FMO DATABASE

FMODB ID: 49R7N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-9085397.734989
FMO2-HF: Nuclear repulsion	8893590.274169
FMO2-HF: Total energy	-191807.46082
FMO2-MP2: Total energy	-192371.061554

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.
-3.577	2.349	3.214	-3.454	-5.686	-0.006

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 : 0.052 / q_NPA : 0.002

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	0.010	0.004	3.027	-2.738	0.634	0.415	-1.663	-2.123	-0.003
4	A	149	SER	0	0.038	0.012	2.064	-1.488	0.104	2.786	-1.591	-2.787	-0.002
5	A	150	LEU	0	-0.019	-0.007	3.468	0.170	0.998	0.014	-0.192	-0.651	-0.001
6	A	151	LYS	1	0.915	0.949	5.315	0.968	1.102	-0.001	-0.008	-0.125	0.000
7	A	152	SER	0	0.004	0.000	7.014	0.324	0.324	0.000	0.000	0.000	0.000
8	A	153	TRP	0	0.026	0.021	8.573	0.101	0.101	0.000	0.000	0.000	0.000
9	A	154	LEU	0	-0.023	-0.011	11.498	0.086	0.086	0.000	0.000	0.000	0.000
10	A	155	MET	0	-0.082	-0.034	11.112	0.075	0.075	0.000	0.000	0.000	0.000
11	A	156	ASP	-1	-0.723	-0.835	13.377	-0.307	-0.307	0.000	0.000	0.000	0.000
12	A	157	ASP	-1	-0.918	-0.958	15.713	-0.200	-0.200	0.000	0.000	0.000	0.000
13	A	158	LYS	1	0.807	0.894	18.066	0.213	0.213	0.000	0.000	0.000	0.000
14	A	159	VAL	0	-0.069	-0.029	19.189	0.021	0.021	0.000	0.000	0.000	0.000
15	A	160	ARG	1	0.674	0.794	18.173	0.290	0.290	0.000	0.000	0.000	0.000
16	A	161	ASP	-1	-0.889	-0.945	18.467	-0.245	-0.245	0.000	0.000	0.000	0.000
17	A	162	GLN	0	-0.013	-0.026	14.246	0.002	0.002	0.000	0.000	0.000	0.000
18	A	163	PHE	0	-0.042	-0.009	18.916	0.017	0.017	0.000	0.000	0.000	0.000
19	A	164	VAL	0	-0.009	-0.004	18.996	-0.012	-0.012	0.000	0.000	0.000	0.000
20	A	165	LEU	0	-0.040	-0.011	20.955	0.016	0.016	0.000	0.000	0.000	0.000
21	A	166	GLN	0	-0.004	-0.027	23.180	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	167	ASP	-1	-0.844	-0.904	25.572	-0.069	-0.069	0.000	0.000	0.000	0.000
23	A	168	ASP	-1	-0.989	-0.986	28.196	-0.035	-0.035	0.000	0.000	0.000	0.000
24	A	169	VAL	0	0.034	0.012	27.504	0.003	0.003	0.000	0.000	0.000	0.000
25	A	170	LYS	1	0.863	0.928	24.343	0.083	0.083	0.000	0.000	0.000	0.000
26	A	171	THR	0	-0.050	-0.029	19.716	0.005	0.005	0.000	0.000	0.000	0.000
27	A	172	SER	0	0.011	-0.007	20.388	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	173	VAL	0	-0.007	0.004	15.622	0.012	0.012	0.000	0.000	0.000	0.000
29	A	174	PHE	0	0.010	-0.004	18.689	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	175	TRP	0	0.042	0.022	14.250	-0.024	-0.024	0.000	0.000	0.000	0.000
31	A	176	ASN	0	-0.053	-0.032	20.212	0.029	0.029	0.000	0.000	0.000	0.000
32	A	177	SER	0	-0.033	-0.031	23.149	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	178	MET	0	-0.014	0.001	24.676	0.012	0.012	0.000	0.000	0.000	0.000
34	A	179	PHE	0	-0.067	-0.038	27.228	0.013	0.013	0.000	0.000	0.000	0.000
35	A	180	ASN	0	-0.061	-0.033	27.975	0.001	0.001	0.000	0.000	0.000	0.000
36	A	181	GLU	-1	-0.723	-0.845	23.158	-0.161	-0.161	0.000	0.000	0.000	0.000
37	A	182	GLU	-1	-0.888	-0.933	23.828	-0.148	-0.148	0.000	0.000	0.000	0.000
38	A	183	ASP	-1	-0.852	-0.890	18.511	-0.265	-0.265	0.000	0.000	0.000	0.000
39	A	184	SER	0	0.001	-0.021	19.245	-0.022	-0.022	0.000	0.000	0.000	0.000
40	A	185	LEU	0	-0.057	-0.020	20.050	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	186	VAL	0	-0.004	0.010	14.274	-0.009	-0.009	0.000	0.000	0.000	0.000
42	A	187	GLU	-1	-0.777	-0.878	14.936	-0.231	-0.231	0.000	0.000	0.000	0.000
43	A	188	SER	0	-0.011	-0.006	17.110	0.020	0.020	0.000	0.000	0.000	0.000
44	A	189	ARG	1	0.729	0.855	13.060	0.201	0.201	0.000	0.000	0.000	0.000
45	A	190	GLU	-1	-0.908	-0.951	21.013	-0.058	-0.058	0.000	0.000	0.000	0.000
46	A	191	ASN	0	-0.050	-0.031	22.802	0.006	0.006	0.000	0.000	0.000	0.000
47	A	192	TRP	0	-0.002	0.010	14.315	0.011	0.011	0.000	0.000	0.000	0.000
48	A	193	SER	0	-0.021	-0.048	20.047	0.017	0.017	0.000	0.000	0.000	0.000
49	A	194	THR	0	-0.039	-0.016	22.057	0.001	0.001	0.000	0.000	0.000	0.000
50	A	195	ASN	0	-0.001	-0.004	24.415	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	196	TYR	0	0.012	0.010	23.795	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	197	VAL	0	0.031	0.038	18.339	0.013	0.013	0.000	0.000	0.000	0.000
53	A	198	ARG	1	0.872	0.925	18.571	0.041	0.041	0.000	0.000	0.000	0.000
54	A	199	PHE	0	0.061	0.037	13.937	0.012	0.012	0.000	0.000	0.000	0.000
