.047	0.047	0.000	0.000	0.000	0.000
38	A	209	ASP	-1	-0.894	-0.935	31.359	0.099	0.099	0.000	0.000	0.000	0.000
39	A	210	VAL	0	-0.094	-0.041	25.368	0.019	0.019	0.000	0.000	0.000	0.000
40	A	211	MET	0	0.052	0.029	28.463	-0.013	-0.013	0.000	0.000	0.000	0.000
41	A	212	LYS	1	0.920	0.936	25.605	-0.145	-0.145	0.000	0.000	0.000	0.000
42	A	213	GLY	0	-0.045	-0.025	26.420	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	214	MET	0	-0.038	0.031	26.676	0.009	0.009	0.000	0.000	0.000	0.000
44	A	215	LYS	1	0.838	0.913	25.877	-0.218	-0.218	0.000	0.000	0.000	0.000
45	A	216	VAL	0	0.048	0.039	21.839	-0.024	-0.024	0.000	0.000	0.000	0.000
46	A	217	GLU	-1	-0.767	-0.867	23.808	0.324	0.324	0.000	0.000	0.000	0.000
47	A	218	VAL	0	0.018	-0.006	18.242	-0.022	-0.022	0.000	0.000	0.000	0.000
48	A	219	LEU	0	0.004	0.007	14.837	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	220	ASN	0	-0.050	-0.023	16.930	0.135	0.135	0.000	0.000	0.000	0.000
50	A	221	SER	0	-0.001	-0.003	11.471	0.040	0.040	0.000	0.000	0.000	0.000
51	A	222	ASP	-1	-0.801	-0.890	12.684	1.776	1.776	0.000	0.000	0.000	0.000
52	A	223	ALA	0	-0.026	-0.025	14.311	-0.201	-0.201	0.000	0.000	0.000	0.000
53	A	224	VAL	0	-0.003	-0.011	16.999	0.045	0.045	0.000	0.000	0.000	0.000
54	A	225	LEU	0	-0.012	-0.005	19.329	-0.051	-0.051	0.000	0.000	0.000	0.000
55	A	226	PRO	0	0.024	0.021	17.699	0.062	0.062	0.000	0.000	0.000	0.000
56	A	227	SER	0	-0.003	-0.014	18.737	-0.072	-0.072	0.000	0.000	0.000	0.000
57	A	228	ARG	1	0.867	0.935	16.496	-0.500	-0.500	0.000	0.000	0.000	0.000
58	A	229	VAL	0	0.007	0.016	19.497	-0.070	-0.070	0.000	0.000	0.000	0.000
59	A	230	TYR	0	0.045	0.012	19.611	0.064	0.064	0.000	0.000	0.000	0.000
60	A	231	TRP	0	-0.030	-0.017	20.466	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	232	ILE	0	0.027	0.021	22.254	-0.018	-0.018	0.000	0.000	0.000	0.000
62	A	233	ALA	0	0.003	0.003	20.342	0.039	0.039	0.000	0.000	0.000	0.000
63	A	234	SER	0	0.027	0.019	22.295	-0.056	-0.056	0.000	0.000	0.000	0.000
64	A	235	VAL	0	0.003	0.025	22.162	0.036	0.036	0.000	0.000	0.000	0.000
65	A	236	ILE	0	-0.027	-0.014	20.985	-0.032	-0.032	0.000	0.000	0.000	0.000
66	A	237	GLN	0	0.004	-0.010	20.252	0.000	0.000	0.000	0.000	0.000	0.000
67	A	238	THR	0	0.024	0.009	21.447	0.027	0.027	0.000	0.000	0.000	0.000
68	A	239	ALA	0	-0.023	-0.010	19.500	-0.015	-0.015	0.000	0.000	0.000	0.000
69	A	240	GLY	0	0.043	0.037	20.525	-0.016	-0.016	0.000	0.000	0.000	0.000
70	A	241	TYR	0	0.021	-0.042	20.572	0.021	0.021	0.000	0.000	0.000	0.000
71	A	242	ARG	1	0.795	0.900	11.828	0.207	0.207	0.000	0.000	0.000	0.000
72	A	243	VAL	0	0.004	-0.007	18.700	-0.010	-0.010	0.000	0.000	0.000	0.000
73	A	244	LEU	0	-0.024	-0.002	15.775	0.046	0.046	0.000	0.000	0.000	0.000
74	A	245	LEU	0	-0.004	-0.015	17.271	-0.040	-0.040	0.000	0.000	0.000	0.000
75	A	246	ARG	1	0.818	0.869	17.771	-0.336	-0.336	0.000	0.000	0.000	0.000
76	A	247	TYR	0	0.008	-0.014	14.930	-0.029	-0.029	0.000	0.000	0.000	0.000
77	A	248	GLU	-1	-0.776	-0.878	20.243	0.297	0.297	0.000	0.000	0.000	0.000
78	A	249	GLY	0	0.048	0.023	23.277	0.035	0.035	0.000	0.000	0.000	0.000
79	A	250	PHE	0	0.020	0.019	17.138	0.001	0.001	0.000	0.000	0.000	0.000
80	A	251	GLU	-1	-0.824	-0.875	22.350	0.319	0.319	0.000	0.000	0.000	0.000
81	A	252	ASN	0	0.013	0.000	24.434	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	253	ASP	-1	-0.867	-0.906	19.142	0.615	0.615	0.000	0.000	0.000	0.000
83	A	254	ALA	0	0.006	-0.012	19.005	0.027	0.027	0.000	0.000	0.000	0.000
84	A	255	SER	0	-0.052	-0.046	15.214	0.078	0.078	0.000	0.000	0.000	0.000
