FMO DATABASE

FMODB ID: 52ZMZ

Calculation Name: 4U1F-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4U1F

Chain ID: A

ChEMBL ID:

UniProt ID: P06103

Base Structure: X-ray

Registration Date: 2023-06-21

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	480
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9091209.27037
FMO2-HF: Nuclear repulsion	8899401.021508
FMO2-HF: Total energy	-191808.248862
FMO2-MP2: Total energy	-192371.937875

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:146:PRO)

Summations of interaction energy for fragment #1(A:146:PRO)

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.
-2.914	2.478	1.834	-2.612	-4.614	-0.004

Interaction energy analysis for fragmet #1(A:146:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.072 / q_NPA : 0.014

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	148	SER	0	0.020	0.007	3.214	-2.107	0.278	0.130	-1.112	-1.403	-0.001
4	A	149	SER	0	0.069	0.030	2.340	-1.362	0.534	1.685	-1.201	-2.379	-0.002
5	A	150	LEU	0	-0.065	-0.020	3.141	0.220	1.208	0.020	-0.291	-0.717	-0.001
6	A	151	LYS	1	0.890	0.933	5.269	0.841	0.964	-0.001	-0.008	-0.115	0.000
7	A	152	SER	0	-0.002	-0.009	6.856	0.372	0.372	0.000	0.000	0.000	0.000
8	A	153	TRP	0	0.030	0.023	8.557	0.119	0.119	0.000	0.000	0.000	0.000
9	A	154	LEU	0	-0.041	-0.020	11.704	0.099	0.099	0.000	0.000	0.000	0.000
10	A	155	MET	0	-0.062	-0.027	10.865	0.073	0.073	0.000	0.000	0.000	0.000
11	A	156	ASP	-1	-0.735	-0.841	13.508	-0.332	-0.332	0.000	0.000	0.000	0.000
12	A	157	ASP	-1	-0.920	-0.960	16.074	-0.234	-0.234	0.000	0.000	0.000	0.000
13	A	158	LYS	1	0.810	0.902	18.579	0.249	0.249	0.000	0.000	0.000	0.000
14	A	159	VAL	0	-0.049	-0.018	19.429	0.023	0.023	0.000	0.000	0.000	0.000
15	A	160	ARG	1	0.687	0.795	18.504	0.323	0.323	0.000	0.000	0.000	0.000
16	A	161	ASP	-1	-0.836	-0.921	18.827	-0.241	-0.241	0.000	0.000	0.000	0.000
17	A	162	GLN	0	-0.015	-0.020	14.195	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	163	PHE	0	-0.041	-0.015	18.755	0.022	0.022	0.000	0.000	0.000	0.000
19	A	164	VAL	0	-0.009	-0.005	19.050	-0.015	-0.015	0.000	0.000	0.000	0.000
20	A	165	LEU	0	-0.024	-0.004	20.960	0.015	0.015	0.000	0.000	0.000	0.000
21	A	166	GLN	0	-0.021	-0.037	23.178	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	167	ASP	-1	-0.831	-0.907	25.561	-0.059	-0.059	0.000	0.000	0.000	0.000
23	A	168	ASP	-1	-0.986	-0.989	28.263	-0.020	-0.020	0.000	0.000	0.000	0.000
24	A	169	VAL	0	0.017	0.018	27.840	0.005	0.005	0.000	0.000	0.000	0.000
25	A	170	LYS	1	0.870	0.941	24.460	0.072	0.072	0.000	0.000	0.000	0.000
26	A	171	THR	0	-0.052	-0.030	19.730	0.009	0.009	0.000	0.000	0.000	0.000
27	A	172	SER	0	-0.001	-0.002	20.578	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	173	VAL	0	-0.011	-0.003	15.627	0.013	0.013	0.000	0.000	0.000	0.000
29	A	174	PHE	0	0.020	0.001	18.749	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	175	TRP	0	0.042	0.033	14.487	-0.022	-0.022	0.000	0.000	0.000	0.000
31	A	176	ASN	0	-0.062	-0.028	20.253	0.030	0.030	0.000	0.000	0.000	0.000
32	A	177	SER	0	-0.025	-0.034	23.170	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	178	MET	0	0.001	0.025	24.835	0.014	0.014	0.000	0.000	0.000	0.000
34	A	179	PHE	0	-0.052	-0.025	27.146	0.014	0.014	0.000	0.000	0.000	0.000
35	A	180	ASN	0	-0.056	-0.025	27.810	0.004	0.004	0.000	0.000	0.000	0.000
36	A	181	GLU	-1	-0.729	-0.853	23.454	-0.183	-0.183	0.000	0.000	0.000	0.000
37	A	182	GLU	-1	-0.900	-0.936	23.775	-0.171	-0.171	0.000	0.000	0.000	0.000
38	A	183	ASP	-1	-0.825	-0.880	18.411	-0.299	-0.299	0.000	0.000	0.000	0.000
39	A	184	SER	0	-0.023	-0.038	19.297	-0.020	-0.020	0.000	0.000	0.000	0.000
40	A	185	LEU	0	-0.073	-0.020	20.201	0.004	0.004	0.000	0.000	0.000	0.000
41	A	186	VAL	0	0.005	0.009	14.128	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	187	GLU	-1	-0.773	-0.871	15.117	-0.227	-0.227	0.000	0.000	0.000	0.000
43	A	188	SER	0	-0.090	-0.052	17.220	0.026	0.026	0.000	0.000	0.000	0.000
44	A	189	ARG	1	0.769	0.880	13.102	0.178	0.178	0.000	0.000	0.000	0.000
45	A	190	GLU	-1	-0.869	-0.946	20.920	-0.052	-0.052	0.000	0.000	0.000	0.000
46	A	191	ASN	0	-0.057	-0.037	23.058	0.009	0.009	0.000	0.000	0.000	0.000
47	A	192	TRP	0	-0.017	0.002	14.595	0.010	0.010	0.000	0.000	0.000	0.000
48	A	193	SER	0	-0.023	-0.051	19.921	0.022	0.022	0.000	0.000	0.000	0.000
49	A	194	THR	0	-0.043	-0.029	22.265	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	195	ASN	0	-0.005	-0.012	24.696	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	196	TYR	0	0.025	0.017	23.942	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	197	VAL	0	0.027	0.044	18.520	0.016	0.016	0.000	0.000	0.000	0.000
