FMO DATABASE

FMODB ID: 7697K

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	407
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7123323.93477
FMO2-HF: Nuclear repulsion	6955486.26552
FMO2-HF: Total energy	-167837.66925
FMO2-MP2: Total energy	-168315.330913

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.
-4.077	-0.177	0.122	-1.45	-2.571	-0.001

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 : -0.038 / q_NPA : -0.035

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	0.005	0.005	2.881	-2.066	0.411	0.060	-1.103	-1.434	-0.001
4	A	175	LEU	0	-0.075	-0.033	3.231	0.861	2.195	0.063	-0.329	-1.068	0.000
5	A	176	VAL	0	0.023	0.014	4.387	-1.917	-1.828	-0.001	-0.018	-0.069	0.000
6	A	177	LEU	0	-0.003	-0.014	6.114	0.973	0.973	0.000	0.000	0.000	0.000
7	A	178	GLY	0	0.002	0.023	8.581	0.579	0.579	0.000	0.000	0.000	0.000
8	A	179	PHE	0	0.000	-0.020	9.342	-0.334	-0.334	0.000	0.000	0.000	0.000
9	A	180	ASP	-1	-0.815	-0.913	8.539	-0.822	-0.822	0.000	0.000	0.000	0.000
10	A	181	TRP	0	-0.027	-0.048	10.672	0.142	0.142	0.000	0.000	0.000	0.000
11	A	182	GLY	0	-0.035	-0.020	11.989	0.105	0.105	0.000	0.000	0.000	0.000
12	A	183	LYS	1	0.823	0.897	9.316	0.735	0.735	0.000	0.000	0.000	0.000
13	A	184	PHE	0	0.014	0.015	11.447	0.084	0.084	0.000	0.000	0.000	0.000
14	A	185	LEU	0	-0.017	-0.025	14.571	0.078	0.078	0.000	0.000	0.000	0.000
15	A	186	LYS	1	0.879	0.963	14.327	-0.124	-0.124	0.000	0.000	0.000	0.000
16	A	187	ASP	-1	-0.780	-0.881	14.028	-0.368	-0.368	0.000	0.000	0.000	0.000
17	A	188	HIS	0	-0.020	-0.015	16.779	0.042	0.042	0.000	0.000	0.000	0.000
18	A	189	SER	0	-0.046	-0.004	19.786	0.027	0.027	0.000	0.000	0.000	0.000
19	A	190	TYR	0	-0.006	0.015	19.363	0.026	0.026	0.000	0.000	0.000	0.000
20	A	191	LYS	1	0.875	0.944	21.984	0.161	0.161	0.000	0.000	0.000	0.000
21	A	192	ALA	0	0.018	0.008	21.715	-0.027	-0.027	0.000	0.000	0.000	0.000
22	A	193	ALA	0	0.032	0.005	23.797	0.028	0.028	0.000	0.000	0.000	0.000
23	A	194	PRO	0	-0.012	-0.014	25.652	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	195	VAL	0	0.052	0.009	25.098	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	196	SER	0	-0.022	-0.005	27.605	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	197	CYS	0	-0.043	-0.010	30.105	0.006	0.006	0.000	0.000	0.000	0.000
27	A	198	PHE	0	-0.006	-0.002	27.239	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	199	LYS	1	0.919	0.941	31.247	0.097	0.097	0.000	0.000	0.000	0.000
29	A	200	HIS	0	-0.040	0.005	29.542	0.025	0.025	0.000	0.000	0.000	0.000
30	A	201	VAL	0	-0.049	-0.007	27.270	-0.012	-0.012	0.000	0.000	0.000	0.000
31	A	202	PRO	0	0.066	0.024	26.405	0.019	0.019	0.000	0.000	0.000	0.000
32	A	203	LEU	0	-0.013	-0.005	24.868	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	204	TYR	0	0.015	0.023	29.061	0.014	0.014	0.000	0.000	0.000	0.000
34	A	205	ASP	-1	-0.901	-0.968	31.141	-0.060	-0.060	0.000	0.000	0.000	0.000
35	A	206	GLN	0	-0.100	-0.049	30.417	0.022	0.022	0.000	0.000	0.000	0.000
36	A	207	TRP	0	0.030	0.022	23.667	0.009	0.009	0.000	0.000	0.000	0.000
37	A	208	GLU	-1	-1.002	-1.031	29.537	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	209	ASP	-1	-0.869	-0.916	31.291	0.037	0.037	0.000	0.000	0.000	0.000
39	A	210	VAL	0	-0.089	-0.035	25.300	0.015	0.015	0.000	0.000	0.000	0.000
40	A	211	MET	0	0.052	0.020	28.327	-0.011	-0.011	0.000	0.000	0.000	0.000
41	A	212	LYS	1	0.905	0.930	25.324	-0.098	-0.098	0.000	0.000	0.000	0.000
42	A	213	GLY	0	-0.051	-0.025	26.338	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	214	MET	0	-0.052	0.033	26.738	0.010	0.010	0.000	0.000	0.000	0.000
44	A	215	LYS	1	0.867	0.942	25.880	-0.165	-0.165	0.000	0.000	0.000	0.000
45	A	216	VAL	0	0.051	0.039	21.863	-0.024	-0.024	0.000	0.000	0.000	0.000
46	A	217	GLU	-1	-0.800	-0.900	23.964	0.245	0.245	0.000	0.000	0.000	0.000
47	A	218	VAL	0	0.029	0.002	18.383	-0.030	-0.030	0.000	0.000	0.000	0.000