85	A	256	HIS	1	0.871	0.932	13.431	-1.134	-1.134	0.000	0.000	0.000	0.000
86	A	257	ASP	-1	-0.775	-0.843	14.480	0.524	0.524	0.000	0.000	0.000	0.000
87	A	258	PHE	0	-0.020	-0.009	12.662	0.107	0.107	0.000	0.000	0.000	0.000
88	A	259	TRP	0	-0.004	0.005	12.385	-0.133	-0.133	0.000	0.000	0.000	0.000
89	A	260	CYS	0	-0.038	-0.001	13.564	0.051	0.051	0.000	0.000	0.000	0.000
90	A	261	ASN	0	-0.012	-0.007	15.960	-0.015	-0.015	0.000	0.000	0.000	0.000
91	A	262	LEU	0	0.027	-0.011	17.642	0.035	0.035	0.000	0.000	0.000	0.000
92	A	263	GLY	0	0.045	0.020	20.549	0.004	0.004	0.000	0.000	0.000	0.000
93	A	264	THR	0	-0.013	0.010	16.042	-0.018	-0.018	0.000	0.000	0.000	0.000
94	A	265	VAL	0	0.031	0.005	19.265	0.014	0.014	0.000	0.000	0.000	0.000
95	A	266	ASP	-1	-0.923	-0.960	16.818	0.455	0.455	0.000	0.000	0.000	0.000
96	A	267	VAL	0	0.048	0.035	19.113	0.059	0.059	0.000	0.000	0.000	0.000
97	A	268	HIS	1	0.802	0.907	21.420	-0.317	-0.317	0.000	0.000	0.000	0.000
98	A	269	PRO	0	0.074	0.049	24.999	0.017	0.017	0.000	0.000	0.000	0.000
99	A	270	ILE	0	0.009	-0.017	27.337	0.016	0.016	0.000	0.000	0.000	0.000
100	A	271	GLY	0	-0.007	0.002	29.462	-0.020	-0.020	0.000	0.000	0.000	0.000
101	A	272	TRP	0	0.009	0.003	24.807	0.009	0.009	0.000	0.000	0.000	0.000
102	A	273	CYS	0	-0.058	-0.061	26.132	0.008	0.008	0.000	0.000	0.000	0.000
103	A	274	ALA	0	-0.021	0.000	28.580	0.000	0.000	0.000	0.000	0.000	0.000
104	A	275	ILE	0	0.008	0.012	32.268	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	276	ASN	0	-0.066	-0.039	28.769	-0.012	-0.012	0.000	0.000	0.000	0.000
106	A	277	SER	0	-0.029	-0.007	29.559	0.011	0.011	0.000	0.000	0.000	0.000
107	A	278	LYS	1	0.904	0.967	25.172	-0.313	-0.313	0.000	0.000	0.000	0.000
108	A	279	ILE	0	0.016	-0.002	26.112	-0.017	-0.017	0.000	0.000	0.000	0.000
109	A	280	LEU	0	-0.027	-0.006	24.734	0.034	0.034	0.000	0.000	0.000	0.000
110	A	281	VAL	0	-0.006	-0.019	21.889	-0.021	-0.021	0.000	0.000	0.000	0.000
111	A	282	PRO	0	0.037	0.028	21.755	0.038	0.038	0.000	0.000	0.000	0.000
112	A	283	PRO	0	0.024	0.007	17.128	0.030	0.030	0.000	0.000	0.000	0.000
113	A	284	ARG	1	0.977	0.987	17.281	-0.931	-0.931	0.000	0.000	0.000	0.000
114	A	285	THR	0	-0.044	-0.014	15.697	-0.037	-0.037	0.000	0.000	0.000	0.000
115	A	286	ILE	0	0.007	0.011	18.342	-0.067	-0.067	0.000	0.000	0.000	0.000
116	A	287	HIS	0	-0.062	-0.029	21.659	-0.093	-0.093	0.000	0.000	0.000	0.000
117	A	288	ALA	0	0.001	-0.006	23.690	-0.039	-0.039	0.000	0.000	0.000	0.000
118	A	289	LYS	1	0.794	0.905	24.941	-0.417	-0.417	0.000	0.000	0.000	0.000
119	A	290	PHE	0	-0.017	-0.018	27.154	-0.035	-0.035	0.000	0.000	0.000	0.000
120	A	291	THR	0	0.045	0.026	29.380	0.012	0.012	0.000	0.000	0.000	0.000
121	A	292	ASP	-1	-0.856	-0.932	31.817	0.244	0.244	0.000	0.000	0.000	0.000
122	A	293	TRP	0	0.016	0.002	25.080	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	294	LYS	1	0.967	0.991	30.277	-0.219	-0.219	0.000	0.000	0.000	0.000
124	A	295	GLY	0	0.029	0.002	32.482	-0.009	-0.009	0.000	0.000	0.000	0.000
125	A	296	TYR	0	-0.096	-0.073	27.263	-0.011	-0.011	0.000	0.000	0.000	0.000
126	A	297	LEU	0	0.007	-0.011	26.664	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	298	MET	0	-0.030	-0.012	30.755	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	299	LYS	1	0.944	0.966	34.385	-0.205	-0.205	0.000	0.000	0.000	0.000
129	A	300	ARG	1	0.823	0.887	26.942	-0.289	-0.289	0.000	0.000	0.000	0.000
130	A	301	LEU	0	-0.002	0.004	29.639	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	302	VAL	0	-0.016	0.011	32.921	-0.012	-0.012	0.000	0.000	0.000	0.000