53	A	198	ARG	1	0.855	0.918	18.701	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	199	PHE	0	0.077	0.041	13.780	0.024	0.024	0.000	0.000	0.000	0.000
55	A	200	SER	0	-0.060	-0.046	13.339	0.028	0.028	0.000	0.000	0.000	0.000
56	A	201	PRO	0	-0.034	-0.026	15.816	-0.035	-0.035	0.000	0.000	0.000	0.000
57	A	202	LYS	1	0.860	0.934	14.915	0.050	0.050	0.000	0.000	0.000	0.000
58	A	203	GLY	0	0.036	0.017	13.851	-0.055	-0.055	0.000	0.000	0.000	0.000
59	A	204	THR	0	-0.072	-0.059	8.034	-0.102	-0.102	0.000	0.000	0.000	0.000
60	A	205	TYR	0	-0.023	-0.020	8.040	-0.057	-0.057	0.000	0.000	0.000	0.000
61	A	206	LEU	0	-0.003	0.022	11.023	0.012	0.012	0.000	0.000	0.000	0.000
62	A	207	PHE	0	-0.025	-0.031	13.658	0.049	0.049	0.000	0.000	0.000	0.000
63	A	208	SER	0	0.041	0.013	16.157	-0.026	-0.026	0.000	0.000	0.000	0.000
64	A	209	TYR	0	0.006	-0.006	18.905	0.024	0.024	0.000	0.000	0.000	0.000
65	A	210	HIS	0	0.046	0.043	19.330	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	211	GLN	0	0.050	0.027	23.617	0.012	0.012	0.000	0.000	0.000	0.000
67	A	212	GLN	0	0.038	0.006	23.456	0.011	0.011	0.000	0.000	0.000	0.000
68	A	213	GLY	0	-0.010	0.013	22.086	0.016	0.016	0.000	0.000	0.000	0.000
69	A	214	VAL	0	-0.047	-0.020	17.326	-0.019	-0.019	0.000	0.000	0.000	0.000
70	A	215	THR	0	-0.033	-0.022	14.220	0.056	0.056	0.000	0.000	0.000	0.000
71	A	216	ALA	0	-0.015	-0.002	11.665	-0.039	-0.039	0.000	0.000	0.000	0.000
72	A	217	TRP	0	-0.017	-0.033	10.379	0.104	0.104	0.000	0.000	0.000	0.000
73	A	218	GLY	0	0.040	0.009	7.896	0.029	0.029	0.000	0.000	0.000	0.000
74	A	219	GLY	0	0.018	0.015	5.923	-0.089	-0.089	0.000	0.000	0.000	0.000
75	A	220	PRO	0	-0.012	-0.006	6.248	0.259	0.259	0.000	0.000	0.000	0.000
76	A	221	ASN	0	0.027	0.015	8.784	0.148	0.148	0.000	0.000	0.000	0.000
77	A	222	PHE	0	0.002	-0.001	9.992	0.121	0.121	0.000	0.000	0.000	0.000
78	A	223	ASP	-1	-0.804	-0.879	7.454	-0.415	-0.415	0.000	0.000	0.000	0.000
79	A	224	ARG	1	0.908	0.941	9.118	-0.094	-0.094	0.000	0.000	0.000	0.000
80	A	225	LEU	0	-0.035	0.005	5.589	0.155	0.155	0.000	0.000	0.000	0.000
81	A	226	ARG	1	0.848	0.909	8.852	-0.970	-0.970	0.000	0.000	0.000	0.000
82	A	227	ARG	1	0.899	0.953	12.174	-0.353	-0.353	0.000	0.000	0.000	0.000
83	A	228	PHE	0	-0.002	0.004	13.314	0.045	0.045	0.000	0.000	0.000	0.000
84	A	229	TYR	0	-0.038	-0.019	18.553	-0.029	-0.029	0.000	0.000	0.000	0.000
85	A	230	HIS	0	0.072	0.030	22.015	0.007	0.007	0.000	0.000	0.000	0.000
86	A	231	PRO	0	0.059	0.035	24.820	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	232	ASP	-1	-0.777	-0.868	27.717	0.052	0.052	0.000	0.000	0.000	0.000
88	A	233	VAL	0	-0.078	-0.015	23.356	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	234	ARG	1	0.793	0.881	26.671	-0.055	-0.055	0.000	0.000	0.000	0.000
90	A	235	ASN	0	0.013	0.005	25.663	-0.011	-0.011	0.000	0.000	0.000	0.000
91	A	236	SER	0	0.015	0.025	20.366	0.006	0.006	0.000	0.000	0.000	0.000
92	A	237	SER	0	-0.054	-0.018	21.735	-0.016	-0.016	0.000	0.000	0.000	0.000
93	A	238	VAL	0	0.033	0.010	15.826	0.020	0.020	0.000	0.000	0.000	0.000
94	A	239	SER	0	-0.066	-0.034	18.028	-0.014	-0.014	0.000	0.000	0.000	0.000
95	A	240	PRO	0	0.039	0.008	18.397	-0.009	-0.009	0.000	0.000	0.000	0.000
96	A	241	ASN	0	-0.032	-0.018	15.730	-0.059	-0.059	0.000	0.000	0.000	0.000
97	A	242	GLU	-1	-0.742	-0.826	12.745	-0.161	-0.161	0.000	0.000	0.000	0.000
98	A	243	LYS	1	0.919	0.977	13.519	-0.268	-0.268	0.000	0.000	0.000	0.000
99	A	244	TYR	0	-0.017	-0.018	14.766	0.077	0.077	0.000	0.000	0.000	0.000
100	A	245	LEU	0	0.014	0.021	16.521	-0.040	-0.040	0.000	0.000	0.000	0.000
101	A	246	VAL	0	-0.039	-0.017	18.315	0.012	0.012	0.000	0.000	0.000	0.000
102	A	247	THR	0	0.007	-0.022	20.877	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	248	PHE	0	-0.002	-0.012	23.604	0.002	0.002	0.000	0.000	0.000	0.000
104	A	249	SER	0	0.046	0.015	27.334	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	250	THR	0	-0.018	-0.016	29.730	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	251	GLU	-1	-0.939	-0.961	31.925	0.052	0.052	0.000	0.000	0.000	0.000
107	A	252	PRO	0	-0.074	-0.038	32.016	0.006	0.006	0.000	0.000	0.000	0.000
108	A	253	ILE	0	-0.007	0.004	28.168	0.002	0.002	0.000	0.000	0.000	0.000
109	A	254	ILE	0	0.007	0.001	31.364	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	255	VAL	0	-0.033	-0.016	31.160	0.009	0.009	0.000	0.000	0.000	0.000
111	A	256	GLU	-1	-0.769	-0.852	29.008	0.113	0.113	0.000	0.000	0.000	0.000
112	A	257	GLU	-1	-0.958	-0.984	30.470	0.107	0.107	0.000	0.000	0.000	0.000
113	A	258	ASP	-1	-0.941	-0.955	32.099	0.092	0.092	0.000	0.000	0.000	0.000
114	A	259	ASN	0	-0.051	-0.042	26.557	0.011	0.011	0.000	0.000	0.000	0.000
115	A	260	GLU	-1	-0.878	-0.941	24.343	0.182	0.182	0.000	0.000	0.000	0.000