48	A	219	LEU	0	0.017	0.004	15.732	0.009	0.009	0.000	0.000	0.000	0.000
49	A	220	ASN	0	-0.037	-0.015	17.105	0.116	0.116	0.000	0.000	0.000	0.000
50	A	221	SER	0	-0.011	-0.003	11.590	0.045	0.045	0.000	0.000	0.000	0.000
51	A	222	ASP	-1	-0.847	-0.909	12.819	1.730	1.730	0.000	0.000	0.000	0.000
52	A	223	ALA	0	-0.038	-0.031	14.451	-0.185	-0.185	0.000	0.000	0.000	0.000
53	A	224	VAL	0	-0.013	-0.017	17.031	0.063	0.063	0.000	0.000	0.000	0.000
54	A	225	LEU	0	-0.008	-0.002	19.470	-0.034	-0.034	0.000	0.000	0.000	0.000
55	A	226	PRO	0	0.029	0.022	17.764	0.046	0.046	0.000	0.000	0.000	0.000
56	A	227	SER	0	0.001	-0.010	18.771	-0.088	-0.088	0.000	0.000	0.000	0.000
57	A	228	ARG	1	0.946	0.981	16.924	-0.286	-0.286	0.000	0.000	0.000	0.000
58	A	229	VAL	0	0.008	0.015	19.607	-0.059	-0.059	0.000	0.000	0.000	0.000
59	A	230	TYR	0	0.044	0.012	19.727	0.045	0.045	0.000	0.000	0.000	0.000
60	A	231	TRP	0	-0.039	-0.024	20.596	0.003	0.003	0.000	0.000	0.000	0.000
61	A	232	ILE	0	0.028	0.027	22.382	-0.025	-0.025	0.000	0.000	0.000	0.000
62	A	233	ALA	0	0.001	0.004	20.426	0.043	0.043	0.000	0.000	0.000	0.000
63	A	234	SER	0	0.018	0.002	22.417	-0.051	-0.051	0.000	0.000	0.000	0.000
64	A	235	VAL	0	0.001	0.024	22.126	0.032	0.032	0.000	0.000	0.000	0.000
65	A	236	ILE	0	-0.042	-0.024	20.822	-0.020	-0.020	0.000	0.000	0.000	0.000
66	A	237	GLN	0	0.014	-0.004	20.320	0.009	0.009	0.000	0.000	0.000	0.000
67	A	238	THR	0	0.028	0.005	21.311	0.020	0.020	0.000	0.000	0.000	0.000
68	A	239	ALA	0	-0.019	-0.007	19.312	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	240	GLY	0	0.041	0.036	20.364	-0.028	-0.028	0.000	0.000	0.000	0.000
70	A	241	TYR	0	0.022	-0.040	20.497	0.025	0.025	0.000	0.000	0.000	0.000
71	A	242	ARG	1	0.836	0.938	12.227	0.401	0.401	0.000	0.000	0.000	0.000
72	A	243	VAL	0	-0.003	-0.002	18.622	0.004	0.004	0.000	0.000	0.000	0.000
73	A	244	LEU	0	-0.020	0.001	15.807	0.029	0.029	0.000	0.000	0.000	0.000
74	A	245	LEU	0	0.002	-0.011	17.214	-0.022	-0.022	0.000	0.000	0.000	0.000
75	A	246	ARG	1	0.849	0.911	17.823	-0.276	-0.276	0.000	0.000	0.000	0.000
76	A	247	TYR	0	0.012	-0.019	15.059	-0.029	-0.029	0.000	0.000	0.000	0.000
77	A	248	GLU	-1	-0.780	-0.897	20.376	0.256	0.256	0.000	0.000	0.000	0.000
78	A	249	GLY	0	0.054	0.027	23.418	0.035	0.035	0.000	0.000	0.000	0.000
79	A	250	PHE	0	0.032	0.039	17.381	0.008	0.008	0.000	0.000	0.000	0.000
80	A	251	GLU	-1	-0.857	-0.908	22.489	0.316	0.316	0.000	0.000	0.000	0.000
81	A	252	ASN	0	0.009	-0.004	24.562	-0.019	-0.019	0.000	0.000	0.000	0.000
82	A	253	ASP	-1	-0.903	-0.945	19.436	0.592	0.592	0.000	0.000	0.000	0.000
83	A	254	ALA	0	0.007	-0.005	19.072	0.019	0.019	0.000	0.000	0.000	0.000
84	A	255	SER	0	-0.049	-0.024	15.290	0.066	0.066	0.000	0.000	0.000	0.000
85	A	256	HIS	1	0.894	0.944	13.600	-1.075	-1.075	0.000	0.000	0.000	0.000
86	A	257	ASP	-1	-0.791	-0.882	14.611	0.443	0.443	0.000	0.000	0.000	0.000
87	A	258	PHE	0	-0.024	-0.012	12.509	0.090	0.090	0.000	0.000	0.000	0.000
88	A	259	TRP	0	-0.004	0.000	12.361	-0.119	-0.119	0.000	0.000	0.000	0.000
89	A	260	CYS	0	-0.010	0.004	13.573	0.049	0.049	0.000	0.000	0.000	0.000
90	A	261	ASN	0	-0.017	0.004	16.018	0.014	0.014	0.000	0.000	0.000	0.000
91	A	262	LEU	0	0.008	-0.016	17.658	0.035	0.035	0.000	0.000	0.000	0.000
92	A	263	GLY	0	0.048	0.017	20.579	0.014	0.014	0.000	0.000	0.000	0.000
93	A	264	THR	0	-0.038	-0.008	16.169	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	265	VAL	0	0.006	-0.012	19.600	0.028	0.028	0.000	0.000	0.000	0.000
95	A	266	ASP	-1	-1.009	-1.004	16.409	0.249	0.249	0.000	0.000	0.000	0.000
96	A	267	VAL	0	0.073	0.041	19.628	0.061	0.061	0.000	0.000	0.000	0.000
97	A	268	HIS	1	0.829	0.920	21.587	-0.183	-0.183	0.000	0.000	0.000	0.000
98	A	269	PRO	0	0.065	0.043	25.177	0.019	0.019	0.000	0.000	0.000	0.000
99	A	270	ILE	0	0.016	-0.009	27.676	0.015	0.015	0.000	0.000	0.000	0.000
100	A	271	GLY	0	-0.006	0.003	29.622	-0.018	-0.018	0.000	0.000	0.000	0.000