132	A	303	GLY	0	-0.011	-0.009	36.377	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	304	SER	0	-0.017	-0.006	31.412	0.001	0.001	0.000	0.000	0.000	0.000
134	A	305	ARG	1	0.981	1.000	32.004	-0.115	-0.115	0.000	0.000	0.000	0.000
135	A	306	THR	0	-0.022	-0.045	28.303	0.018	0.018	0.000	0.000	0.000	0.000
136	A	307	LEU	0	0.005	-0.001	24.421	-0.012	-0.012	0.000	0.000	0.000	0.000
137	A	308	PRO	0	0.037	0.018	29.010	0.004	0.004	0.000	0.000	0.000	0.000
138	A	309	VAL	0	0.025	0.006	30.827	0.011	0.011	0.000	0.000	0.000	0.000
139	A	310	ASP	-1	-0.873	-0.946	31.777	0.085	0.085	0.000	0.000	0.000	0.000
140	A	311	PHE	0	0.011	0.036	25.040	-0.010	-0.010	0.000	0.000	0.000	0.000
141	A	312	HIS	0	0.049	0.003	22.625	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	313	ILE	0	-0.025	-0.013	27.306	-0.012	-0.012	0.000	0.000	0.000	0.000
143	A	314	LYS	1	0.894	0.921	30.612	-0.087	-0.087	0.000	0.000	0.000	0.000
144	A	315	MET	0	-0.008	0.023	23.532	-0.013	-0.013	0.000	0.000	0.000	0.000
145	A	316	VAL	0	0.000	-0.006	26.493	-0.015	-0.015	0.000	0.000	0.000	0.000
146	A	317	GLU	-1	-0.836	-0.898	28.988	0.029	0.029	0.000	0.000	0.000	0.000
147	A	318	SER	0	-0.055	-0.019	30.469	-0.010	-0.010	0.000	0.000	0.000	0.000
148	A	319	MET	0	-0.035	-0.015	24.656	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	320	LYS	1	0.775	0.890	30.360	-0.039	-0.039	0.000	0.000	0.000	0.000
150	A	321	TYR	0	0.075	0.021	28.980	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	322	PRO	0	0.008	0.001	34.410	0.002	0.002	0.000	0.000	0.000	0.000
152	A	323	PHE	0	0.024	0.009	35.887	0.001	0.001	0.000	0.000	0.000	0.000
153	A	324	ARG	1	0.876	0.902	34.416	0.028	0.028	0.000	0.000	0.000	0.000
154	A	325	GLN	0	0.010	-0.012	33.474	0.006	0.006	0.000	0.000	0.000	0.000
155	A	326	GLY	0	0.011	0.008	36.399	0.007	0.007	0.000	0.000	0.000	0.000
156	A	327	MET	0	-0.079	0.002	39.509	0.002	0.002	0.000	0.000	0.000	0.000
157	A	328	ARG	1	0.794	0.863	40.775	0.052	0.052	0.000	0.000	0.000	0.000
158	A	329	LEU	0	-0.047	-0.021	39.323	0.006	0.006	0.000	0.000	0.000	0.000
159	A	330	GLU	-1	-0.726	-0.849	43.671	-0.064	-0.064	0.000	0.000	0.000	0.000
160	A	331	VAL	0	-0.004	-0.006	38.972	0.000	0.000	0.000	0.000	0.000	0.000
161	A	332	VAL	0	0.007	-0.007	41.320	0.002	0.002	0.000	0.000	0.000	0.000
162	A	333	ASP	-1	-0.780	-0.861	41.534	-0.118	-0.118	0.000	0.000	0.000	0.000
163	A	334	LYS	1	0.877	0.905	36.070	0.163	0.163	0.000	0.000	0.000	0.000
164	A	335	SER	0	-0.042	-0.029	40.609	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	336	GLN	0	-0.023	-0.021	42.893	0.003	0.003	0.000	0.000	0.000	0.000
166	A	337	VAL	0	0.038	0.027	42.465	0.005	0.005	0.000	0.000	0.000	0.000
167	A	338	SER	0	-0.011	0.010	45.274	0.003	0.003	0.000	0.000	0.000	0.000
168	A	339	ARG	1	0.756	0.856	46.274	0.102	0.102	0.000	0.000	0.000	0.000
169	A	340	THR	0	-0.014	-0.045	45.903	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	341	ARG	1	0.884	0.945	41.431	0.117	0.117	0.000	0.000	0.000	0.000
171	A	342	MET	0	-0.003	0.017	44.526	0.000	0.000	0.000	0.000	0.000	0.000
172	A	343	ALA	0	0.028	0.005	39.604	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	344	VAL	0	0.001	0.007	39.378	0.008	0.008	0.000	0.000	0.000	0.000
174	A	345	VAL	0	-0.033	-0.022	35.126	-0.009	-0.009	0.000	0.000	0.000	0.000
175	A	346	ASP	-1	-0.791	-0.885	31.782	-0.127	-0.127	0.000	0.000	0.000	0.000
176	A	347	THR	0	-0.007	-0.014	27.636	0.006	0.006	0.000	0.000	0.000	0.000
177	A	348	VAL	0	-0.064	-0.034	30.599	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	349	ILE	0	0.015	0.006	22.689	0.007	0.007	0.000	0.000	0.000	0.000