55	A	200	SER	0	-0.073	-0.061	13.729	0.019	0.019	0.000	0.000	0.000	0.000
56	A	201	PRO	0	-0.011	-0.009	15.992	-0.026	-0.026	0.000	0.000	0.000	0.000
57	A	202	LYS	1	0.860	0.928	14.745	0.102	0.102	0.000	0.000	0.000	0.000
58	A	203	GLY	0	0.007	0.002	14.323	-0.045	-0.045	0.000	0.000	0.000	0.000
59	A	204	THR	0	-0.075	-0.059	8.565	-0.103	-0.103	0.000	0.000	0.000	0.000
60	A	205	TYR	0	-0.023	-0.018	7.882	-0.095	-0.095	0.000	0.000	0.000	0.000
61	A	206	LEU	0	0.024	0.031	11.356	0.030	0.030	0.000	0.000	0.000	0.000
62	A	207	PHE	0	-0.025	-0.034	13.689	0.028	0.028	0.000	0.000	0.000	0.000
63	A	208	SER	0	0.041	0.015	16.149	-0.018	-0.018	0.000	0.000	0.000	0.000
64	A	209	TYR	0	-0.010	-0.017	18.698	0.019	0.019	0.000	0.000	0.000	0.000
65	A	210	HIS	0	0.036	0.034	19.051	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	211	GLN	0	0.051	0.025	23.406	0.009	0.009	0.000	0.000	0.000	0.000
67	A	212	GLN	0	0.032	0.005	23.088	0.011	0.011	0.000	0.000	0.000	0.000
68	A	213	GLY	0	0.028	0.029	21.843	0.013	0.013	0.000	0.000	0.000	0.000
69	A	214	VAL	0	-0.054	-0.017	17.235	-0.017	-0.017	0.000	0.000	0.000	0.000
70	A	215	THR	0	-0.016	-0.017	13.926	0.052	0.052	0.000	0.000	0.000	0.000
71	A	216	ALA	0	-0.023	0.002	11.250	-0.039	-0.039	0.000	0.000	0.000	0.000
72	A	217	TRP	0	-0.035	-0.034	10.370	0.083	0.083	0.000	0.000	0.000	0.000
73	A	218	GLY	0	0.051	0.007	7.586	0.022	0.022	0.000	0.000	0.000	0.000
74	A	219	GLY	0	0.015	0.021	5.977	-0.101	-0.101	0.000	0.000	0.000	0.000
75	A	220	PRO	0	-0.005	-0.004	6.125	0.278	0.278	0.000	0.000	0.000	0.000
76	A	221	ASN	0	0.038	0.019	8.661	0.154	0.154	0.000	0.000	0.000	0.000
77	A	222	PHE	0	-0.003	0.000	9.702	0.106	0.106	0.000	0.000	0.000	0.000
78	A	223	ASP	-1	-0.854	-0.905	7.434	-0.372	-0.372	0.000	0.000	0.000	0.000
79	A	224	ARG	1	0.910	0.934	9.152	-0.070	-0.070	0.000	0.000	0.000	0.000
80	A	225	LEU	0	-0.035	0.005	5.620	0.142	0.142	0.000	0.000	0.000	0.000
81	A	226	ARG	1	0.872	0.923	8.886	-0.712	-0.712	0.000	0.000	0.000	0.000
82	A	227	ARG	1	0.915	0.961	12.102	-0.274	-0.274	0.000	0.000	0.000	0.000
83	A	228	PHE	0	-0.005	-0.003	13.375	0.036	0.036	0.000	0.000	0.000	0.000
84	A	229	TYR	0	-0.049	-0.036	18.464	-0.025	-0.025	0.000	0.000	0.000	0.000
85	A	230	HIS	0	0.053	0.025	21.914	0.005	0.005	0.000	0.000	0.000	0.000
86	A	231	PRO	0	0.057	0.032	24.623	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	232	ASP	-1	-0.792	-0.875	27.392	0.027	0.027	0.000	0.000	0.000	0.000
88	A	233	VAL	0	-0.043	-0.001	23.202	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	234	ARG	1	0.780	0.874	26.593	-0.028	-0.028	0.000	0.000	0.000	0.000
90	A	235	ASN	0	-0.001	-0.013	25.849	-0.011	-0.011	0.000	0.000	0.000	0.000
91	A	236	SER	0	0.008	0.025	20.429	0.007	0.007	0.000	0.000	0.000	0.000
92	A	237	SER	0	-0.008	-0.001	21.980	-0.011	-0.011	0.000	0.000	0.000	0.000
93	A	238	VAL	0	0.001	0.002	16.123	0.015	0.015	0.000	0.000	0.000	0.000
94	A	239	SER	0	-0.080	-0.033	18.505	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	240	PRO	0	0.056	0.022	18.547	-0.013	-0.013	0.000	0.000	0.000	0.000
96	A	241	ASN	0	-0.023	-0.019	16.371	-0.053	-0.053	0.000	0.000	0.000	0.000
97	A	242	GLU	-1	-0.760	-0.824	12.977	-0.238	-0.238	0.000	0.000	0.000	0.000
98	A	243	LYS	1	0.903	0.967	14.028	-0.190	-0.190	0.000	0.000	0.000	0.000
99	A	244	TYR	0	-0.002	-0.019	15.413	0.054	0.054	0.000	0.000	0.000	0.000
100	A	245	LEU	0	0.010	0.023	16.598	-0.033	-0.033	0.000	0.000	0.000	0.000
101	A	246	VAL	0	-0.043	-0.020	18.407	0.016	0.016	0.000	0.000	0.000	0.000
102	A	247	THR	0	0.011	-0.029	20.919	-0.009	-0.009	0.000	0.000	0.000	0.000
103	A	248	PHE	0	-0.005	-0.006	23.655	0.004	0.004	0.000	0.000	0.000	0.000
104	A	249	SER	0	0.058	0.022	27.343	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	250	THR	0	-0.031	-0.023	29.597	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	251	GLU	-1	-0.962	-0.972	31.811	0.034	0.034	0.000	0.000	0.000	0.000
107	A	252	PRO	0	-0.055	-0.024	31.767	0.005	0.005	0.000	0.000	0.000	0.000
108	A	253	ILE	0	-0.017	-0.004	28.025	0.001	0.001	0.000	0.000	0.000	0.000
109	A	254	ILE	0	0.027	0.018	31.493	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	255	VAL	0	-0.039	-0.023	31.056	0.007	0.007	0.000	0.000	0.000	0.000
111	A	256	GLU	-1	-0.778	-0.863	28.856	0.082	0.082	0.000	0.000	0.000	0.000
112	A	257	GLU	-1	-0.953	-0.980	30.288	0.085	0.085	0.000	0.000	0.000	0.000