116	A	261	PHE	0	-0.082	-0.045	20.214	0.028	0.028	0.000	0.000	0.000	0.000
117	A	262	SER	0	-0.043	-0.033	22.754	0.014	0.014	0.000	0.000	0.000	0.000
118	A	263	PRO	0	-0.038	-0.017	22.246	0.001	0.001	0.000	0.000	0.000	0.000
119	A	264	PHE	0	-0.038	-0.014	24.613	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	265	THR	0	0.058	0.023	27.969	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	266	LYS	1	0.916	0.917	30.941	-0.085	-0.085	0.000	0.000	0.000	0.000
122	A	267	LYS	1	0.876	0.933	27.443	-0.167	-0.167	0.000	0.000	0.000	0.000
123	A	268	ASN	0	-0.017	-0.022	27.820	0.004	0.004	0.000	0.000	0.000	0.000
124	A	269	GLU	-1	-0.771	-0.861	31.467	0.080	0.080	0.000	0.000	0.000	0.000
125	A	270	GLY	0	0.011	0.003	34.507	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	271	HIS	0	-0.058	-0.002	30.946	0.000	0.000	0.000	0.000	0.000	0.000
127	A	272	GLN	0	0.041	0.004	31.304	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	273	LEU	0	-0.068	-0.019	26.944	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	274	CYS	0	0.005	0.006	23.694	0.003	0.003	0.000	0.000	0.000	0.000
130	A	275	ILE	0	-0.007	-0.011	21.143	-0.011	-0.011	0.000	0.000	0.000	0.000
131	A	276	TRP	0	0.020	0.002	17.808	0.022	0.022	0.000	0.000	0.000	0.000
132	A	277	ASP	-1	-0.817	-0.894	13.651	0.514	0.514	0.000	0.000	0.000	0.000
133	A	278	ILE	0	-0.009	-0.005	10.833	0.052	0.052	0.000	0.000	0.000	0.000
134	A	279	ALA	0	0.013	0.016	9.274	0.108	0.108	0.000	0.000	0.000	0.000
135	A	280	SER	0	-0.043	-0.052	9.789	0.266	0.266	0.000	0.000	0.000	0.000
136	A	281	GLY	0	0.005	-0.002	12.280	0.030	0.030	0.000	0.000	0.000	0.000
137	A	282	LEU	0	-0.010	0.002	14.532	-0.079	-0.079	0.000	0.000	0.000	0.000
138	A	283	LEU	0	0.010	0.004	17.617	-0.017	-0.017	0.000	0.000	0.000	0.000
139	A	284	MET	0	-0.077	-0.027	18.255	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	285	ALA	0	-0.011	-0.011	21.925	-0.016	-0.016	0.000	0.000	0.000	0.000
141	A	286	THR	0	-0.015	-0.011	25.170	0.008	0.008	0.000	0.000	0.000	0.000
142	A	287	PHE	0	0.013	-0.004	27.628	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	288	PRO	0	0.058	0.041	31.138	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	289	VAL	0	-0.024	-0.017	32.166	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	290	ILE	0	0.028	0.017	35.154	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	291	LYS	1	0.926	0.970	37.009	-0.049	-0.049	0.000	0.000	0.000	0.000
147	A	292	SER	0	0.047	0.010	39.456	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	293	PRO	0	0.000	-0.005	40.179	0.000	0.000	0.000	0.000	0.000	0.000
149	A	294	TYR	0	0.050	0.018	40.281	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	295	LEU	0	-0.065	-0.010	35.346	0.001	0.001	0.000	0.000	0.000	0.000
151	A	296	LYS	1	0.896	0.932	34.367	-0.016	-0.016	0.000	0.000	0.000	0.000
152	A	297	TRP	0	-0.021	0.003	24.435	0.002	0.002	0.000	0.000	0.000	0.000
153	A	298	PRO	0	0.034	0.021	26.358	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	299	LEU	0	0.014	-0.015	28.435	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	300	VAL	0	-0.012	-0.004	25.840	0.002	0.002	0.000	0.000	0.000	0.000
156	A	301	ARG	1	0.758	0.872	26.519	-0.033	-0.033	0.000	0.000	0.000	0.000
157	A	302	TRP	0	0.063	0.005	21.772	0.010	0.010	0.000	0.000	0.000	0.000
158	A	303	SER	0	0.000	-0.009	24.509	-0.008	-0.008	0.000	0.000	0.000	0.000
159	A	304	TYR	0	0.048	0.023	23.430	0.012	0.012	0.000	0.000	0.000	0.000
160	A	305	ASN	0	0.018	0.020	20.837	0.001	0.001	0.000	0.000	0.000	0.000
161	A	306	ASP	-1	-0.764	-0.862	17.751	0.118	0.118	0.000	0.000	0.000	0.000
162	A	307	LYS	1	0.794	0.883	20.946	-0.057	-0.057	0.000	0.000	0.000	0.000
163	A	308	TYR	0	-0.030	-0.036	23.187	0.003	0.003	0.000	0.000	0.000	0.000
164	A	309	CYS	0	-0.020	0.010	25.043	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	310	ALA	0	-0.002	0.003	27.009	0.000	0.000	0.000	0.000	0.000	0.000
166	A	311	ARG	1	0.909	0.952	30.170	-0.077	-0.077	0.000	0.000	0.000	0.000
167	A	312	MET	0	0.010	0.012	32.154	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	313	VAL	0	-0.054	-0.037	35.349	0.005	0.005	0.000	0.000	0.000	0.000
169	A	314	GLY	0	0.053	0.042	38.113	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	315	ASP	-1	-0.896	-0.952	40.042	0.030	0.030	0.000	0.000	0.000	0.000
171	A	316	SER	0	-0.013	-0.017	40.471	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	317	LEU	0	-0.042	-0.015	34.027	0.002	0.002	0.000	0.000	0.000	0.000
173	A	318	ILE	0	-0.002	0.003	33.155	0.000	0.000	0.000	0.000	0.000	0.000
174	A	319	VAL	0	0.009	0.009	30.538	0.002	0.002	0.000	0.000	0.000	0.000