179	A	350	GLY	0	0.048	0.026	26.430	-0.011	-0.011	0.000	0.000	0.000	0.000
180	A	351	GLY	0	-0.048	-0.020	27.290	0.000	0.000	0.000	0.000	0.000	0.000
181	A	352	ARG	1	0.819	0.904	26.649	0.183	0.183	0.000	0.000	0.000	0.000
182	A	353	LEU	0	-0.058	-0.031	30.118	0.008	0.008	0.000	0.000	0.000	0.000
183	A	354	ARG	1	0.856	0.918	29.425	0.161	0.161	0.000	0.000	0.000	0.000
184	A	355	LEU	0	-0.064	-0.040	32.166	0.015	0.015	0.000	0.000	0.000	0.000
185	A	356	LEU	0	0.052	0.036	34.250	-0.011	-0.011	0.000	0.000	0.000	0.000
186	A	357	TYR	0	-0.052	-0.033	37.550	0.009	0.009	0.000	0.000	0.000	0.000
187	A	358	GLU	-1	-0.819	-0.899	40.926	-0.068	-0.068	0.000	0.000	0.000	0.000
188	A	359	ASP	-1	-0.731	-0.858	43.976	-0.087	-0.087	0.000	0.000	0.000	0.000
189	A	360	GLY	0	-0.131	-0.082	41.461	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	361	ASP	-1	-0.871	-0.926	38.275	-0.111	-0.111	0.000	0.000	0.000	0.000
191	A	362	SER	0	-0.025	-0.019	36.908	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	363	ASP	-1	-0.973	-0.981	33.638	-0.191	-0.191	0.000	0.000	0.000	0.000
193	A	364	ASP	-1	-0.849	-0.883	33.867	-0.171	-0.171	0.000	0.000	0.000	0.000
194	A	365	ASP	-1	-0.849	-0.910	31.194	-0.189	-0.189	0.000	0.000	0.000	0.000
195	A	366	PHE	0	0.002	-0.018	33.954	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	367	TRP	0	0.071	0.035	26.654	0.009	0.009	0.000	0.000	0.000	0.000
197	A	368	CYS	0	-0.036	-0.015	31.943	0.002	0.002	0.000	0.000	0.000	0.000
198	A	369	HIS	0	0.116	0.070	30.478	0.005	0.005	0.000	0.000	0.000	0.000
199	A	370	MET	0	-0.008	-0.011	33.118	0.009	0.009	0.000	0.000	0.000	0.000
200	A	371	TRP	0	-0.033	-0.040	35.368	0.009	0.009	0.000	0.000	0.000	0.000
201	A	372	SER	0	0.038	0.035	36.006	0.003	0.003	0.000	0.000	0.000	0.000
202	A	373	PRO	0	-0.004	-0.006	37.670	0.006	0.006	0.000	0.000	0.000	0.000
203	A	374	LEU	0	0.023	0.007	37.352	0.005	0.005	0.000	0.000	0.000	0.000
204	A	375	ILE	0	-0.006	0.005	37.804	0.001	0.001	0.000	0.000	0.000	0.000
205	A	376	HIS	1	0.866	0.928	41.504	0.081	0.081	0.000	0.000	0.000	0.000
206	A	377	PRO	0	0.007	0.035	44.759	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	378	VAL	0	0.045	0.015	46.543	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	379	GLY	0	-0.043	-0.017	48.877	0.004	0.004	0.000	0.000	0.000	0.000
209	A	380	TRP	0	-0.057	-0.024	48.180	0.002	0.002	0.000	0.000	0.000	0.000
210	A	381	SER	0	0.006	-0.020	49.354	0.000	0.000	0.000	0.000	0.000	0.000
211	A	382	ARG	1	0.936	0.964	51.727	0.054	0.054	0.000	0.000	0.000	0.000
212	A	383	ARG	1	0.866	0.944	51.517	0.045	0.045	0.000	0.000	0.000	0.000
213	A	384	VAL	0	-0.041	-0.024	51.589	0.002	0.002	0.000	0.000	0.000	0.000
214	A	385	GLY	0	0.059	0.035	54.918	0.000	0.000	0.000	0.000	0.000	0.000
215	A	386	HIS	0	-0.016	-0.020	48.235	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	387	GLY	0	0.029	0.018	52.651	0.002	0.002	0.000	0.000	0.000	0.000
217	A	388	ILE	0	-0.047	0.019	49.271	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	389	LYS	1	0.865	0.914	46.808	0.091	0.091	0.000	0.000	0.000	0.000
219	A	390	MET	0	-0.018	-0.003	50.470	0.004	0.004	0.000	0.000	0.000	0.000
220	A	408	CYS	0	0.051	0.030	44.027	0.002	0.002	0.000	0.000	0.000	0.000
221	A	409	ASP	-1	-0.843	-0.905	44.555	-0.054	-0.054	0.000	0.000	0.000	0.000
222	A	410	ALA	0	0.004	-0.003	42.279	0.004	0.004	0.000	0.000	0.000	0.000