113	A	258	ASP	-1	-0.959	-0.969	31.956	0.076	0.076	0.000	0.000	0.000	0.000
114	A	259	ASN	0	-0.053	-0.038	26.312	0.012	0.012	0.000	0.000	0.000	0.000
115	A	260	GLU	-1	-0.869	-0.943	24.656	0.147	0.147	0.000	0.000	0.000	0.000
116	A	261	PHE	0	-0.121	-0.057	20.474	0.021	0.021	0.000	0.000	0.000	0.000
117	A	262	SER	0	-0.052	-0.023	22.493	0.010	0.010	0.000	0.000	0.000	0.000
118	A	263	PRO	0	-0.017	-0.003	22.223	0.002	0.002	0.000	0.000	0.000	0.000
119	A	264	PHE	0	-0.027	-0.016	24.518	0.000	0.000	0.000	0.000	0.000	0.000
120	A	265	THR	0	0.054	0.021	27.733	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	266	LYS	1	0.935	0.936	30.762	-0.067	-0.067	0.000	0.000	0.000	0.000
122	A	267	LYS	1	0.879	0.935	27.875	-0.129	-0.129	0.000	0.000	0.000	0.000
123	A	268	ASN	0	-0.019	-0.027	27.852	0.003	0.003	0.000	0.000	0.000	0.000
124	A	269	GLU	-1	-0.793	-0.870	31.251	0.060	0.060	0.000	0.000	0.000	0.000
125	A	270	GLY	0	0.000	-0.006	34.153	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	271	HIS	0	-0.049	-0.008	30.960	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	272	GLN	0	0.024	0.000	30.822	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	273	LEU	0	-0.076	-0.022	27.102	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	274	CYS	0	0.006	0.007	23.484	0.006	0.006	0.000	0.000	0.000	0.000
130	A	275	ILE	0	0.000	0.000	21.289	-0.011	-0.011	0.000	0.000	0.000	0.000
131	A	276	TRP	0	0.019	-0.009	17.685	0.024	0.024	0.000	0.000	0.000	0.000
132	A	277	ASP	-1	-0.814	-0.898	13.861	0.367	0.367	0.000	0.000	0.000	0.000
133	A	278	ILE	0	-0.003	0.001	11.002	0.048	0.048	0.000	0.000	0.000	0.000
134	A	279	ALA	0	0.014	0.010	9.480	0.065	0.065	0.000	0.000	0.000	0.000
135	A	280	SER	0	-0.045	-0.057	10.234	0.199	0.199	0.000	0.000	0.000	0.000
136	A	281	GLY	0	0.001	-0.004	12.501	0.014	0.014	0.000	0.000	0.000	0.000
137	A	282	LEU	0	-0.009	0.007	14.583	-0.057	-0.057	0.000	0.000	0.000	0.000
138	A	283	LEU	0	0.001	0.001	17.747	-0.020	-0.020	0.000	0.000	0.000	0.000
139	A	284	MET	0	-0.071	-0.030	18.652	0.004	0.004	0.000	0.000	0.000	0.000
140	A	285	ALA	0	-0.009	-0.002	22.227	-0.010	-0.010	0.000	0.000	0.000	0.000
141	A	286	THR	0	-0.021	-0.012	25.344	0.004	0.004	0.000	0.000	0.000	0.000
142	A	287	PHE	0	-0.004	-0.011	27.605	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	288	PRO	0	0.053	0.038	31.063	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	289	VAL	0	-0.021	-0.012	32.173	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	290	ILE	0	0.010	0.006	35.159	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	291	LYS	1	0.969	0.979	37.717	-0.026	-0.026	0.000	0.000	0.000	0.000
147	A	292	SER	0	0.048	0.013	39.581	0.000	0.000	0.000	0.000	0.000	0.000
148	A	293	PRO	0	0.001	0.004	40.242	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	294	TYR	0	0.029	0.003	40.580	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	295	LEU	0	-0.045	0.002	35.472	0.000	0.000	0.000	0.000	0.000	0.000
151	A	296	LYS	1	0.895	0.931	34.332	0.003	0.003	0.000	0.000	0.000	0.000
152	A	297	TRP	0	-0.034	0.008	24.727	0.003	0.003	0.000	0.000	0.000	0.000
153	A	298	PRO	0	0.028	0.012	26.716	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	299	LEU	0	0.032	-0.007	28.763	0.001	0.001	0.000	0.000	0.000	0.000
155	A	300	VAL	0	-0.005	-0.002	25.745	0.002	0.002	0.000	0.000	0.000	0.000
156	A	301	ARG	1	0.758	0.876	26.677	-0.012	-0.012	0.000	0.000	0.000	0.000
157	A	302	TRP	0	0.062	0.011	22.293	0.008	0.008	0.000	0.000	0.000	0.000
158	A	303	SER	0	0.004	-0.001	25.115	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	304	TYR	0	0.091	0.039	23.589	0.006	0.006	0.000	0.000	0.000	0.000
160	A	305	ASN	0	0.015	0.008	21.196	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	306	ASP	-1	-0.759	-0.851	18.144	0.046	0.046	0.000	0.000	0.000	0.000
162	A	307	LYS	1	0.826	0.918	21.337	-0.033	-0.033	0.000	0.000	0.000	0.000
163	A	308	TYR	0	0.012	0.003	23.571	0.006	0.006	0.000	0.000	0.000	0.000
164	A	309	CYS	0	-0.031	0.003	25.368	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	310	ALA	0	-0.008	0.003	27.369	0.002	0.002	0.000	0.000	0.000	0.000
166	A	311	ARG	1	0.946	0.967	30.186	-0.051	-0.051	0.000	0.000	0.000	0.000
167	A	312	MET	0	0.011	0.014	32.331	0.000	0.000	0.000	0.000	0.000	0.000
168	A	313	VAL	0	-0.047	-0.027	35.690	0.003	0.003	0.000	0.000	0.000	0.000