101	A	272	TRP	0	0.003	0.004	24.994	0.003	0.003	0.000	0.000	0.000	0.000
102	A	273	CYS	0	-0.040	-0.045	26.336	0.005	0.005	0.000	0.000	0.000	0.000
103	A	274	ALA	0	-0.024	-0.001	28.794	0.001	0.001	0.000	0.000	0.000	0.000
104	A	275	ILE	0	0.004	0.008	32.488	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	276	ASN	0	-0.071	-0.043	29.055	-0.016	-0.016	0.000	0.000	0.000	0.000
106	A	277	SER	0	-0.018	0.001	29.862	0.007	0.007	0.000	0.000	0.000	0.000
107	A	278	LYS	1	0.896	0.968	24.744	-0.226	-0.226	0.000	0.000	0.000	0.000
108	A	279	ILE	0	0.016	-0.002	26.219	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	280	LEU	0	-0.034	-0.008	24.867	0.027	0.027	0.000	0.000	0.000	0.000
110	A	281	VAL	0	-0.017	-0.025	21.714	-0.013	-0.013	0.000	0.000	0.000	0.000
111	A	282	PRO	0	0.032	0.022	21.891	0.028	0.028	0.000	0.000	0.000	0.000
112	A	283	PRO	0	0.035	0.013	17.307	0.033	0.033	0.000	0.000	0.000	0.000
113	A	284	ARG	1	0.962	0.979	17.608	-0.933	-0.933	0.000	0.000	0.000	0.000
114	A	285	THR	0	-0.003	-0.006	15.932	-0.023	-0.023	0.000	0.000	0.000	0.000
115	A	286	ILE	0	0.013	0.017	18.489	-0.055	-0.055	0.000	0.000	0.000	0.000
116	A	287	HIS	0	-0.063	-0.021	21.844	-0.093	-0.093	0.000	0.000	0.000	0.000
117	A	288	ALA	0	0.014	0.002	23.836	-0.039	-0.039	0.000	0.000	0.000	0.000
118	A	289	LYS	1	0.809	0.912	24.122	-0.425	-0.425	0.000	0.000	0.000	0.000
119	A	290	PHE	0	-0.012	-0.015	27.301	-0.034	-0.034	0.000	0.000	0.000	0.000
120	A	291	THR	0	0.042	0.026	29.527	0.012	0.012	0.000	0.000	0.000	0.000
121	A	292	ASP	-1	-0.876	-0.955	31.962	0.216	0.216	0.000	0.000	0.000	0.000
122	A	293	TRP	0	0.011	-0.006	25.259	-0.012	-0.012	0.000	0.000	0.000	0.000
123	A	294	LYS	1	0.973	0.995	30.420	-0.189	-0.189	0.000	0.000	0.000	0.000
124	A	295	GLY	0	0.036	0.017	32.622	-0.011	-0.011	0.000	0.000	0.000	0.000
125	A	296	TYR	0	-0.068	-0.058	27.493	-0.014	-0.014	0.000	0.000	0.000	0.000
126	A	297	LEU	0	0.005	-0.012	26.813	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	298	MET	0	-0.030	-0.008	30.892	-0.013	-0.013	0.000	0.000	0.000	0.000
128	A	299	LYS	1	0.948	0.965	34.496	-0.180	-0.180	0.000	0.000	0.000	0.000
129	A	300	ARG	1	0.822	0.902	27.343	-0.251	-0.251	0.000	0.000	0.000	0.000
130	A	301	LEU	0	-0.023	-0.004	29.707	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	302	VAL	0	-0.016	0.012	33.047	-0.013	-0.013	0.000	0.000	0.000	0.000
132	A	303	GLY	0	-0.012	-0.012	36.500	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	304	SER	0	-0.026	-0.011	31.411	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	305	ARG	1	0.984	1.001	32.098	-0.067	-0.067	0.000	0.000	0.000	0.000
135	A	306	THR	0	-0.006	-0.030	28.367	0.015	0.015	0.000	0.000	0.000	0.000
136	A	307	LEU	0	0.013	-0.011	24.632	-0.010	-0.010	0.000	0.000	0.000	0.000
137	A	308	PRO	0	0.032	0.017	29.092	0.007	0.007	0.000	0.000	0.000	0.000
138	A	309	VAL	0	0.007	-0.005	30.950	0.006	0.006	0.000	0.000	0.000	0.000
139	A	310	ASP	-1	-0.915	-0.961	32.077	0.012	0.012	0.000	0.000	0.000	0.000
140	A	311	PHE	0	0.002	0.024	24.937	-0.013	-0.013	0.000	0.000	0.000	0.000
141	A	312	HIS	0	0.059	0.010	23.117	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	313	ILE	0	-0.020	-0.003	27.459	-0.014	-0.014	0.000	0.000	0.000	0.000
143	A	314	LYS	1	0.963	0.959	30.788	0.000	0.000	0.000	0.000	0.000	0.000
144	A	315	MET	0	-0.006	0.016	24.155	-0.015	-0.015	0.000	0.000	0.000	0.000
145	A	316	VAL	0	0.003	0.002	26.805	-0.018	-0.018	0.000	0.000	0.000	0.000
146	A	317	GLU	-1	-0.871	-0.931	29.140	-0.061	-0.061	0.000	0.000	0.000	0.000
147	A	318	SER	0	-0.081	-0.032	30.618	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	319	MET	0	-0.022	-0.011	24.890	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	320	LYS	1	0.832	0.927	30.457	0.061	0.061	0.000	0.000	0.000	0.000
150	A	321	TYR	0	0.050	0.009	29.056	0.002	0.002	0.000	0.000	0.000	0.000
151	A	322	PRO	0	0.002	-0.008	34.499	0.002	0.002	0.000	0.000	0.000	0.000