223	A	411	VAL	0	0.040	0.006	44.312	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	412	PRO	0	0.057	0.008	45.554	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	413	TYR	0	-0.040	-0.021	44.443	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	414	LEU	0	0.008	0.016	40.794	0.002	0.002	0.000	0.000	0.000	0.000
227	A	415	PHE	0	0.015	0.028	40.829	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	416	LYS	1	0.921	0.981	38.544	0.055	0.055	0.000	0.000	0.000	0.000
229	A	417	LYS	1	0.822	0.896	42.058	0.037	0.037	0.000	0.000	0.000	0.000
230	A	418	VAL	0	-0.010	0.002	44.815	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	419	ARG	1	0.935	0.974	41.972	0.059	0.059	0.000	0.000	0.000	0.000
232	A	420	ALA	0	0.027	0.016	48.306	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	421	VAL	0	-0.002	-0.011	51.328	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	422	TYR	0	-0.012	-0.004	53.629	0.001	0.001	0.000	0.000	0.000	0.000
235	A	423	THR	0	-0.015	-0.016	56.481	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	424	GLU	-1	-0.895	-0.919	59.022	-0.023	-0.023	0.000	0.000	0.000	0.000
237	A	425	GLY	0	0.023	0.008	62.488	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	426	GLY	0	-0.029	-0.016	63.374	0.000	0.000	0.000	0.000	0.000	0.000
239	A	427	TRP	0	0.027	0.015	54.258	0.000	0.000	0.000	0.000	0.000	0.000
240	A	428	PHE	0	0.059	0.008	52.874	0.000	0.000	0.000	0.000	0.000	0.000
241	A	429	GLU	-1	-0.824	-0.917	58.312	-0.040	-0.040	0.000	0.000	0.000	0.000
242	A	430	GLU	-1	-0.835	-0.928	59.100	-0.052	-0.052	0.000	0.000	0.000	0.000
243	A	431	GLY	0	-0.025	-0.012	59.006	0.002	0.002	0.000	0.000	0.000	0.000
244	A	432	MET	0	-0.098	-0.001	57.871	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	433	LYS	1	0.853	0.938	55.837	0.065	0.065	0.000	0.000	0.000	0.000
246	A	434	LEU	0	-0.038	-0.030	50.612	0.003	0.003	0.000	0.000	0.000	0.000
247	A	435	GLU	-1	-0.686	-0.826	48.130	-0.079	-0.079	0.000	0.000	0.000	0.000
248	A	436	ALA	0	0.001	-0.007	46.302	0.003	0.003	0.000	0.000	0.000	0.000
249	A	437	ILE	0	-0.013	0.007	39.552	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	438	ASP	-1	-0.796	-0.882	42.367	-0.121	-0.121	0.000	0.000	0.000	0.000
251	A	439	PRO	0	-0.058	-0.032	40.409	-0.007	-0.007	0.000	0.000	0.000	0.000
252	A	440	LEU	0	-0.032	-0.022	39.222	-0.007	-0.007	0.000	0.000	0.000	0.000
253	A	441	ASN	0	-0.054	-0.028	38.347	-0.016	-0.016	0.000	0.000	0.000	0.000
254	A	442	LEU	0	0.067	0.028	35.026	0.006	0.006	0.000	0.000	0.000	0.000
255	A	443	GLY	0	0.052	0.036	36.848	0.004	0.004	0.000	0.000	0.000	0.000
256	A	444	ASN	0	-0.041	-0.015	37.401	0.003	0.003	0.000	0.000	0.000	0.000
257	A	445	ILE	0	0.004	-0.004	41.217	0.003	0.003	0.000	0.000	0.000	0.000
258	A	446	CYS	0	0.000	0.013	43.907	0.000	0.000	0.000	0.000	0.000	0.000
259	A	447	VAL	0	0.023	0.026	47.099	0.004	0.004	0.000	0.000	0.000	0.000
260	A	448	ALA	0	-0.017	-0.017	49.623	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	449	THR	0	-0.002	-0.003	51.729	0.005	0.005	0.000	0.000	0.000	0.000
262	A	450	VAL	0	-0.009	0.004	53.714	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	451	CYS	0	-0.008	-0.015	50.255	0.000	0.000	0.000	0.000	0.000	0.000
264	A	452	LYS	1	0.883	0.939	55.702	0.057	0.057	0.000	0.000	0.000	0.000
265	A	453	VAL	0	-0.007	0.009	55.600	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	454	LEU	0	-0.096	-0.045	52.244	0.001	0.001	0.000	0.000	0.000	0.000
267	A	455	LEU	0	0.016	0.012	56.106	0.002	0.002	0.000	0.000	0.000	0.000
268	A	456	ASP	-1	-0.834	-0.927	53.094	-0.044	-0.044	0.000	0.000	0.000	0.000
269	A	457	GLY	0	0.025	0.015	52.695	0.000	0.000	0.000	0.000	0.000	0.000