169	A	314	GLY	0	0.027	0.018	38.082	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	315	ASP	-1	-0.885	-0.942	40.443	0.015	0.015	0.000	0.000	0.000	0.000
171	A	316	SER	0	-0.017	-0.007	40.962	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	317	LEU	0	-0.038	-0.005	34.392	0.001	0.001	0.000	0.000	0.000	0.000
173	A	318	ILE	0	0.003	0.006	33.265	0.002	0.002	0.000	0.000	0.000	0.000
174	A	319	VAL	0	0.009	0.001	30.938	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	320	HIS	0	-0.010	-0.014	28.352	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	321	ASP	-1	-0.713	-0.843	26.766	0.074	0.074	0.000	0.000	0.000	0.000
177	A	322	ALA	0	0.012	0.004	22.588	0.007	0.007	0.000	0.000	0.000	0.000
178	A	323	THR	0	-0.114	-0.075	22.275	0.014	0.014	0.000	0.000	0.000	0.000
179	A	324	LYS	1	0.827	0.897	23.651	-0.070	-0.070	0.000	0.000	0.000	0.000
180	A	325	ASN	0	0.021	0.007	24.790	0.003	0.003	0.000	0.000	0.000	0.000
181	A	326	PHE	0	0.021	0.000	22.048	-0.008	-0.008	0.000	0.000	0.000	0.000
182	A	327	MET	0	0.007	0.032	27.486	-0.007	-0.007	0.000	0.000	0.000	0.000
183	A	328	PRO	0	-0.002	-0.007	30.835	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	329	LEU	0	-0.020	0.004	31.491	0.000	0.000	0.000	0.000	0.000	0.000
185	A	330	GLU	-1	-0.778	-0.893	34.632	0.039	0.039	0.000	0.000	0.000	0.000
186	A	331	ALA	0	-0.027	0.012	37.880	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	332	LYS	1	1.028	0.993	39.686	-0.018	-0.018	0.000	0.000	0.000	0.000
188	A	333	ALA	0	0.005	0.014	40.370	0.000	0.000	0.000	0.000	0.000	0.000
189	A	334	LEU	0	-0.031	-0.003	34.535	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	335	LYS	1	0.816	0.899	37.073	-0.034	-0.034	0.000	0.000	0.000	0.000
191	A	336	PRO	0	-0.020	0.022	38.841	0.000	0.000	0.000	0.000	0.000	0.000
192	A	337	SER	0	0.025	-0.024	41.429	0.001	0.001	0.000	0.000	0.000	0.000
193	A	338	GLY	0	-0.007	0.001	43.984	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	339	ILE	0	-0.028	-0.006	37.954	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	340	ARG	1	0.942	0.973	41.393	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	341	ASP	-1	-0.785	-0.882	36.128	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	342	PHE	0	-0.002	-0.018	31.700	0.001	0.001	0.000	0.000	0.000	0.000
198	A	343	SER	0	-0.011	0.018	31.587	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	344	PHE	0	0.013	-0.006	28.864	0.003	0.003	0.000	0.000	0.000	0.000
200	A	345	ALA	0	0.008	0.013	30.446	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	346	PRO	0	-0.040	-0.017	27.322	0.004	0.004	0.000	0.000	0.000	0.000
202	A	347	GLU	-1	-0.882	-0.947	24.196	-0.054	-0.054	0.000	0.000	0.000	0.000
203	A	348	GLY	0	-0.064	-0.027	26.798	0.007	0.007	0.000	0.000	0.000	0.000
204	A	349	VAL	0	0.046	0.015	28.408	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	350	LYS	1	0.872	0.950	30.068	0.012	0.012	0.000	0.000	0.000	0.000
206	A	351	LEU	0	-0.004	0.007	33.819	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	352	GLN	0	0.061	0.045	37.190	0.002	0.002	0.000	0.000	0.000	0.000
208	A	353	PRO	0	-0.039	-0.038	40.304	0.001	0.001	0.000	0.000	0.000	0.000
209	A	354	PHE	0	0.022	0.002	32.339	0.001	0.001	0.000	0.000	0.000	0.000
210	A	355	ARG	1	0.865	0.931	36.361	-0.015	-0.015	0.000	0.000	0.000	0.000
211	A	356	ASN	0	0.007	-0.017	35.465	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	357	GLY	0	-0.001	0.007	32.658	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	358	ASP	-1	-0.824	-0.923	31.914	0.020	0.020	0.000	0.000	0.000	0.000
214	A	359	GLU	-1	-0.856	-0.911	25.977	0.033	0.033	0.000	0.000	0.000	0.000
215	A	360	PRO	0	-0.075	-0.021	27.248	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	361	SER	0	0.014	0.001	29.440	0.004	0.004	0.000	0.000	0.000	0.000
217	A	362	VAL	0	-0.011	0.005	27.685	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	363	LEU	0	-0.005	-0.006	30.474	0.003	0.003	0.000	0.000	0.000	0.000
219	A	364	LEU	0	-0.015	-0.007	32.236	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	365	ALA	0	0.019	0.018	34.276	0.000	0.000	0.000	0.000	0.000	0.000
221	A	366	TYR	0	-0.033	-0.046	36.548	0.000	0.000	0.000	0.000	0.000	0.000
222	A	367	TRP	0	0.016	0.012	39.191	0.000	0.000	0.000	0.000	0.000	0.000
223	A	368	THR	0	0.026	0.010	42.679	0.001	0.001	0.000	0.000	0.000	0.000
224	A	369	PRO	0	-0.012	0.002	44.962	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	370	GLU	-1	-0.938	-0.963	47.856	0.003	0.003	0.000	0.000	0.000	0.000