152	A	323	PHE	0	0.026	0.005	35.904	0.003	0.003	0.000	0.000	0.000	0.000
153	A	324	ARG	1	0.904	0.935	33.891	0.123	0.123	0.000	0.000	0.000	0.000
154	A	325	GLN	0	0.038	0.011	34.400	0.012	0.012	0.000	0.000	0.000	0.000
155	A	326	GLY	0	-0.003	0.001	36.511	0.010	0.010	0.000	0.000	0.000	0.000
156	A	327	MET	0	-0.063	-0.003	39.600	0.006	0.006	0.000	0.000	0.000	0.000
157	A	328	ARG	1	0.818	0.880	40.828	0.104	0.104	0.000	0.000	0.000	0.000
158	A	329	LEU	0	-0.040	-0.012	39.252	0.007	0.007	0.000	0.000	0.000	0.000
159	A	330	GLU	-1	-0.749	-0.876	43.676	-0.111	-0.111	0.000	0.000	0.000	0.000
160	A	331	VAL	0	-0.003	-0.001	38.851	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	332	VAL	0	0.012	-0.005	41.343	0.004	0.004	0.000	0.000	0.000	0.000
162	A	333	ASP	-1	-0.819	-0.882	41.495	-0.174	-0.174	0.000	0.000	0.000	0.000
163	A	334	LYS	1	0.891	0.906	36.135	0.240	0.240	0.000	0.000	0.000	0.000
164	A	335	SER	0	-0.066	-0.050	40.544	0.001	0.001	0.000	0.000	0.000	0.000
165	A	336	GLN	0	-0.029	-0.021	42.821	0.004	0.004	0.000	0.000	0.000	0.000
166	A	337	VAL	0	0.042	0.028	42.288	0.005	0.005	0.000	0.000	0.000	0.000
167	A	338	SER	0	-0.005	0.009	45.191	0.003	0.003	0.000	0.000	0.000	0.000
168	A	339	ARG	1	0.794	0.880	46.872	0.145	0.145	0.000	0.000	0.000	0.000
169	A	340	THR	0	-0.019	-0.040	45.630	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	341	ARG	1	0.854	0.915	41.862	0.177	0.177	0.000	0.000	0.000	0.000
171	A	342	MET	0	-0.009	0.020	44.483	0.000	0.000	0.000	0.000	0.000	0.000
172	A	343	ALA	0	0.012	-0.001	39.596	-0.007	-0.007	0.000	0.000	0.000	0.000
173	A	344	VAL	0	-0.010	0.002	39.566	0.010	0.010	0.000	0.000	0.000	0.000
174	A	345	VAL	0	-0.024	-0.017	35.026	-0.012	-0.012	0.000	0.000	0.000	0.000
175	A	346	ASP	-1	-0.811	-0.917	32.064	-0.241	-0.241	0.000	0.000	0.000	0.000
176	A	347	THR	0	-0.018	0.000	27.730	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	348	VAL	0	-0.058	-0.032	30.668	0.003	0.003	0.000	0.000	0.000	0.000
178	A	349	ILE	0	0.011	0.002	22.762	0.003	0.003	0.000	0.000	0.000	0.000
179	A	350	GLY	0	0.048	0.026	26.444	-0.009	-0.009	0.000	0.000	0.000	0.000
180	A	351	GLY	0	-0.041	-0.022	27.315	0.005	0.005	0.000	0.000	0.000	0.000
181	A	352	ARG	1	0.850	0.936	26.624	0.305	0.305	0.000	0.000	0.000	0.000
182	A	353	LEU	0	-0.047	-0.025	30.098	0.004	0.004	0.000	0.000	0.000	0.000
183	A	354	ARG	1	0.844	0.903	29.530	0.283	0.283	0.000	0.000	0.000	0.000
184	A	355	LEU	0	-0.062	-0.037	32.168	0.018	0.018	0.000	0.000	0.000	0.000
185	A	356	LEU	0	0.080	0.046	34.264	-0.012	-0.012	0.000	0.000	0.000	0.000
186	A	357	TYR	0	-0.054	-0.018	37.609	0.013	0.013	0.000	0.000	0.000	0.000
187	A	358	GLU	-1	-0.821	-0.915	41.000	-0.125	-0.125	0.000	0.000	0.000	0.000
188	A	359	ASP	-1	-0.750	-0.875	44.073	-0.137	-0.137	0.000	0.000	0.000	0.000
189	A	360	GLY	0	-0.146	-0.098	41.475	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	361	ASP	-1	-0.881	-0.936	38.533	-0.188	-0.188	0.000	0.000	0.000	0.000
191	A	362	SER	0	-0.022	-0.011	37.021	-0.008	-0.008	0.000	0.000	0.000	0.000
192	A	363	ASP	-1	-0.973	-0.984	33.629	-0.285	-0.285	0.000	0.000	0.000	0.000
193	A	364	ASP	-1	-0.850	-0.882	33.920	-0.250	-0.250	0.000	0.000	0.000	0.000
194	A	365	ASP	-1	-0.855	-0.904	31.217	-0.300	-0.300	0.000	0.000	0.000	0.000
195	A	366	PHE	0	-0.006	-0.025	33.977	0.000	0.000	0.000	0.000	0.000	0.000
196	A	367	TRP	0	0.076	0.036	27.016	0.006	0.006	0.000	0.000	0.000	0.000
197	A	368	CYS	0	-0.045	-0.007	31.876	0.010	0.010	0.000	0.000	0.000	0.000
198	A	369	HIS	0	0.129	0.074	30.438	0.003	0.003	0.000	0.000	0.000	0.000
199	A	370	MET	0	0.004	-0.003	33.054	0.015	0.015	0.000	0.000	0.000	0.000
200	A	371	TRP	0	-0.057	-0.054	35.312	0.014	0.014	0.000	0.000	0.000	0.000
201	A	372	SER	0	0.033	0.031	36.041	0.007	0.007	0.000	0.000	0.000	0.000
202	A	373	PRO	0	-0.009	-0.011	37.573	0.007	0.007	0.000	0.000	0.000	0.000
203	A	374	LEU	0	0.011	0.002	37.194	0.008	0.008	0.000	0.000	0.000	0.000