175	A	320	HIS	0	0.001	-0.009	28.222	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	321	ASP	-1	-0.688	-0.820	26.391	0.109	0.109	0.000	0.000	0.000	0.000
177	A	322	ALA	0	0.015	0.018	22.229	0.009	0.009	0.000	0.000	0.000	0.000
178	A	323	THR	0	-0.079	-0.053	21.833	0.019	0.019	0.000	0.000	0.000	0.000
179	A	324	LYS	1	0.805	0.883	23.215	-0.101	-0.101	0.000	0.000	0.000	0.000
180	A	325	ASN	0	0.018	0.001	24.406	0.004	0.004	0.000	0.000	0.000	0.000
181	A	326	PHE	0	0.031	0.014	21.673	-0.008	-0.008	0.000	0.000	0.000	0.000
182	A	327	MET	0	0.017	0.033	27.026	-0.009	-0.009	0.000	0.000	0.000	0.000
183	A	328	PRO	0	-0.014	-0.010	30.388	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	329	LEU	0	-0.032	-0.001	31.259	0.000	0.000	0.000	0.000	0.000	0.000
185	A	330	GLU	-1	-0.765	-0.877	34.501	0.055	0.055	0.000	0.000	0.000	0.000
186	A	331	ALA	0	-0.011	0.012	37.467	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	332	LYS	1	1.020	0.994	39.040	-0.030	-0.030	0.000	0.000	0.000	0.000
188	A	333	ALA	0	0.000	0.008	39.584	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	334	LEU	0	-0.031	-0.008	33.954	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	335	LYS	1	0.817	0.904	36.396	-0.051	-0.051	0.000	0.000	0.000	0.000
191	A	336	PRO	0	0.011	0.024	38.396	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	337	SER	0	0.002	-0.021	41.122	0.003	0.003	0.000	0.000	0.000	0.000
193	A	338	GLY	0	0.000	0.010	43.783	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	339	ILE	0	-0.017	-0.005	38.043	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	340	ARG	1	0.901	0.955	41.436	-0.015	-0.015	0.000	0.000	0.000	0.000
196	A	341	ASP	-1	-0.784	-0.869	36.125	0.017	0.017	0.000	0.000	0.000	0.000
197	A	342	PHE	0	-0.001	-0.017	31.615	0.000	0.000	0.000	0.000	0.000	0.000
198	A	343	SER	0	-0.006	0.019	31.813	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	344	PHE	0	0.006	-0.008	28.630	0.002	0.002	0.000	0.000	0.000	0.000
200	A	345	ALA	0	0.014	0.019	30.272	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	346	PRO	0	-0.055	-0.020	27.191	0.006	0.006	0.000	0.000	0.000	0.000
202	A	347	GLU	-1	-0.852	-0.953	23.867	-0.028	-0.028	0.000	0.000	0.000	0.000
203	A	348	GLY	0	-0.040	-0.015	26.666	0.006	0.006	0.000	0.000	0.000	0.000
204	A	349	VAL	0	0.022	0.001	28.277	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	350	LYS	1	0.843	0.934	29.673	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	351	LEU	0	-0.012	-0.003	33.612	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	352	GLN	0	0.063	0.046	36.933	0.002	0.002	0.000	0.000	0.000	0.000
208	A	353	PRO	0	-0.036	-0.029	40.080	0.001	0.001	0.000	0.000	0.000	0.000
209	A	354	PHE	0	0.015	0.002	32.303	0.002	0.002	0.000	0.000	0.000	0.000
210	A	355	ARG	1	0.863	0.924	35.849	-0.024	-0.024	0.000	0.000	0.000	0.000
211	A	356	ASN	0	0.014	-0.013	34.900	0.001	0.001	0.000	0.000	0.000	0.000
212	A	357	GLY	0	0.000	0.012	32.310	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	358	ASP	-1	-0.816	-0.895	31.648	0.034	0.034	0.000	0.000	0.000	0.000
214	A	359	GLU	-1	-0.803	-0.898	25.806	0.054	0.054	0.000	0.000	0.000	0.000
215	A	360	PRO	0	-0.062	-0.017	26.875	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	361	SER	0	0.012	0.005	28.714	0.005	0.005	0.000	0.000	0.000	0.000
217	A	362	VAL	0	0.004	0.016	27.042	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	363	LEU	0	-0.004	0.000	29.839	0.002	0.002	0.000	0.000	0.000	0.000
219	A	364	LEU	0	-0.019	-0.010	31.593	0.001	0.001	0.000	0.000	0.000	0.000
220	A	365	ALA	0	0.023	0.016	33.928	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	366	TYR	0	-0.059	-0.055	36.277	0.001	0.001	0.000	0.000	0.000	0.000
222	A	367	TRP	0	0.018	0.016	38.974	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	368	THR	0	0.046	0.026	42.480	0.003	0.003	0.000	0.000	0.000	0.000
224	A	369	PRO	0	0.015	0.009	44.968	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	370	GLU	-1	-0.864	-0.933	47.834	0.010	0.010	0.000	0.000	0.000	0.000
226	A	371	THR	0	-0.017	-0.011	50.466	0.001	0.001	0.000	0.000	0.000	0.000
227	A	372	ASN	0	-0.001	-0.016	53.242	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	373	ASN	0	-0.041	-0.015	54.519	0.000	0.000	0.000	0.000	0.000	0.000
229	A	374	SER	0	-0.034	-0.013	51.656	0.001	0.001	0.000	0.000	0.000	0.000
230	A	375	ALA	0	0.055	0.033	53.304	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	376	CYS	0	-0.043	-0.005	48.137	0.001	0.001	0.000	0.000	0.000	0.000
232	A	377	THR	0	-0.020	-0.016	46.900	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	378	ALA	0	0.039	0.026	43.196	0.000	0.000	0.000	0.000	0.000	0.000
234	A	379	THR	0	-0.029	-0.017	40.708	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	380	ILE	0	0.044	0.020	37.018	0.000	0.000	0.000	0.000	0.000	0.000