270	A	458	TYR	0	-0.027	-0.014	47.139	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	459	LEU	0	0.003	0.014	50.973	0.003	0.003	0.000	0.000	0.000	0.000
272	A	460	MET	0	-0.020	0.016	49.850	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	461	ILE	0	-0.005	-0.002	49.390	0.003	0.003	0.000	0.000	0.000	0.000
274	A	463	VAL	0	0.098	0.049	46.710	0.002	0.002	0.000	0.000	0.000	0.000
275	A	464	ASP	-1	-0.826	-0.871	50.189	-0.080	-0.080	0.000	0.000	0.000	0.000
276	A	473	ASP	-1	-0.916	-0.957	48.227	-0.093	-0.093	0.000	0.000	0.000	0.000
277	A	474	TRP	0	-0.050	-0.043	48.317	0.000	0.000	0.000	0.000	0.000	0.000
278	A	475	PHE	0	0.053	0.020	42.045	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	476	CYS	0	-0.037	-0.005	47.125	0.005	0.005	0.000	0.000	0.000	0.000
280	A	477	TYR	0	0.034	-0.003	42.577	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	478	HIS	0	0.008	0.001	46.614	0.002	0.002	0.000	0.000	0.000	0.000
282	A	479	ALA	0	0.045	0.015	48.248	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	480	SER	0	-0.077	-0.057	47.344	0.000	0.000	0.000	0.000	0.000	0.000
284	A	481	SER	0	-0.050	-0.017	44.380	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	482	HIS	0	-0.059	-0.054	41.205	0.007	0.007	0.000	0.000	0.000	0.000
286	A	483	ALA	0	0.003	0.009	41.795	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	484	ILE	0	-0.025	-0.005	43.385	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	485	PHE	0	0.024	-0.002	42.619	0.003	0.003	0.000	0.000	0.000	0.000
289	A	486	PRO	0	0.025	0.021	48.809	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	487	ALA	0	0.043	0.019	51.469	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	488	THR	0	-0.098	-0.051	52.488	0.004	0.004	0.000	0.000	0.000	0.000
292	A	489	PHE	0	-0.003	0.000	43.861	0.001	0.001	0.000	0.000	0.000	0.000
293	A	490	CYS	0	-0.024	-0.022	46.254	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	491	GLN	0	-0.003	0.002	47.245	-0.003	-0.003	0.000	0.000	0.000	0.000
295	A	492	LYS	1	0.821	0.912	48.944	0.058	0.058	0.000	0.000	0.000	0.000
296	A	493	ASN	0	-0.025	-0.013	44.736	0.006	0.006	0.000	0.000	0.000	0.000
297	A	494	ASP	-1	-0.874	-0.922	44.322	-0.083	-0.083	0.000	0.000	0.000	0.000
298	A	495	ILE	0	-0.100	-0.044	41.772	-0.007	-0.007	0.000	0.000	0.000	0.000
299	A	496	GLU	-1	-0.915	-0.952	42.086	-0.122	-0.122	0.000	0.000	0.000	0.000
300	A	497	LEU	0	-0.033	-0.013	44.142	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	498	THR	0	0.001	-0.019	44.525	-0.004	-0.004	0.000	0.000	0.000	0.000
302	A	499	PRO	0	-0.015	-0.004	46.829	0.004	0.004	0.000	0.000	0.000	0.000
303	A	500	PRO	0	-0.005	-0.014	49.757	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	501	LYS	1	0.937	0.951	50.215	0.094	0.094	0.000	0.000	0.000	0.000
305	A	502	GLY	0	0.046	0.035	51.277	0.004	0.004	0.000	0.000	0.000	0.000
306	A	503	TYR	0	-0.020	-0.013	52.884	0.001	0.001	0.000	0.000	0.000	0.000
307	A	504	GLU	-1	-0.823	-0.890	54.644	-0.068	-0.068	0.000	0.000	0.000	0.000
308	A	505	ALA	0	-0.006	-0.020	55.882	0.000	0.000	0.000	0.000	0.000	0.000
309	A	506	GLN	0	0.031	0.031	49.103	0.000	0.000	0.000	0.000	0.000	0.000
310	A	507	THR	0	-0.032	-0.019	52.381	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	508	PHE	0	0.002	-0.005	52.608	0.004	0.004	0.000	0.000	0.000	0.000
312	A	509	ASN	0	0.009	-0.005	54.601	0.002	0.002	0.000	0.000	0.000	0.000
313	A	510	TRP	0	0.030	-0.017	52.323	0.002	0.002	0.000	0.000	0.000	0.000
314	A	511	GLU	-1	-0.896	-0.937	57.416	-0.048	-0.048	0.000	0.000	0.000	0.000