204	A	375	ILE	0	-0.003	0.013	38.001	0.002	0.002	0.000	0.000	0.000	0.000
205	A	376	HIS	1	0.879	0.930	41.441	0.134	0.134	0.000	0.000	0.000	0.000
206	A	377	PRO	0	0.006	0.030	44.716	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	378	VAL	0	0.061	0.026	46.536	0.001	0.001	0.000	0.000	0.000	0.000
208	A	379	GLY	0	-0.034	-0.010	48.878	0.005	0.005	0.000	0.000	0.000	0.000
209	A	380	TRP	0	-0.065	-0.027	48.357	0.003	0.003	0.000	0.000	0.000	0.000
210	A	381	SER	0	0.000	-0.015	49.375	0.002	0.002	0.000	0.000	0.000	0.000
211	A	382	ARG	1	0.946	0.969	51.659	0.095	0.095	0.000	0.000	0.000	0.000
212	A	383	ARG	1	0.906	0.975	51.469	0.087	0.087	0.000	0.000	0.000	0.000
213	A	384	VAL	0	-0.042	-0.024	51.536	0.003	0.003	0.000	0.000	0.000	0.000
214	A	385	GLY	0	0.058	0.034	54.832	0.002	0.002	0.000	0.000	0.000	0.000
215	A	386	HIS	0	-0.037	-0.031	48.344	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	387	GLY	0	0.022	0.017	52.605	0.002	0.002	0.000	0.000	0.000	0.000
217	A	388	ILE	0	-0.029	0.029	49.317	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	389	LYS	1	0.914	0.956	45.457	0.149	0.149	0.000	0.000	0.000	0.000
219	A	390	MET	0	-0.011	0.004	50.464	0.005	0.005	0.000	0.000	0.000	0.000
220	A	408	CYS	0	0.020	0.005	44.531	0.000	0.000	0.000	0.000	0.000	0.000
221	A	409	ASP	-1	-0.818	-0.877	44.637	-0.109	-0.109	0.000	0.000	0.000	0.000
222	A	410	ALA	0	0.000	-0.012	42.225	0.004	0.004	0.000	0.000	0.000	0.000
223	A	411	VAL	0	0.038	0.010	44.364	0.002	0.002	0.000	0.000	0.000	0.000
224	A	412	PRO	0	0.056	0.005	45.585	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	413	TYR	0	-0.048	-0.026	44.556	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	414	LEU	0	0.005	0.015	40.857	0.002	0.002	0.000	0.000	0.000	0.000
227	A	415	PHE	0	0.017	0.027	40.838	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	416	LYS	1	0.930	0.976	38.902	0.118	0.118	0.000	0.000	0.000	0.000
229	A	417	LYS	1	0.846	0.918	42.010	0.092	0.092	0.000	0.000	0.000	0.000
230	A	418	VAL	0	-0.004	0.004	44.736	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	419	ARG	1	0.942	0.972	41.828	0.105	0.105	0.000	0.000	0.000	0.000
232	A	420	ALA	0	0.034	0.020	48.191	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	421	VAL	0	0.008	-0.005	51.214	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	422	TYR	0	-0.017	-0.007	53.482	0.002	0.002	0.000	0.000	0.000	0.000
235	A	423	THR	0	-0.023	-0.024	56.307	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	424	GLU	-1	-0.897	-0.917	58.844	-0.045	-0.045	0.000	0.000	0.000	0.000
237	A	425	GLY	0	0.021	0.003	62.302	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	426	GLY	0	-0.027	-0.013	63.184	0.000	0.000	0.000	0.000	0.000	0.000
239	A	427	TRP	0	0.039	0.029	54.138	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	428	PHE	0	0.038	-0.001	52.834	0.001	0.001	0.000	0.000	0.000	0.000
241	A	429	GLU	-1	-0.892	-0.954	58.114	-0.061	-0.061	0.000	0.000	0.000	0.000
242	A	430	GLU	-1	-0.876	-0.956	58.888	-0.079	-0.079	0.000	0.000	0.000	0.000
243	A	431	GLY	0	-0.023	-0.011	58.814	0.003	0.003	0.000	0.000	0.000	0.000
244	A	432	MET	0	-0.082	-0.001	57.738	0.000	0.000	0.000	0.000	0.000	0.000
245	A	433	LYS	1	0.883	0.951	55.611	0.084	0.084	0.000	0.000	0.000	0.000
246	A	434	LEU	0	-0.040	-0.029	50.142	0.004	0.004	0.000	0.000	0.000	0.000
247	A	435	GLU	-1	-0.709	-0.853	47.922	-0.105	-0.105	0.000	0.000	0.000	0.000
248	A	436	ALA	0	0.008	0.002	46.055	0.003	0.003	0.000	0.000	0.000	0.000
249	A	437	ILE	0	-0.016	0.003	39.269	0.000	0.000	0.000	0.000	0.000	0.000
250	A	438	ASP	-1	-0.827	-0.905	42.000	-0.157	-0.157	0.000	0.000	0.000	0.000
251	A	439	PRO	0	-0.044	-0.031	40.272	-0.009	-0.009	0.000	0.000	0.000	0.000
252	A	440	LEU	0	-0.037	-0.017	39.073	-0.010	-0.010	0.000	0.000	0.000	0.000
253	A	441	ASN	0	-0.042	-0.010	38.153	-0.018	-0.018	0.000	0.000	0.000	0.000
254	A	442	LEU	0	0.070	0.024	34.976	0.008	0.008	0.000	0.000	0.000	0.000