236	A	381	ALA	0	-0.007	0.000	37.327	0.000	0.000	0.000	0.000	0.000	0.000
237	A	382	GLU	-1	-0.727	-0.812	34.236	0.028	0.028	0.000	0.000	0.000	0.000
238	A	383	VAL	0	-0.019	0.006	30.297	0.003	0.003	0.000	0.000	0.000	0.000
239	A	384	PRO	0	0.035	0.000	30.140	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	385	ARG	1	0.855	0.905	32.621	-0.036	-0.036	0.000	0.000	0.000	0.000
241	A	386	GLY	0	0.054	0.020	36.050	0.000	0.000	0.000	0.000	0.000	0.000
242	A	387	ARG	1	0.808	0.882	37.391	-0.024	-0.024	0.000	0.000	0.000	0.000
243	A	388	VAL	0	0.023	0.005	39.243	0.000	0.000	0.000	0.000	0.000	0.000
244	A	389	LEU	0	-0.055	-0.019	36.851	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	390	LYS	1	0.841	0.907	41.358	-0.009	-0.009	0.000	0.000	0.000	0.000
246	A	391	THR	0	0.018	0.007	43.093	0.002	0.002	0.000	0.000	0.000	0.000
247	A	392	VAL	0	-0.010	0.001	45.217	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	393	ASN	0	0.009	-0.004	47.627	0.002	0.002	0.000	0.000	0.000	0.000
249	A	394	LEU	0	-0.034	-0.017	46.990	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	395	VAL	0	0.025	0.010	51.478	0.001	0.001	0.000	0.000	0.000	0.000
251	A	396	GLN	0	-0.031	-0.014	53.885	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	397	VAL	0	0.016	0.012	48.005	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	398	SER	0	-0.042	-0.034	49.663	0.001	0.001	0.000	0.000	0.000	0.000
254	A	399	ASN	0	-0.074	-0.062	42.415	0.004	0.004	0.000	0.000	0.000	0.000
255	A	400	VAL	0	0.002	-0.003	42.303	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	401	THR	0	-0.009	0.022	38.543	0.002	0.002	0.000	0.000	0.000	0.000
257	A	402	LEU	0	-0.024	-0.016	36.500	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	403	HIS	0	0.027	0.012	35.658	0.001	0.001	0.000	0.000	0.000	0.000
259	A	404	TRP	0	0.022	-0.005	32.333	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	405	GLN	0	-0.007	-0.001	32.908	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	406	ASN	0	0.044	0.012	27.887	0.008	0.008	0.000	0.000	0.000	0.000
262	A	407	GLN	0	0.019	0.010	25.999	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	408	ALA	0	-0.054	-0.027	29.725	0.004	0.004	0.000	0.000	0.000	0.000
264	A	409	GLU	-1	-0.868	-0.925	32.013	-0.021	-0.021	0.000	0.000	0.000	0.000
265	A	410	PHE	0	-0.004	-0.020	35.021	0.003	0.003	0.000	0.000	0.000	0.000
266	A	411	LEU	0	-0.030	-0.012	35.850	0.000	0.000	0.000	0.000	0.000	0.000
267	A	412	CYS	0	-0.047	0.001	38.026	0.002	0.002	0.000	0.000	0.000	0.000
268	A	413	PHE	0	0.007	-0.002	39.770	0.001	0.001	0.000	0.000	0.000	0.000
269	A	414	ASN	0	0.093	0.034	41.927	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	415	VAL	0	-0.027	-0.012	43.855	0.002	0.002	0.000	0.000	0.000	0.000
271	A	416	GLU	-1	-0.815	-0.890	44.458	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	417	ARG	1	0.846	0.912	48.400	0.000	0.000	0.000	0.000	0.000	0.000
273	A	418	HIS	0	0.021	0.012	52.072	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	419	THR	0	0.009	0.003	55.512	0.001	0.001	0.000	0.000	0.000	0.000
275	A	420	LYS	1	0.956	0.960	59.161	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	421	SER	0	-0.039	-0.017	61.554	0.000	0.000	0.000	0.000	0.000	0.000
277	A	422	GLY	0	0.045	0.023	58.349	0.000	0.000	0.000	0.000	0.000	0.000
278	A	423	LYS	1	0.901	0.948	58.171	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	424	THR	0	0.038	0.027	57.959	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	425	GLN	0	0.027	0.018	51.987	0.001	0.001	0.000	0.000	0.000	0.000
281	A	426	PHE	0	-0.022	0.006	52.525	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	427	SER	0	0.061	0.033	47.065	0.001	0.001	0.000	0.000	0.000	0.000
283	A	428	ASN	0	-0.117	-0.067	49.110	0.001	0.001	0.000	0.000	0.000	0.000
284	A	429	LEU	0	0.052	0.038	44.147	0.001	0.001	0.000	0.000	0.000	0.000
285	A	430	GLN	0	0.011	-0.008	45.106	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	431	ILE	0	0.012	0.005	41.677	0.001	0.001	0.000	0.000	0.000	0.000
287	A	432	CYS	0	-0.035	-0.002	40.382	0.001	0.001	0.000	0.000	0.000	0.000
288	A	433	ARG	1	0.797	0.868	40.262	0.009	0.009	0.000	0.000	0.000	0.000
289	A	434	LEU	0	-0.027	-0.010	35.420	0.002	0.002	0.000	0.000	0.000	0.000
290	A	435	THR	0	0.040	0.018	35.400	0.003	0.003	0.000	0.000	0.000	0.000
291	A	436	GLU	-1	-0.842	-0.889	38.057	-0.010	-0.010	0.000	0.000	0.000	0.000
292	A	437	ARG	1	0.869	0.897	41.885	-0.003	-0.003	0.000	0.000	0.000	0.000
293	A	438	ASP	-1	-0.877	-0.916	43.413	0.006	0.006	0.000	0.000	0.000	0.000
294	A	439	ILE	0	-0.035	-0.005	39.337	0.001	0.001	0.000	0.000	0.000	0.000
295	A	440	PRO	0	0.048	0.046	43.156	0.001	0.001	0.000	0.000	0.000	0.000