315	A	512	ASN	0	0.007	-0.014	60.405	0.003	0.003	0.000	0.000	0.000	0.000
316	A	513	TYR	0	-0.066	-0.042	55.858	0.002	0.002	0.000	0.000	0.000	0.000
317	A	514	LEU	0	-0.008	-0.003	58.971	0.000	0.000	0.000	0.000	0.000	0.000
318	A	515	GLU	-1	-0.765	-0.856	61.579	-0.046	-0.046	0.000	0.000	0.000	0.000
319	A	516	LYS	1	0.757	0.853	59.362	0.069	0.069	0.000	0.000	0.000	0.000
320	A	517	THR	0	-0.080	-0.064	59.890	0.000	0.000	0.000	0.000	0.000	0.000
321	A	518	LYS	1	0.778	0.894	63.202	0.048	0.048	0.000	0.000	0.000	0.000
322	A	519	SER	0	-0.043	-0.002	60.930	0.000	0.000	0.000	0.000	0.000	0.000
323	A	520	LYS	1	0.856	0.917	61.735	0.044	0.044	0.000	0.000	0.000	0.000
324	A	521	ALA	0	0.057	0.019	57.595	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	522	ALA	0	0.006	-0.007	55.514	0.003	0.003	0.000	0.000	0.000	0.000
326	A	523	PRO	0	-0.014	-0.016	56.722	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	524	SER	0	0.071	0.012	54.866	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	525	ARG	1	0.836	0.922	54.568	0.035	0.035	0.000	0.000	0.000	0.000
329	A	526	LEU	0	-0.058	-0.016	55.452	0.002	0.002	0.000	0.000	0.000	0.000
330	A	527	PHE	0	0.006	0.016	49.941	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	528	ASN	0	0.010	-0.005	46.162	0.000	0.000	0.000	0.000	0.000	0.000
332	A	529	MET	0	-0.083	-0.026	44.660	0.002	0.002	0.000	0.000	0.000	0.000
333	A	530	ASP	-1	-0.727	-0.846	44.999	-0.065	-0.065	0.000	0.000	0.000	0.000
334	A	531	CYS	0	-0.088	-0.062	43.792	0.006	0.006	0.000	0.000	0.000	0.000
335	A	532	PRO	0	0.056	0.030	40.421	-0.004	-0.004	0.000	0.000	0.000	0.000
336	A	533	ASN	0	-0.035	-0.023	39.425	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	534	HIS	0	0.005	-0.013	36.379	0.005	0.005	0.000	0.000	0.000	0.000
338	A	535	GLY	0	0.017	0.020	34.287	0.003	0.003	0.000	0.000	0.000	0.000
339	A	536	PHE	0	0.029	0.009	29.616	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	537	LYS	1	0.926	0.939	31.508	0.040	0.040	0.000	0.000	0.000	0.000
341	A	538	VAL	0	0.093	0.044	30.940	-0.009	-0.009	0.000	0.000	0.000	0.000
342	A	539	GLY	0	-0.017	-0.012	28.433	0.013	0.013	0.000	0.000	0.000	0.000
343	A	540	MET	0	-0.109	-0.013	26.495	-0.008	-0.008	0.000	0.000	0.000	0.000
344	A	541	LYS	1	0.795	0.896	21.420	0.276	0.276	0.000	0.000	0.000	0.000
345	A	542	LEU	0	-0.013	-0.015	23.473	0.038	0.038	0.000	0.000	0.000	0.000
346	A	543	GLU	-1	-0.708	-0.835	19.239	-0.324	-0.324	0.000	0.000	0.000	0.000
347	A	544	ALA	0	0.009	-0.004	23.214	0.035	0.035	0.000	0.000	0.000	0.000
348	A	545	VAL	0	-0.011	0.002	25.450	-0.027	-0.027	0.000	0.000	0.000	0.000
349	A	546	ASP	-1	-0.816	-0.913	26.882	-0.265	-0.265	0.000	0.000	0.000	0.000
350	A	547	LEU	0	-0.101	-0.076	28.526	0.005	0.005	0.000	0.000	0.000	0.000
351	A	548	MET	0	0.017	0.024	31.719	0.012	0.012	0.000	0.000	0.000	0.000
352	A	549	GLU	-1	-0.834	-0.886	28.421	-0.309	-0.309	0.000	0.000	0.000	0.000
353	A	550	PRO	0	0.020	0.003	28.263	-0.018	-0.018	0.000	0.000	0.000	0.000
354	A	551	ARG	1	0.807	0.882	25.151	0.329	0.329	0.000	0.000	0.000	0.000
355	A	552	LEU	0	-0.024	0.020	22.931	-0.023	-0.023	0.000	0.000	0.000	0.000
356	A	553	ILE	0	0.039	0.019	22.502	0.031	0.031	0.000	0.000	0.000	0.000
357	A	554	CYS	0	0.010	0.012	21.020	-0.061	-0.061	0.000	0.000	0.000	0.000
358	A	555	VAL	0	0.018	0.013	17.705	0.050	0.050	0.000	0.000	0.000	0.000
359	A	556	ALA	0	0.016	0.016	20.965	0.000	0.000	0.000	0.000	0.000	0.000
360	A	557	THR	0	-0.036	-0.045	23.958	0.015	0.015	0.000	0.000	0.000	0.000
361	A	558	VAL	0	-0.021	0.005	26.459	0.002	0.002	0.000	0.000	0.000	0.000