226	A	371	THR	0	-0.034	-0.031	50.427	0.000	0.000	0.000	0.000	0.000	0.000
227	A	372	ASN	0	-0.007	-0.020	52.980	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	373	ASN	0	-0.036	-0.013	54.422	0.000	0.000	0.000	0.000	0.000	0.000
229	A	374	SER	0	0.001	0.020	51.098	0.001	0.001	0.000	0.000	0.000	0.000
230	A	375	ALA	0	0.056	0.027	53.274	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	376	CYS	0	-0.042	-0.006	48.119	0.000	0.000	0.000	0.000	0.000	0.000
232	A	377	THR	0	-0.016	-0.011	47.271	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	378	ALA	0	0.014	0.012	43.357	0.000	0.000	0.000	0.000	0.000	0.000
234	A	379	THR	0	-0.012	-0.008	40.996	0.000	0.000	0.000	0.000	0.000	0.000
235	A	380	ILE	0	0.020	0.016	37.384	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	381	ALA	0	-0.001	-0.013	37.651	0.001	0.001	0.000	0.000	0.000	0.000
237	A	382	GLU	-1	-0.744	-0.832	34.622	0.014	0.014	0.000	0.000	0.000	0.000
238	A	383	VAL	0	-0.027	0.000	30.786	0.003	0.003	0.000	0.000	0.000	0.000
239	A	384	PRO	0	0.027	-0.005	30.733	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	385	ARG	1	0.868	0.925	33.201	-0.021	-0.021	0.000	0.000	0.000	0.000
241	A	386	GLY	0	0.060	0.013	36.640	0.001	0.001	0.000	0.000	0.000	0.000
242	A	387	ARG	1	0.802	0.883	37.744	-0.013	-0.013	0.000	0.000	0.000	0.000
243	A	388	VAL	0	0.023	0.009	39.757	0.000	0.000	0.000	0.000	0.000	0.000
244	A	389	LEU	0	-0.039	-0.008	37.420	0.000	0.000	0.000	0.000	0.000	0.000
245	A	390	LYS	1	0.851	0.918	41.876	0.000	0.000	0.000	0.000	0.000	0.000
246	A	391	THR	0	0.022	0.011	43.666	0.001	0.001	0.000	0.000	0.000	0.000
247	A	392	VAL	0	-0.024	-0.006	45.331	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	393	ASN	0	0.009	-0.003	47.950	0.001	0.001	0.000	0.000	0.000	0.000
249	A	394	LEU	0	-0.020	-0.005	46.899	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	395	VAL	0	0.031	0.007	51.505	0.001	0.001	0.000	0.000	0.000	0.000
251	A	396	GLN	0	-0.004	0.000	53.842	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	397	VAL	0	0.058	0.029	48.167	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	398	SER	0	-0.032	-0.007	49.742	0.001	0.001	0.000	0.000	0.000	0.000
254	A	399	ASN	0	-0.060	-0.055	42.591	0.003	0.003	0.000	0.000	0.000	0.000
255	A	400	VAL	0	-0.003	0.002	42.314	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	401	THR	0	-0.002	0.020	38.459	0.001	0.001	0.000	0.000	0.000	0.000
257	A	402	LEU	0	-0.017	-0.007	36.545	0.000	0.000	0.000	0.000	0.000	0.000
258	A	403	HIS	0	0.034	0.009	35.817	0.000	0.000	0.000	0.000	0.000	0.000
259	A	404	TRP	0	0.019	0.001	32.392	0.001	0.001	0.000	0.000	0.000	0.000
260	A	405	GLN	0	0.024	0.012	33.347	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	406	ASN	0	0.071	0.027	27.929	0.008	0.008	0.000	0.000	0.000	0.000
262	A	407	GLN	0	0.013	0.011	26.768	-0.007	-0.007	0.000	0.000	0.000	0.000
263	A	408	ALA	0	-0.050	-0.028	30.228	0.004	0.004	0.000	0.000	0.000	0.000
264	A	409	GLU	-1	-0.890	-0.940	32.396	-0.028	-0.028	0.000	0.000	0.000	0.000
265	A	410	PHE	0	-0.016	-0.027	35.292	0.003	0.003	0.000	0.000	0.000	0.000
266	A	411	LEU	0	-0.023	-0.008	36.186	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	412	CYS	0	-0.071	-0.005	38.223	0.002	0.002	0.000	0.000	0.000	0.000
268	A	413	PHE	0	0.004	-0.002	39.940	0.000	0.000	0.000	0.000	0.000	0.000
269	A	414	ASN	0	0.060	0.009	42.050	0.000	0.000	0.000	0.000	0.000	0.000
270	A	415	VAL	0	-0.035	-0.019	43.910	0.001	0.001	0.000	0.000	0.000	0.000
271	A	416	GLU	-1	-0.823	-0.897	44.988	-0.011	-0.011	0.000	0.000	0.000	0.000
272	A	417	ARG	1	0.850	0.902	48.662	0.007	0.007	0.000	0.000	0.000	0.000
273	A	418	HIS	0	-0.002	-0.003	52.239	0.000	0.000	0.000	0.000	0.000	0.000
274	A	419	THR	0	-0.002	-0.007	55.627	0.001	0.001	0.000	0.000	0.000	0.000
275	A	420	LYS	1	0.978	0.977	59.232	0.002	0.002	0.000	0.000	0.000	0.000
276	A	421	SER	0	-0.055	-0.029	61.572	0.000	0.000	0.000	0.000	0.000	0.000
277	A	422	GLY	0	0.061	0.029	58.594	0.000	0.000	0.000	0.000	0.000	0.000
278	A	423	LYS	1	0.908	0.962	58.848	0.004	0.004	0.000	0.000	0.000	0.000
279	A	424	THR	0	0.023	0.015	58.103	0.000	0.000	0.000	0.000	0.000	0.000
280	A	425	GLN	0	0.023	0.002	52.040	0.000	0.000	0.000	0.000	0.000	0.000
281	A	426	PHE	0	-0.030	0.003	52.768	0.000	0.000	0.000	0.000	0.000	0.000
282	A	427	SER	0	0.090	0.063	47.494	0.001	0.001	0.000	0.000	0.000	0.000