296	A	441	VAL	0	-0.005	-0.025	44.401	0.000	0.000	0.000	0.000	0.000	0.000
297	A	442	GLU	-1	-0.786	-0.868	45.857	-0.011	-0.011	0.000	0.000	0.000	0.000
298	A	443	LYS	1	0.849	0.933	47.167	0.001	0.001	0.000	0.000	0.000	0.000
299	A	444	VAL	0	0.008	0.005	47.638	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	445	GLU	-1	-0.864	-0.925	49.803	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	446	LEU	0	0.018	0.020	48.491	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	447	LYS	1	0.877	0.924	52.994	0.006	0.006	0.000	0.000	0.000	0.000
303	A	448	ASP	-1	-0.742	-0.829	51.369	-0.010	-0.010	0.000	0.000	0.000	0.000
304	A	449	SER	0	0.014	-0.001	48.822	0.000	0.000	0.000	0.000	0.000	0.000
305	A	450	VAL	0	-0.037	-0.025	43.635	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	451	PHE	0	-0.026	-0.004	42.616	0.002	0.002	0.000	0.000	0.000	0.000
307	A	452	GLU	-1	-0.811	-0.898	37.853	-0.024	-0.024	0.000	0.000	0.000	0.000
308	A	453	PHE	0	0.006	-0.026	38.355	0.001	0.001	0.000	0.000	0.000	0.000
309	A	454	GLY	0	0.023	0.019	36.254	0.000	0.000	0.000	0.000	0.000	0.000
310	A	455	TRP	0	-0.063	-0.047	34.696	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	456	GLU	-1	-0.758	-0.837	34.704	-0.047	-0.047	0.000	0.000	0.000	0.000
312	A	457	PRO	0	-0.069	-0.033	29.687	0.003	0.003	0.000	0.000	0.000	0.000
313	A	458	HIS	0	-0.016	-0.017	26.666	0.003	0.003	0.000	0.000	0.000	0.000
314	A	459	GLY	0	0.038	0.039	31.965	0.000	0.000	0.000	0.000	0.000	0.000
315	A	460	ASN	0	-0.007	-0.007	35.799	0.003	0.003	0.000	0.000	0.000	0.000
316	A	461	ARG	1	0.735	0.804	38.531	0.044	0.044	0.000	0.000	0.000	0.000
317	A	462	PHE	0	-0.015	-0.017	38.745	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	463	VAL	0	0.005	0.011	40.030	0.000	0.000	0.000	0.000	0.000	0.000
319	A	464	THR	0	-0.007	-0.005	40.749	0.001	0.001	0.000	0.000	0.000	0.000
320	A	465	ILE	0	-0.050	-0.020	41.820	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	466	SER	0	-0.010	-0.024	44.863	0.001	0.001	0.000	0.000	0.000	0.000
322	A	467	VAL	0	0.036	0.017	47.766	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	468	HIS	0	-0.004	-0.006	50.850	0.002	0.002	0.000	0.000	0.000	0.000
324	A	469	GLU	-1	-0.832	-0.926	50.154	-0.006	-0.006	0.000	0.000	0.000	0.000
325	A	470	VAL	0	-0.043	-0.036	53.073	0.001	0.001	0.000	0.000	0.000	0.000
326	A	471	ALA	0	-0.023	-0.019	55.180	0.000	0.000	0.000	0.000	0.000	0.000
327	A	472	ASP	-1	-0.933	-0.963	56.976	-0.005	-0.005	0.000	0.000	0.000	0.000
328	A	473	MET	0	-0.001	0.035	51.117	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	474	ASN	0	0.013	0.002	53.391	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	475	TYR	0	-0.020	-0.027	49.287	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	476	ALA	0	-0.073	-0.030	50.919	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	477	ILE	0	-0.030	-0.009	53.129	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	478	PRO	0	-0.033	0.000	51.593	0.000	0.000	0.000	0.000	0.000	0.000
334	A	479	ALA	0	0.021	-0.008	51.856	0.000	0.000	0.000	0.000	0.000	0.000
335	A	480	ASN	0	-0.049	-0.022	46.222	0.002	0.002	0.000	0.000	0.000	0.000
336	A	481	THR	0	-0.017	-0.001	49.224	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	482	ILE	0	0.014	0.017	44.364	0.001	0.001	0.000	0.000	0.000	0.000
338	A	483	ARG	1	0.749	0.848	45.873	0.014	0.014	0.000	0.000	0.000	0.000
339	A	484	PHE	0	0.050	0.022	42.530	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	485	TYR	0	0.018	0.000	44.032	0.002	0.002	0.000	0.000	0.000	0.000
341	A	486	ALA	0	0.041	0.015	43.490	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	487	PRO	0	0.003	0.008	43.212	0.002	0.002	0.000	0.000	0.000	0.000
343	A	488	GLU	-1	-0.741	-0.840	46.236	-0.015	-0.015	0.000	0.000	0.000	0.000
344	A	489	THR	0	0.013	-0.009	49.134	0.000	0.000	0.000	0.000	0.000	0.000
345	A	490	LYS	1	0.815	0.939	50.932	0.012	0.012	0.000	0.000	0.000	0.000
346	A	491	GLU	-1	-0.757	-0.873	52.413	-0.016	-0.016	0.000	0.000	0.000	0.000
347	A	492	LYS	1	0.818	0.884	53.025	0.014	0.014	0.000	0.000	0.000	0.000
348	A	493	THR	0	0.022	0.014	56.571	0.001	0.001	0.000	0.000	0.000	0.000
349	A	494	ASP	-1	-0.891	-0.933	57.190	-0.009	-0.009	0.000	0.000	0.000	0.000
350	A	495	VAL	0	-0.099	-0.056	53.612	0.001	0.001	0.000	0.000	0.000	0.000
351	A	496	ILE	0	-0.019	-0.008	49.402	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	497	LYS	1	0.825	0.902	46.619	0.018	0.018	0.000	0.000	0.000	0.000
353	A	498	ARG	1	0.862	0.905	47.855	0.009	0.009	0.000	0.000	0.000	0.000
354	A	499	TRP	0	-0.030	-0.027	41.286	0.000	0.000	0.000	0.000	0.000	0.000
355	A	500	SER	0	-0.042	-0.026	47.670	0.001	0.001	0.000	0.000	0.000	0.000