362	A	559	LYS	1	0.842	0.896	30.025	0.216	0.216	0.000	0.000	0.000	0.000
363	A	560	ARG	1	0.827	0.906	32.073	0.114	0.114	0.000	0.000	0.000	0.000
364	A	561	VAL	0	-0.019	-0.012	34.640	-0.002	-0.002	0.000	0.000	0.000	0.000
365	A	562	VAL	0	-0.002	0.007	37.045	0.004	0.004	0.000	0.000	0.000	0.000
366	A	563	HIS	0	-0.032	-0.019	40.715	0.002	0.002	0.000	0.000	0.000	0.000
367	A	564	ARG	1	0.867	0.908	39.904	0.060	0.060	0.000	0.000	0.000	0.000
368	A	565	LEU	0	-0.019	0.008	38.553	-0.003	-0.003	0.000	0.000	0.000	0.000
369	A	566	LEU	0	-0.031	-0.024	32.319	0.003	0.003	0.000	0.000	0.000	0.000
370	A	567	SER	0	0.032	0.040	34.465	-0.005	-0.005	0.000	0.000	0.000	0.000
371	A	568	ILE	0	-0.031	-0.021	28.466	0.002	0.002	0.000	0.000	0.000	0.000
372	A	569	HIS	0	-0.010	-0.018	27.249	-0.009	-0.009	0.000	0.000	0.000	0.000
373	A	570	PHE	0	0.029	0.011	25.030	-0.006	-0.006	0.000	0.000	0.000	0.000
374	A	571	ASP	-1	-0.756	-0.854	21.596	-0.343	-0.343	0.000	0.000	0.000	0.000
375	A	572	GLY	0	-0.025	-0.024	22.302	-0.042	-0.042	0.000	0.000	0.000	0.000
376	A	573	TRP	0	-0.023	0.003	22.420	0.000	0.000	0.000	0.000	0.000	0.000
377	A	574	ASP	-1	-0.834	-0.920	26.288	-0.242	-0.242	0.000	0.000	0.000	0.000
378	A	575	SER	0	-0.025	-0.037	29.862	0.007	0.007	0.000	0.000	0.000	0.000
379	A	576	GLU	-1	-0.909	-0.927	32.336	-0.223	-0.223	0.000	0.000	0.000	0.000
380	A	577	TYR	0	-0.055	-0.040	29.758	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	578	ASP	-1	-0.832	-0.899	31.254	-0.216	-0.216	0.000	0.000	0.000	0.000
382	A	579	GLN	0	0.015	0.014	30.681	0.009	0.009	0.000	0.000	0.000	0.000
383	A	580	TRP	0	-0.014	-0.013	33.983	0.005	0.005	0.000	0.000	0.000	0.000
384	A	581	VAL	0	-0.015	-0.008	32.748	0.002	0.002	0.000	0.000	0.000	0.000
385	A	582	ASP	-1	-0.756	-0.884	36.179	-0.071	-0.071	0.000	0.000	0.000	0.000
386	A	583	CYS	0	-0.014	-0.005	34.950	-0.003	-0.003	0.000	0.000	0.000	0.000
387	A	584	GLU	-1	-0.861	-0.915	34.473	-0.047	-0.047	0.000	0.000	0.000	0.000
388	A	585	SER	0	-0.018	0.006	33.726	0.003	0.003	0.000	0.000	0.000	0.000
389	A	586	PRO	0	0.020	0.007	32.782	0.000	0.000	0.000	0.000	0.000	0.000
390	A	587	ASP	-1	-0.822	-0.901	30.242	-0.154	-0.154	0.000	0.000	0.000	0.000
391	A	588	ILE	0	-0.001	0.013	28.044	-0.020	-0.020	0.000	0.000	0.000	0.000
392	A	589	TYR	0	-0.008	-0.017	24.681	0.021	0.021	0.000	0.000	0.000	0.000
393	A	590	PRO	0	-0.003	0.019	23.880	-0.016	-0.016	0.000	0.000	0.000	0.000
394	A	591	VAL	0	0.046	0.017	18.367	-0.015	-0.015	0.000	0.000	0.000	0.000
395	A	592	GLY	0	0.011	-0.006	17.721	0.052	0.052	0.000	0.000	0.000	0.000
396	A	593	TRP	0	0.024	0.001	18.791	0.020	0.020	0.000	0.000	0.000	0.000
397	A	594	CYS	0	-0.053	-0.022	18.550	0.017	0.017	0.000	0.000	0.000	0.000
398	A	595	GLU	-1	-0.850	-0.901	13.340	-0.159	-0.159	0.000	0.000	0.000	0.000
399	A	596	LEU	0	-0.071	-0.033	17.003	0.034	0.034	0.000	0.000	0.000	0.000
400	A	597	THR	0	-0.024	-0.023	19.974	0.018	0.018	0.000	0.000	0.000	0.000
401	A	598	GLY	0	-0.024	0.003	18.520	0.018	0.018	0.000	0.000	0.000	0.000
402	A	599	TYR	0	-0.081	-0.051	19.496	-0.013	-0.013	0.000	0.000	0.000	0.000
403	A	600	GLN	0	0.011	-0.003	17.045	-0.061	-0.061	0.000	0.000	0.000	0.000
404	A	601	LEU	0	-0.024	-0.013	15.929	0.043	0.043	0.000	0.000	0.000	0.000
405	A	602	GLN	0	-0.043	-0.032	16.793	-0.123	-0.123	0.000	0.000	0.000	0.000
406	A	603	PRO	0	-0.003	-0.015	14.542	0.028	0.028	0.000	0.000	0.000	0.000
407	A	604	PRO	0	-0.009	0.014	16.241	0.036	0.036	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:172:GLN)