283	A	428	ASN	0	-0.104	-0.051	49.230	0.001	0.001	0.000	0.000	0.000	0.000
284	A	429	LEU	0	0.034	0.024	44.189	0.000	0.000	0.000	0.000	0.000	0.000
285	A	430	GLN	0	0.007	0.001	45.401	0.000	0.000	0.000	0.000	0.000	0.000
286	A	431	ILE	0	0.016	-0.002	41.820	0.000	0.000	0.000	0.000	0.000	0.000
287	A	432	CYS	0	-0.051	-0.016	40.738	0.002	0.002	0.000	0.000	0.000	0.000
288	A	433	ARG	1	0.891	0.931	40.359	0.014	0.014	0.000	0.000	0.000	0.000
289	A	434	LEU	0	-0.027	-0.016	35.367	0.003	0.003	0.000	0.000	0.000	0.000
290	A	435	THR	0	0.025	0.015	35.570	0.003	0.003	0.000	0.000	0.000	0.000
291	A	436	GLU	-1	-0.870	-0.927	38.367	-0.015	-0.015	0.000	0.000	0.000	0.000
292	A	437	ARG	1	0.940	0.959	42.106	0.002	0.002	0.000	0.000	0.000	0.000
293	A	438	ASP	-1	-0.905	-0.954	43.783	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	439	ILE	0	-0.057	-0.021	39.673	0.001	0.001	0.000	0.000	0.000	0.000
295	A	440	PRO	0	0.025	0.034	43.395	0.001	0.001	0.000	0.000	0.000	0.000
296	A	441	VAL	0	-0.007	-0.025	44.998	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	442	GLU	-1	-0.789	-0.875	46.313	-0.016	-0.016	0.000	0.000	0.000	0.000
298	A	443	LYS	1	0.846	0.930	47.430	0.007	0.007	0.000	0.000	0.000	0.000
299	A	444	VAL	0	0.010	0.001	47.444	0.000	0.000	0.000	0.000	0.000	0.000
300	A	445	GLU	-1	-0.877	-0.934	50.136	-0.008	-0.008	0.000	0.000	0.000	0.000
301	A	446	LEU	0	0.010	0.007	48.425	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	447	LYS	1	0.922	0.945	52.957	0.011	0.011	0.000	0.000	0.000	0.000
303	A	448	ASP	-1	-0.759	-0.827	51.616	-0.016	-0.016	0.000	0.000	0.000	0.000
304	A	449	SER	0	0.016	-0.007	48.962	0.001	0.001	0.000	0.000	0.000	0.000
305	A	450	VAL	0	-0.043	-0.019	43.644	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	451	PHE	0	-0.036	-0.008	42.638	0.001	0.001	0.000	0.000	0.000	0.000
307	A	452	GLU	-1	-0.813	-0.897	37.939	-0.035	-0.035	0.000	0.000	0.000	0.000
308	A	453	PHE	0	0.017	-0.019	38.245	0.001	0.001	0.000	0.000	0.000	0.000
309	A	454	GLY	0	0.028	0.019	36.411	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	455	TRP	0	-0.062	-0.038	34.913	0.000	0.000	0.000	0.000	0.000	0.000
311	A	456	GLU	-1	-0.784	-0.857	34.718	-0.050	-0.050	0.000	0.000	0.000	0.000
312	A	457	PRO	0	-0.052	-0.028	30.042	0.003	0.003	0.000	0.000	0.000	0.000
313	A	458	HIS	0	-0.036	-0.023	26.939	0.004	0.004	0.000	0.000	0.000	0.000
314	A	459	GLY	0	0.051	0.040	32.243	0.001	0.001	0.000	0.000	0.000	0.000
315	A	460	ASN	0	-0.023	-0.015	35.977	0.002	0.002	0.000	0.000	0.000	0.000
316	A	461	ARG	1	0.753	0.821	38.598	0.046	0.046	0.000	0.000	0.000	0.000
317	A	462	PHE	0	-0.015	-0.014	39.002	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	463	VAL	0	0.010	0.014	40.194	0.001	0.001	0.000	0.000	0.000	0.000
319	A	464	THR	0	-0.009	-0.005	41.120	0.001	0.001	0.000	0.000	0.000	0.000
320	A	465	ILE	0	-0.028	-0.011	41.915	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	466	SER	0	-0.037	-0.042	45.050	0.001	0.001	0.000	0.000	0.000	0.000
322	A	467	VAL	0	0.045	0.025	47.927	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	468	HIS	0	-0.009	-0.010	50.835	0.001	0.001	0.000	0.000	0.000	0.000
324	A	469	GLU	-1	-0.895	-0.946	50.311	-0.013	-0.013	0.000	0.000	0.000	0.000
325	A	470	VAL	0	-0.033	-0.031	53.382	0.001	0.001	0.000	0.000	0.000	0.000
326	A	471	ALA	0	0.001	-0.013	55.281	0.000	0.000	0.000	0.000	0.000	0.000
327	A	472	ASP	-1	-0.949	-0.965	56.627	-0.010	-0.010	0.000	0.000	0.000	0.000
328	A	473	MET	0	-0.018	0.010	51.048	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	474	ASN	0	0.031	0.018	54.064	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	475	TYR	0	0.024	-0.008	49.395	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	476	ALA	0	-0.061	-0.027	51.046	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	477	ILE	0	-0.038	-0.017	53.429	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	478	PRO	0	-0.033	0.007	51.578	0.000	0.000	0.000	0.000	0.000	0.000
334	A	479	ALA	0	0.021	-0.010	51.862	0.001	0.001	0.000	0.000	0.000	0.000
335	A	480	ASN	0	-0.038	-0.022	46.424	0.002	0.002	0.000	0.000	0.000	0.000
336	A	481	THR	0	-0.019	0.000	49.515	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	482	ILE	0	0.010	0.019	44.674	0.000	0.000	0.000	0.000	0.000	0.000
338	A	483	ARG	1	0.753	0.856	46.188	0.020	0.020	0.000	0.000	0.000	0.000