255	A	443	GLY	0	0.052	0.038	36.596	0.004	0.004	0.000	0.000	0.000	0.000
256	A	444	ASN	0	-0.029	-0.010	37.152	0.005	0.005	0.000	0.000	0.000	0.000
257	A	445	ILE	0	0.004	-0.004	40.968	0.001	0.001	0.000	0.000	0.000	0.000
258	A	446	CYS	0	-0.007	0.010	43.665	0.002	0.002	0.000	0.000	0.000	0.000
259	A	447	VAL	0	0.006	0.014	46.863	0.004	0.004	0.000	0.000	0.000	0.000
260	A	448	ALA	0	-0.006	-0.003	49.517	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	449	THR	0	-0.021	-0.009	51.527	0.007	0.007	0.000	0.000	0.000	0.000
262	A	450	VAL	0	-0.015	-0.007	53.544	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	451	CYS	0	-0.018	-0.017	50.112	0.001	0.001	0.000	0.000	0.000	0.000
264	A	452	LYS	1	0.916	0.961	55.517	0.089	0.089	0.000	0.000	0.000	0.000
265	A	453	VAL	0	0.001	0.019	55.427	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	454	LEU	0	-0.089	-0.047	52.105	0.001	0.001	0.000	0.000	0.000	0.000
267	A	455	LEU	0	0.015	0.012	55.989	0.003	0.003	0.000	0.000	0.000	0.000
268	A	456	ASP	-1	-0.862	-0.949	52.765	-0.082	-0.082	0.000	0.000	0.000	0.000
269	A	457	GLY	0	0.008	0.013	52.582	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	458	TYR	0	-0.025	-0.015	46.834	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	459	LEU	0	0.005	0.016	50.818	0.004	0.004	0.000	0.000	0.000	0.000
272	A	460	MET	0	-0.026	0.010	49.864	-0.005	-0.005	0.000	0.000	0.000	0.000
273	A	461	ILE	0	0.003	0.001	49.062	0.004	0.004	0.000	0.000	0.000	0.000
274	A	463	VAL	0	0.098	0.052	46.509	0.003	0.003	0.000	0.000	0.000	0.000
275	A	464	ASP	-1	-0.828	-0.902	49.995	-0.102	-0.102	0.000	0.000	0.000	0.000
276	A	473	ASP	-1	-0.931	-0.976	48.115	-0.123	-0.123	0.000	0.000	0.000	0.000
277	A	474	TRP	0	-0.017	-0.014	48.180	0.000	0.000	0.000	0.000	0.000	0.000
278	A	475	PHE	0	0.056	0.023	41.625	-0.005	-0.005	0.000	0.000	0.000	0.000
279	A	476	CYS	0	-0.029	-0.005	46.964	0.007	0.007	0.000	0.000	0.000	0.000
280	A	477	TYR	0	0.024	-0.012	42.405	-0.007	-0.007	0.000	0.000	0.000	0.000
281	A	478	HIS	0	0.003	0.024	46.455	0.003	0.003	0.000	0.000	0.000	0.000
282	A	479	ALA	0	0.042	0.013	48.074	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	480	SER	0	-0.085	-0.095	47.225	0.000	0.000	0.000	0.000	0.000	0.000
284	A	481	SER	0	-0.067	-0.018	44.211	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	482	HIS	0	0.049	0.018	41.584	0.010	0.010	0.000	0.000	0.000	0.000
286	A	483	ALA	0	-0.013	0.003	41.502	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	484	ILE	0	-0.025	-0.006	43.157	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	485	PHE	0	0.013	-0.006	42.362	0.002	0.002	0.000	0.000	0.000	0.000
289	A	486	PRO	0	0.029	0.021	48.549	0.000	0.000	0.000	0.000	0.000	0.000
290	A	487	ALA	0	0.053	0.027	51.182	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	488	THR	0	-0.104	-0.055	52.157	0.005	0.005	0.000	0.000	0.000	0.000
292	A	489	PHE	0	-0.008	0.006	43.761	0.002	0.002	0.000	0.000	0.000	0.000
293	A	490	CYS	0	0.006	0.001	45.901	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	491	GLN	0	0.018	0.009	46.924	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	492	LYS	1	0.818	0.911	48.847	0.083	0.083	0.000	0.000	0.000	0.000
296	A	493	ASN	0	-0.065	-0.039	44.345	0.005	0.005	0.000	0.000	0.000	0.000
297	A	494	ASP	-1	-0.868	-0.921	43.884	-0.105	-0.105	0.000	0.000	0.000	0.000
298	A	495	ILE	0	-0.095	-0.038	41.437	-0.008	-0.008	0.000	0.000	0.000	0.000
299	A	496	GLU	-1	-0.905	-0.950	41.502	-0.145	-0.145	0.000	0.000	0.000	0.000
300	A	497	LEU	0	-0.032	-0.014	43.854	-0.004	-0.004	0.000	0.000	0.000	0.000
301	A	498	THR	0	-0.003	-0.017	44.188	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	499	PRO	0	-0.024	-0.003	46.555	0.004	0.004	0.000	0.000	0.000	0.000
303	A	500	PRO	0	-0.004	-0.013	49.493	-0.004	-0.004	0.000	0.000	0.000	0.000
304	A	501	LYS	1	0.961	0.970	50.149	0.121	0.121	0.000	0.000	0.000	0.000