356	A	501	LEU	0	0.006	0.005	48.296	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	502	VAL	0	0.002	0.006	45.901	0.000	0.000	0.000	0.000	0.000	0.000
358	A	503	LYS	1	0.824	0.877	48.709	0.024	0.024	0.000	0.000	0.000	0.000
359	A	504	GLU	-1	-0.844	-0.901	48.950	-0.015	-0.015	0.000	0.000	0.000	0.000
360	A	505	ILE	0	0.001	-0.004	47.383	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	506	PRO	0	0.023	0.014	50.149	0.000	0.000	0.000	0.000	0.000	0.000
362	A	507	LYS	1	0.905	0.952	52.791	0.013	0.013	0.000	0.000	0.000	0.000
363	A	508	THR	0	0.023	0.021	48.191	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	509	PHE	0	0.034	-0.019	47.063	0.001	0.001	0.000	0.000	0.000	0.000
365	A	510	ALA	0	-0.044	-0.004	43.833	0.000	0.000	0.000	0.000	0.000	0.000
366	A	511	ASN	0	-0.025	-0.030	40.703	0.000	0.000	0.000	0.000	0.000	0.000
367	A	512	THR	0	0.016	0.019	35.927	0.001	0.001	0.000	0.000	0.000	0.000
368	A	513	VAL	0	0.006	-0.004	36.801	-0.002	-0.002	0.000	0.000	0.000	0.000
369	A	514	SER	0	-0.031	-0.021	32.257	-0.002	-0.002	0.000	0.000	0.000	0.000
370	A	515	TRP	0	0.038	0.013	33.413	-0.003	-0.003	0.000	0.000	0.000	0.000
371	A	516	SER	0	0.017	0.016	30.842	-0.004	-0.004	0.000	0.000	0.000	0.000
372	A	517	PRO	0	-0.024	-0.026	26.364	0.006	0.006	0.000	0.000	0.000	0.000
373	A	518	ALA	0	-0.005	0.001	28.376	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	519	GLY	0	0.014	0.021	30.044	0.004	0.004	0.000	0.000	0.000	0.000
375	A	520	ARG	1	0.843	0.891	33.581	0.052	0.052	0.000	0.000	0.000	0.000
376	A	521	PHE	0	-0.061	-0.038	34.606	0.003	0.003	0.000	0.000	0.000	0.000
377	A	522	VAL	0	-0.003	-0.005	35.336	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	523	VAL	0	-0.021	0.001	35.391	0.001	0.001	0.000	0.000	0.000	0.000
379	A	524	VAL	0	-0.006	-0.007	37.747	0.002	0.002	0.000	0.000	0.000	0.000
380	A	525	GLY	0	0.049	0.013	40.459	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	526	ALA	0	-0.018	0.010	41.370	0.002	0.002	0.000	0.000	0.000	0.000
382	A	527	LEU	0	-0.004	-0.010	35.653	-0.004	-0.004	0.000	0.000	0.000	0.000
383	A	528	VAL	0	-0.022	-0.009	39.381	0.003	0.003	0.000	0.000	0.000	0.000
384	A	529	GLY	0	0.048	0.008	39.113	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	530	PRO	0	-0.044	-0.024	40.362	0.000	0.000	0.000	0.000	0.000	0.000
386	A	531	ASN	0	0.019	0.019	43.550	0.001	0.001	0.000	0.000	0.000	0.000
387	A	532	MET	0	-0.041	-0.005	43.656	0.000	0.000	0.000	0.000	0.000	0.000
388	A	533	ARG	1	0.969	0.973	43.941	0.016	0.016	0.000	0.000	0.000	0.000
389	A	534	ARG	1	0.940	0.975	43.896	0.029	0.029	0.000	0.000	0.000	0.000
390	A	535	SER	0	-0.025	-0.005	39.871	0.001	0.001	0.000	0.000	0.000	0.000
391	A	536	ASP	-1	-0.916	-0.965	41.952	-0.031	-0.031	0.000	0.000	0.000	0.000
392	A	537	LEU	0	-0.013	0.008	37.580	0.001	0.001	0.000	0.000	0.000	0.000
393	A	538	GLN	0	0.020	0.018	41.655	0.000	0.000	0.000	0.000	0.000	0.000
394	A	539	PHE	0	0.004	-0.005	35.819	0.000	0.000	0.000	0.000	0.000	0.000
395	A	540	TYR	0	-0.003	-0.027	39.807	0.002	0.002	0.000	0.000	0.000	0.000
396	A	541	ASP	-1	-0.760	-0.854	39.421	-0.055	-0.055	0.000	0.000	0.000	0.000
397	A	542	MET	0	0.017	0.012	40.292	0.004	0.004	0.000	0.000	0.000	0.000
398	A	543	ASP	-1	-0.800	-0.865	39.478	-0.043	-0.043	0.000	0.000	0.000	0.000
399	A	544	TYR	0	-0.006	0.008	42.226	-0.002	-0.002	0.000	0.000	0.000	0.000
400	A	545	PRO	0	-0.012	-0.001	42.782	0.002	0.002	0.000	0.000	0.000	0.000
401	A	546	GLY	0	-0.005	0.004	45.496	0.001	0.001	0.000	0.000	0.000	0.000
402	A	547	GLU	-1	-0.941	-0.983	48.581	-0.031	-0.031	0.000	0.000	0.000	0.000
403	A	548	LYS	1	0.899	0.952	51.295	0.030	0.030	0.000	0.000	0.000	0.000
404	A	549	ASN	0	0.015	0.021	49.053	0.000	0.000	0.000	0.000	0.000	0.000
405	A	550	ILE	0	-0.027	-0.022	47.996	0.001	0.001	0.000	0.000	0.000	0.000
406	A	551	ASN	0	-0.032	-0.028	49.052	0.000	0.000	0.000	0.000	0.000	0.000
407	A	552	ASP	-1	-0.814	-0.889	51.443	-0.021	-0.021	0.000	0.000	0.000	0.000
408	A	553	ASN	0	-0.038	-0.026	52.113	0.001	0.001	0.000	0.000	0.000	0.000
409	A	554	ASN	0	0.044	0.013	51.925	-0.003	-0.003	0.000	0.000	0.000	0.000
410	A	555	ASP	-1	-0.910	-0.926	52.157	-0.020	-0.020	0.000	0.000	0.000	0.000
411	A	556	VAL	0	-0.039	-0.027	48.078	0.001	0.001	0.000	0.000	0.000	0.000
412	A	557	SER	0	-0.049	-0.032	44.196	-0.002	-0.002	0.000	0.000	0.000	0.000
413	A	558	ALA	0	0.008	-0.014	43.985	-0.002	-0.002	0.000	0.000	0.000	0.000
414	A	559	SER	0	-0.056	-0.014	44.849	0.003	0.003	0.000	0.000	0.000	0.000
415	A	560	LEU	0	0.010	0.002	44.160	-0.003	-0.003	0.000	0.000	0.000	0.000
416	A	561	LYS	1	0.815	0.894	44.737	0.038	0.038	0.000	0.000	0.000	0.000
417	A	562	ASP	-1	-0.806	-0.881	44.088	-0.037	-0.037	0.000	0.000	0.000	0.000