339	A	484	PHE	0	0.041	0.019	42.552	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	485	TYR	0	0.011	0.002	44.209	0.003	0.003	0.000	0.000	0.000	0.000
341	A	486	ALA	0	0.035	0.004	43.767	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	487	PRO	0	-0.011	0.003	43.601	0.002	0.002	0.000	0.000	0.000	0.000
343	A	488	GLU	-1	-0.775	-0.880	46.602	-0.018	-0.018	0.000	0.000	0.000	0.000
344	A	489	THR	0	-0.028	-0.022	48.714	0.000	0.000	0.000	0.000	0.000	0.000
345	A	490	LYS	1	0.879	0.954	50.986	0.015	0.015	0.000	0.000	0.000	0.000
346	A	491	GLU	-1	-0.798	-0.908	52.659	-0.017	-0.017	0.000	0.000	0.000	0.000
347	A	492	LYS	1	0.826	0.895	53.254	0.015	0.015	0.000	0.000	0.000	0.000
348	A	493	THR	0	0.048	0.027	57.025	0.001	0.001	0.000	0.000	0.000	0.000
349	A	494	ASP	-1	-0.896	-0.930	57.369	-0.011	-0.011	0.000	0.000	0.000	0.000
350	A	495	VAL	0	-0.097	-0.052	53.966	0.001	0.001	0.000	0.000	0.000	0.000
351	A	496	ILE	0	-0.015	-0.009	49.893	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	497	LYS	1	0.859	0.946	47.636	0.020	0.020	0.000	0.000	0.000	0.000
353	A	498	ARG	1	0.863	0.910	48.423	0.014	0.014	0.000	0.000	0.000	0.000
354	A	499	TRP	0	-0.046	-0.021	41.645	0.000	0.000	0.000	0.000	0.000	0.000
355	A	500	SER	0	-0.030	-0.018	47.907	0.001	0.001	0.000	0.000	0.000	0.000
356	A	501	LEU	0	0.011	0.004	48.707	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	502	VAL	0	0.013	0.005	46.227	0.000	0.000	0.000	0.000	0.000	0.000
358	A	503	LYS	1	0.812	0.873	48.962	0.027	0.027	0.000	0.000	0.000	0.000
359	A	504	GLU	-1	-0.839	-0.909	49.251	-0.020	-0.020	0.000	0.000	0.000	0.000
360	A	505	ILE	0	-0.024	-0.009	47.707	0.000	0.000	0.000	0.000	0.000	0.000
361	A	506	PRO	0	0.022	0.011	50.534	0.000	0.000	0.000	0.000	0.000	0.000
362	A	507	LYS	1	0.915	0.956	52.913	0.017	0.017	0.000	0.000	0.000	0.000
363	A	508	THR	0	0.024	0.013	48.245	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	509	PHE	0	0.029	-0.020	47.191	0.001	0.001	0.000	0.000	0.000	0.000
365	A	510	ALA	0	-0.044	-0.005	43.855	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	511	ASN	0	0.004	-0.007	40.911	0.000	0.000	0.000	0.000	0.000	0.000
367	A	512	THR	0	0.004	0.008	36.335	0.000	0.000	0.000	0.000	0.000	0.000
368	A	513	VAL	0	0.007	-0.002	37.135	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	514	SER	0	-0.023	-0.020	32.718	-0.003	-0.003	0.000	0.000	0.000	0.000
370	A	515	TRP	0	0.020	0.006	33.537	-0.002	-0.002	0.000	0.000	0.000	0.000
371	A	516	SER	0	0.016	0.006	31.073	-0.005	-0.005	0.000	0.000	0.000	0.000
372	A	517	PRO	0	-0.014	-0.017	26.698	0.006	0.006	0.000	0.000	0.000	0.000
373	A	518	ALA	0	-0.008	-0.001	28.830	0.001	0.001	0.000	0.000	0.000	0.000
374	A	519	GLY	0	0.005	0.017	30.057	0.004	0.004	0.000	0.000	0.000	0.000
375	A	520	ARG	1	0.848	0.895	33.577	0.053	0.053	0.000	0.000	0.000	0.000
376	A	521	PHE	0	-0.067	-0.037	34.546	0.004	0.004	0.000	0.000	0.000	0.000
377	A	522	VAL	0	0.012	0.005	35.421	-0.002	-0.002	0.000	0.000	0.000	0.000
378	A	523	VAL	0	-0.033	-0.016	35.810	0.002	0.002	0.000	0.000	0.000	0.000
379	A	524	VAL	0	-0.004	0.002	38.000	0.001	0.001	0.000	0.000	0.000	0.000
380	A	525	GLY	0	0.049	0.013	40.769	0.000	0.000	0.000	0.000	0.000	0.000
381	A	526	ALA	0	-0.034	0.002	41.386	0.001	0.001	0.000	0.000	0.000	0.000
382	A	527	LEU	0	0.014	-0.002	35.545	-0.003	-0.003	0.000	0.000	0.000	0.000
383	A	528	VAL	0	-0.039	-0.022	39.522	0.003	0.003	0.000	0.000	0.000	0.000
384	A	529	GLY	0	0.043	0.004	39.130	-0.002	-0.002	0.000	0.000	0.000	0.000
385	A	530	PRO	0	-0.038	-0.025	40.256	0.001	0.001	0.000	0.000	0.000	0.000
386	A	531	ASN	0	-0.013	0.004	43.413	0.002	0.002	0.000	0.000	0.000	0.000
387	A	532	MET	0	-0.017	0.008	43.434	0.001	0.001	0.000	0.000	0.000	0.000
388	A	533	ARG	1	0.970	0.978	43.825	0.021	0.021	0.000	0.000	0.000	0.000
389	A	534	ARG	1	0.941	0.975	44.130	0.033	0.033	0.000	0.000	0.000	0.000
390	A	535	SER	0	-0.007	0.003	40.204	0.001	0.001	0.000	0.000	0.000	0.000
391	A	536	ASP	-1	-0.923	-0.964	42.185	-0.035	-0.035	0.000	0.000	0.000	0.000
392	A	537	LEU	0	-0.011	0.002	37.388	0.000	0.000	0.000	0.000	0.000	0.000
393	A	538	GLN	0	0.040	0.021	41.505	0.000	0.000	0.000	0.000	0.000	0.000
394	A	539	PHE	0	-0.009	-0.007	35.855	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	540	TYR	0	-0.010	-0.026	39.953	0.003	0.003	0.000	0.000	0.000	0.000
396	A	541	ASP	-1	-0.770	-0.865	39.754	-0.055	-0.055	0.000	0.000	0.000	0.000