305	A	502	GLY	0	0.075	0.042	50.976	0.005	0.005	0.000	0.000	0.000	0.000
306	A	503	TYR	0	-0.034	-0.013	52.499	0.001	0.001	0.000	0.000	0.000	0.000
307	A	504	GLU	-1	-0.840	-0.896	54.354	-0.083	-0.083	0.000	0.000	0.000	0.000
308	A	505	ALA	0	0.007	-0.015	55.355	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	506	GLN	0	0.010	0.024	48.935	0.001	0.001	0.000	0.000	0.000	0.000
310	A	507	THR	0	-0.036	-0.024	52.041	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	508	PHE	0	0.021	0.006	52.354	0.004	0.004	0.000	0.000	0.000	0.000
312	A	509	ASN	0	0.018	-0.009	54.295	0.002	0.002	0.000	0.000	0.000	0.000
313	A	510	TRP	0	0.030	-0.001	52.057	0.003	0.003	0.000	0.000	0.000	0.000
314	A	511	GLU	-1	-0.908	-0.938	57.139	-0.063	-0.063	0.000	0.000	0.000	0.000
315	A	512	ASN	0	0.025	-0.011	60.174	0.004	0.004	0.000	0.000	0.000	0.000
316	A	513	TYR	0	-0.073	-0.027	55.791	0.001	0.001	0.000	0.000	0.000	0.000
317	A	514	LEU	0	-0.024	0.000	58.819	0.000	0.000	0.000	0.000	0.000	0.000
318	A	515	GLU	-1	-0.777	-0.865	61.330	-0.060	-0.060	0.000	0.000	0.000	0.000
319	A	516	LYS	1	0.771	0.853	59.425	0.085	0.085	0.000	0.000	0.000	0.000
320	A	517	THR	0	-0.088	-0.069	59.544	0.001	0.001	0.000	0.000	0.000	0.000
321	A	518	LYS	1	0.784	0.905	62.965	0.062	0.062	0.000	0.000	0.000	0.000
322	A	519	SER	0	-0.016	0.008	60.652	0.000	0.000	0.000	0.000	0.000	0.000
323	A	520	LYS	1	0.879	0.923	61.467	0.066	0.066	0.000	0.000	0.000	0.000
324	A	521	ALA	0	0.051	0.018	57.307	-0.003	-0.003	0.000	0.000	0.000	0.000
325	A	522	ALA	0	-0.007	-0.006	55.276	0.003	0.003	0.000	0.000	0.000	0.000
326	A	523	PRO	0	-0.018	-0.016	56.464	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	524	SER	0	0.079	0.011	54.603	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	525	ARG	1	0.846	0.920	54.330	0.058	0.058	0.000	0.000	0.000	0.000
329	A	526	LEU	0	-0.056	-0.017	55.249	0.001	0.001	0.000	0.000	0.000	0.000
330	A	527	PHE	0	0.011	0.018	49.888	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	528	ASN	0	0.016	-0.004	45.742	0.001	0.001	0.000	0.000	0.000	0.000
332	A	529	MET	0	-0.093	-0.034	44.406	0.002	0.002	0.000	0.000	0.000	0.000
333	A	530	ASP	-1	-0.731	-0.859	44.859	-0.094	-0.094	0.000	0.000	0.000	0.000
334	A	531	CYS	0	-0.081	-0.054	43.867	0.007	0.007	0.000	0.000	0.000	0.000
335	A	532	PRO	0	0.057	0.029	40.244	-0.006	-0.006	0.000	0.000	0.000	0.000
336	A	533	ASN	0	-0.039	-0.024	39.152	-0.003	-0.003	0.000	0.000	0.000	0.000
337	A	534	HIS	0	-0.004	-0.031	36.168	0.002	0.002	0.000	0.000	0.000	0.000
338	A	535	GLY	0	0.016	0.018	34.067	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	536	PHE	0	0.025	0.014	29.487	-0.003	-0.003	0.000	0.000	0.000	0.000
340	A	537	LYS	1	0.939	0.943	31.221	0.088	0.088	0.000	0.000	0.000	0.000
341	A	538	VAL	0	0.080	0.046	30.624	-0.013	-0.013	0.000	0.000	0.000	0.000
342	A	539	GLY	0	-0.017	-0.015	28.068	0.015	0.015	0.000	0.000	0.000	0.000
343	A	540	MET	0	-0.098	-0.014	26.145	-0.011	-0.011	0.000	0.000	0.000	0.000
344	A	541	LYS	1	0.873	0.961	21.005	0.349	0.349	0.000	0.000	0.000	0.000
345	A	542	LEU	0	-0.015	-0.012	23.225	0.040	0.040	0.000	0.000	0.000	0.000
346	A	543	GLU	-1	-0.724	-0.856	18.888	-0.524	-0.524	0.000	0.000	0.000	0.000
347	A	544	ALA	0	0.012	0.005	22.999	0.041	0.041	0.000	0.000	0.000	0.000
348	A	545	VAL	0	-0.007	0.004	25.232	-0.033	-0.033	0.000	0.000	0.000	0.000
349	A	546	ASP	-1	-0.811	-0.921	26.783	-0.344	-0.344	0.000	0.000	0.000	0.000
350	A	547	LEU	0	-0.113	-0.077	28.378	0.003	0.003	0.000	0.000	0.000	0.000
351	A	548	MET	0	0.024	0.022	31.653	0.013	0.013	0.000	0.000	0.000	0.000
352	A	549	GLU	-1	-0.904	-0.935	27.840	-0.406	-0.406	0.000	0.000	0.000	0.000
353	A	550	PRO	0	0.031	0.004	28.174	-0.026	-0.026	0.000	0.000	0.000	0.000
354	A	551	ARG	1	0.879	0.940	24.584	0.463	0.463	0.000	0.000	0.000	0.000
355	A	552	LEU	0	-0.033	0.030	22.778	-0.043	-0.043	0.000	0.000	0.000	0.000
356	A	553	ILE	0	0.032	0.014	22.121	0.042	0.042	0.000	0.000	0.000	0.000