418	A	563	VAL	0	-0.021	-0.029	40.666	0.000	0.000	0.000	0.000	0.000	0.000
419	A	564	ALA	0	-0.009	0.000	40.851	-0.002	-0.002	0.000	0.000	0.000	0.000
420	A	565	HIS	0	-0.001	-0.001	43.009	0.001	0.001	0.000	0.000	0.000	0.000
421	A	566	PRO	0	-0.023	-0.001	39.076	0.001	0.001	0.000	0.000	0.000	0.000
422	A	567	THR	0	0.030	0.009	42.018	0.001	0.001	0.000	0.000	0.000	0.000
423	A	568	TYR	0	-0.006	0.001	36.017	0.002	0.002	0.000	0.000	0.000	0.000
424	A	569	SER	0	0.025	0.017	41.043	0.000	0.000	0.000	0.000	0.000	0.000
425	A	570	ALA	0	0.000	0.004	39.310	0.003	0.003	0.000	0.000	0.000	0.000
426	A	571	ALA	0	0.017	0.017	35.981	0.000	0.000	0.000	0.000	0.000	0.000
427	A	572	THR	0	0.064	0.022	33.963	0.002	0.002	0.000	0.000	0.000	0.000
428	A	573	ASN	0	-0.056	-0.018	31.336	0.004	0.004	0.000	0.000	0.000	0.000
429	A	574	ILE	0	0.053	0.021	32.064	-0.002	-0.002	0.000	0.000	0.000	0.000
430	A	575	THR	0	-0.034	-0.007	26.343	0.006	0.006	0.000	0.000	0.000	0.000
431	A	576	TRP	0	0.024	0.011	28.112	-0.003	-0.003	0.000	0.000	0.000	0.000
432	A	577	ASP	-1	-0.766	-0.841	23.935	-0.144	-0.144	0.000	0.000	0.000	0.000
433	A	578	PRO	0	0.005	-0.011	19.912	0.013	0.013	0.000	0.000	0.000	0.000
434	A	579	SER	0	-0.036	-0.035	22.733	0.010	0.010	0.000	0.000	0.000	0.000
435	A	580	GLY	0	-0.018	-0.004	24.643	0.009	0.009	0.000	0.000	0.000	0.000
436	A	581	ARG	1	0.816	0.897	22.986	0.182	0.182	0.000	0.000	0.000	0.000
437	A	582	TYR	0	-0.037	-0.043	26.136	0.005	0.005	0.000	0.000	0.000	0.000
438	A	583	VAL	0	-0.010	-0.005	28.821	0.000	0.000	0.000	0.000	0.000	0.000
439	A	584	THR	0	0.008	0.007	28.523	0.000	0.000	0.000	0.000	0.000	0.000
440	A	585	ALA	0	0.013	0.004	30.742	0.004	0.004	0.000	0.000	0.000	0.000
441	A	586	TRP	0	0.009	-0.016	28.224	0.000	0.000	0.000	0.000	0.000	0.000
442	A	587	SER	0	0.027	0.017	32.924	0.006	0.006	0.000	0.000	0.000	0.000
443	A	588	SER	0	-0.014	-0.006	31.486	0.001	0.001	0.000	0.000	0.000	0.000
444	A	589	SER	0	0.068	0.016	33.481	0.003	0.003	0.000	0.000	0.000	0.000
445	A	590	LEU	0	-0.004	-0.005	30.836	0.003	0.003	0.000	0.000	0.000	0.000
446	A	591	LYS	1	0.835	0.922	30.206	0.035	0.035	0.000	0.000	0.000	0.000
447	A	592	HIS	0	-0.003	0.005	36.704	0.003	0.003	0.000	0.000	0.000	0.000
448	A	593	LYS	1	0.781	0.874	39.628	0.018	0.018	0.000	0.000	0.000	0.000
449	A	594	VAL	0	-0.007	0.005	42.000	-0.001	-0.001	0.000	0.000	0.000	0.000
450	A	595	GLU	-1	-0.810	-0.896	43.741	-0.015	-0.015	0.000	0.000	0.000	0.000
451	A	596	HIS	0	0.004	0.010	43.452	0.002	0.002	0.000	0.000	0.000	0.000
452	A	597	GLY	0	0.046	0.016	47.879	0.001	0.001	0.000	0.000	0.000	0.000
453	A	598	TYR	0	-0.088	-0.063	50.847	-0.001	-0.001	0.000	0.000	0.000	0.000
454	A	599	LYS	1	0.862	0.905	54.409	0.009	0.009	0.000	0.000	0.000	0.000
455	A	600	ILE	0	-0.019	0.007	57.716	-0.001	-0.001	0.000	0.000	0.000	0.000
456	A	601	PHE	0	0.038	0.007	59.472	0.000	0.000	0.000	0.000	0.000	0.000
457	A	602	ASN	0	0.005	0.000	64.422	0.000	0.000	0.000	0.000	0.000	0.000
458	A	603	ILE	0	0.012	-0.014	68.197	0.000	0.000	0.000	0.000	0.000	0.000
459	A	604	ALA	0	-0.013	0.007	70.241	0.000	0.000	0.000	0.000	0.000	0.000
460	A	605	GLY	0	0.009	0.011	66.415	0.000	0.000	0.000	0.000	0.000	0.000
461	A	606	ASN	0	-0.013	-0.003	65.339	0.000	0.000	0.000	0.000	0.000	0.000
462	A	607	LEU	0	-0.002	0.003	58.735	0.000	0.000	0.000	0.000	0.000	0.000
463	A	608	VAL	0	-0.037	-0.023	62.962	0.001	0.001	0.000	0.000	0.000	0.000
464	A	609	LYS	1	0.817	0.892	55.976	0.003	0.003	0.000	0.000	0.000	0.000
465	A	610	GLU	-1	-0.796	-0.886	54.336	-0.007	-0.007	0.000	0.000	0.000	0.000
466	A	611	ASP	-1	-0.824	-0.861	51.836	-0.001	-0.001	0.000	0.000	0.000	0.000
467	A	612	ILE	0	0.012	0.012	47.127	-0.001	-0.001	0.000	0.000	0.000	0.000
468	A	613	ILE	0	-0.035	-0.019	46.770	0.001	0.001	0.000	0.000	0.000	0.000
469	A	614	ALA	0	0.061	0.023	41.539	-0.002	-0.002	0.000	0.000	0.000	0.000
470	A	615	GLY	0	0.020	0.010	43.339	0.001	0.001	0.000	0.000	0.000	0.000
471	A	616	PHE	0	-0.050	-0.019	43.875	0.000	0.000	0.000	0.000	0.000	0.000
472	A	617	LYS	1	0.982	0.978	45.229	0.014	0.014	0.000	0.000	0.000	0.000
473	A	618	ASN	0	-0.020	-0.021	49.208	-0.001	-0.001	0.000	0.000	0.000	0.000
474	A	619	PHE	0	0.004	0.019	52.885	0.001	0.001	0.000	0.000	0.000	0.000
475	A	620	ALA	0	0.015	0.010	56.077	-0.001	-0.001	0.000	0.000	0.000	0.000
476	A	621	TRP	0	0.026	0.019	59.378	0.001	0.001	0.000	0.000	0.000	0.000
477	A	622	ARG	1	0.966	0.983	62.825	0.003	0.003	0.000	0.000	0.000	0.000
478	A	623	PRO	0	0.020	0.018	64.378	0.000	0.000	0.000	0.000	0.000	0.000
479	A	624	ARG	1	0.940	0.953	67.470	0.004	0.004	0.000	0.000	0.000	0.000
480	A	625	PRO	0	0.038	0.034	71.028	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:146:PRO)