357	A	554	CYS	0	0.007	0.013	20.863	-0.079	-0.079	0.000	0.000	0.000	0.000
358	A	555	VAL	0	0.008	0.007	17.365	0.056	0.056	0.000	0.000	0.000	0.000
359	A	556	ALA	0	0.027	0.025	20.677	0.010	0.010	0.000	0.000	0.000	0.000
360	A	557	THR	0	-0.043	-0.051	23.648	0.012	0.012	0.000	0.000	0.000	0.000
361	A	558	VAL	0	-0.035	-0.004	26.128	0.005	0.005	0.000	0.000	0.000	0.000
362	A	559	LYS	1	0.907	0.950	29.705	0.249	0.249	0.000	0.000	0.000	0.000
363	A	560	ARG	1	0.814	0.897	31.719	0.148	0.148	0.000	0.000	0.000	0.000
364	A	561	VAL	0	-0.012	-0.012	34.313	-0.005	-0.005	0.000	0.000	0.000	0.000
365	A	562	VAL	0	-0.003	0.009	36.733	0.007	0.007	0.000	0.000	0.000	0.000
366	A	563	HIS	0	-0.030	-0.011	40.407	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	564	ARG	1	0.842	0.892	39.749	0.107	0.107	0.000	0.000	0.000	0.000
368	A	565	LEU	0	-0.013	0.016	38.308	-0.007	-0.007	0.000	0.000	0.000	0.000
369	A	566	LEU	0	-0.040	-0.029	31.922	0.004	0.004	0.000	0.000	0.000	0.000
370	A	567	SER	0	0.026	0.035	34.152	-0.005	-0.005	0.000	0.000	0.000	0.000
371	A	568	ILE	0	-0.028	-0.016	28.109	0.002	0.002	0.000	0.000	0.000	0.000
372	A	569	HIS	0	-0.051	-0.050	26.348	-0.010	-0.010	0.000	0.000	0.000	0.000
373	A	570	PHE	0	0.020	0.005	24.737	-0.014	-0.014	0.000	0.000	0.000	0.000
374	A	571	ASP	-1	-0.809	-0.905	21.239	-0.418	-0.418	0.000	0.000	0.000	0.000
375	A	572	GLY	0	-0.033	-0.026	21.965	-0.051	-0.051	0.000	0.000	0.000	0.000
376	A	573	TRP	0	-0.016	0.006	22.563	0.006	0.006	0.000	0.000	0.000	0.000
377	A	574	ASP	-1	-0.841	-0.926	25.974	-0.269	-0.269	0.000	0.000	0.000	0.000
378	A	575	SER	0	-0.034	-0.049	29.531	0.007	0.007	0.000	0.000	0.000	0.000
379	A	576	GLU	-1	-0.946	-0.953	32.007	-0.262	-0.262	0.000	0.000	0.000	0.000
380	A	577	TYR	0	-0.029	-0.017	29.486	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	578	ASP	-1	-0.805	-0.891	30.690	-0.275	-0.275	0.000	0.000	0.000	0.000
382	A	579	GLN	0	0.016	0.013	30.449	0.004	0.004	0.000	0.000	0.000	0.000
383	A	580	TRP	0	-0.006	-0.011	33.733	0.004	0.004	0.000	0.000	0.000	0.000
384	A	581	VAL	0	-0.022	-0.009	32.417	0.000	0.000	0.000	0.000	0.000	0.000
385	A	582	ASP	-1	-0.770	-0.899	35.937	-0.122	-0.122	0.000	0.000	0.000	0.000
386	A	583	CYS	0	-0.026	-0.004	34.725	-0.006	-0.006	0.000	0.000	0.000	0.000
387	A	584	GLU	-1	-0.896	-0.944	34.279	-0.105	-0.105	0.000	0.000	0.000	0.000
388	A	585	SER	0	-0.024	0.001	33.192	0.000	0.000	0.000	0.000	0.000	0.000
389	A	586	PRO	0	0.031	0.008	32.662	-0.003	-0.003	0.000	0.000	0.000	0.000
390	A	587	ASP	-1	-0.877	-0.924	30.132	-0.241	-0.241	0.000	0.000	0.000	0.000
391	A	588	ILE	0	0.003	0.009	27.860	-0.024	-0.024	0.000	0.000	0.000	0.000
392	A	589	TYR	0	-0.028	-0.036	24.414	0.022	0.022	0.000	0.000	0.000	0.000
393	A	590	PRO	0	0.009	0.020	23.581	-0.015	-0.015	0.000	0.000	0.000	0.000
394	A	591	VAL	0	0.043	0.019	18.053	-0.025	-0.025	0.000	0.000	0.000	0.000
395	A	592	GLY	0	0.003	-0.014	17.620	0.058	0.058	0.000	0.000	0.000	0.000
396	A	593	TRP	0	0.024	0.009	18.687	0.009	0.009	0.000	0.000	0.000	0.000
397	A	594	CYS	0	-0.039	-0.016	18.386	0.018	0.018	0.000	0.000	0.000	0.000
398	A	595	GLU	-1	-0.845	-0.911	13.182	-0.464	-0.464	0.000	0.000	0.000	0.000
399	A	596	LEU	0	-0.077	-0.033	16.997	0.029	0.029	0.000	0.000	0.000	0.000
400	A	597	THR	0	-0.065	-0.033	20.014	0.019	0.019	0.000	0.000	0.000	0.000
401	A	598	GLY	0	0.011	0.016	18.604	0.021	0.021	0.000	0.000	0.000	0.000
402	A	599	TYR	0	-0.094	-0.070	19.556	-0.024	-0.024	0.000	0.000	0.000	0.000
403	A	600	GLN	0	0.003	-0.008	16.827	-0.092	-0.092	0.000	0.000	0.000	0.000
404	A	601	LEU	0	-0.021	-0.009	15.887	0.066	0.066	0.000	0.000	0.000	0.000
405	A	602	GLN	0	-0.032	-0.030	16.705	-0.157	-0.157	0.000	0.000	0.000	0.000
406	A	603	PRO	0	-0.001	-0.015	14.327	0.037	0.037	0.000	0.000	0.000	0.000
407	A	604	PRO	0	-0.012	0.016	15.860	0.046	0.046	0.000	0.000	0.000	0.000

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