397	A	542	MET	0	0.008	0.009	40.247	0.004	0.004	0.000	0.000	0.000	0.000
398	A	543	ASP	-1	-0.812	-0.868	39.465	-0.044	-0.044	0.000	0.000	0.000	0.000
399	A	544	TYR	0	-0.020	-0.008	42.113	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	545	PRO	0	-0.012	-0.009	42.573	0.002	0.002	0.000	0.000	0.000	0.000
401	A	546	GLY	0	-0.029	-0.009	45.241	0.001	0.001	0.000	0.000	0.000	0.000
402	A	547	GLU	-1	-0.898	-0.950	48.284	-0.030	-0.030	0.000	0.000	0.000	0.000
403	A	548	LYS	1	0.932	0.962	51.550	0.029	0.029	0.000	0.000	0.000	0.000
404	A	549	ASN	0	0.009	0.014	49.044	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	550	ILE	0	-0.025	-0.020	47.869	0.002	0.002	0.000	0.000	0.000	0.000
406	A	551	ASN	0	-0.018	-0.019	49.117	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	552	ASP	-1	-0.799	-0.884	51.704	-0.023	-0.023	0.000	0.000	0.000	0.000
408	A	553	ASN	0	-0.044	-0.023	52.537	0.001	0.001	0.000	0.000	0.000	0.000
409	A	554	ASN	0	0.033	0.001	52.019	-0.002	-0.002	0.000	0.000	0.000	0.000
410	A	555	ASP	-1	-0.913	-0.912	51.913	-0.021	-0.021	0.000	0.000	0.000	0.000
411	A	556	VAL	0	-0.027	-0.036	48.079	0.001	0.001	0.000	0.000	0.000	0.000
412	A	557	SER	0	-0.054	-0.021	44.371	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	558	ALA	0	0.008	-0.017	44.205	-0.002	-0.002	0.000	0.000	0.000	0.000
414	A	559	SER	0	-0.028	0.014	44.869	0.003	0.003	0.000	0.000	0.000	0.000
415	A	560	LEU	0	0.014	0.004	44.339	-0.002	-0.002	0.000	0.000	0.000	0.000
416	A	561	LYS	1	0.860	0.931	44.834	0.038	0.038	0.000	0.000	0.000	0.000
417	A	562	ASP	-1	-0.862	-0.924	44.267	-0.038	-0.038	0.000	0.000	0.000	0.000
418	A	563	VAL	0	-0.043	-0.033	40.468	0.000	0.000	0.000	0.000	0.000	0.000
419	A	564	ALA	0	-0.019	-0.010	40.896	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	565	HIS	0	-0.008	-0.008	43.058	0.001	0.001	0.000	0.000	0.000	0.000
421	A	566	PRO	0	-0.030	-0.002	39.372	0.001	0.001	0.000	0.000	0.000	0.000
422	A	567	THR	0	0.041	0.011	42.380	0.001	0.001	0.000	0.000	0.000	0.000
423	A	568	TYR	0	-0.026	-0.013	35.932	0.002	0.002	0.000	0.000	0.000	0.000
424	A	569	SER	0	0.052	0.020	41.334	0.001	0.001	0.000	0.000	0.000	0.000
425	A	570	ALA	0	-0.016	0.002	39.091	0.002	0.002	0.000	0.000	0.000	0.000
426	A	571	ALA	0	0.022	0.031	36.289	0.000	0.000	0.000	0.000	0.000	0.000
427	A	572	THR	0	0.076	0.024	34.107	0.002	0.002	0.000	0.000	0.000	0.000
428	A	573	ASN	0	-0.058	-0.021	31.218	0.003	0.003	0.000	0.000	0.000	0.000
429	A	574	ILE	0	0.057	0.025	32.138	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	575	THR	0	-0.016	-0.005	26.243	0.004	0.004	0.000	0.000	0.000	0.000
431	A	576	TRP	0	0.019	0.012	28.052	-0.004	-0.004	0.000	0.000	0.000	0.000
432	A	577	ASP	-1	-0.757	-0.830	24.072	-0.146	-0.146	0.000	0.000	0.000	0.000
433	A	578	PRO	0	0.023	0.004	20.152	0.013	0.013	0.000	0.000	0.000	0.000
434	A	579	SER	0	-0.052	-0.050	23.178	0.011	0.011	0.000	0.000	0.000	0.000
435	A	580	GLY	0	-0.010	-0.002	24.925	0.010	0.010	0.000	0.000	0.000	0.000
436	A	581	ARG	1	0.890	0.946	23.484	0.162	0.162	0.000	0.000	0.000	0.000
437	A	582	TYR	0	-0.036	-0.030	26.167	0.006	0.006	0.000	0.000	0.000	0.000
438	A	583	VAL	0	0.006	0.010	28.789	-0.002	-0.002	0.000	0.000	0.000	0.000
439	A	584	THR	0	-0.003	0.000	28.147	0.001	0.001	0.000	0.000	0.000	0.000
440	A	585	ALA	0	0.004	0.003	30.559	0.004	0.004	0.000	0.000	0.000	0.000
441	A	586	TRP	0	0.007	-0.017	28.303	0.000	0.000	0.000	0.000	0.000	0.000
442	A	587	SER	0	0.047	0.023	32.922	0.006	0.006	0.000	0.000	0.000	0.000
443	A	588	SER	0	0.005	0.008	31.818	0.000	0.000	0.000	0.000	0.000	0.000
444	A	589	SER	0	0.040	0.003	33.773	0.003	0.003	0.000	0.000	0.000	0.000
445	A	590	LEU	0	-0.013	-0.004	31.163	0.003	0.003	0.000	0.000	0.000	0.000
446	A	591	LYS	1	0.847	0.916	30.579	0.050	0.050	0.000	0.000	0.000	0.000
447	A	592	HIS	0	-0.020	-0.003	36.912	0.003	0.003	0.000	0.000	0.000	0.000
448	A	593	LYS	1	0.805	0.892	39.819	0.024	0.024	0.000	0.000	0.000	0.000
449	A	594	VAL	0	0.026	0.025	42.213	-0.001	-0.001	0.000	0.000	0.000	0.000
450	A	595	GLU	-1	-0.847	-0.922	43.825	-0.022	-0.022	0.000	0.000	0.000	0.000
451	A	596	HIS	0	-0.005	0.006	43.425	0.001	0.001	0.000	0.000	0.000	0.000
452	A	597	GLY	0	0.049	0.023	48.094	0.001	0.001	0.000	0.000	0.000	0.000
453	A	598	TYR	0	-0.087	-0.062	51.031	0.000	0.000	0.000	0.000	0.000	0.000
454	A	599	LYS	1	0.876	0.922	54.775	0.014	0.014	0.000	0.000	0.000	0.000
455	A	600	ILE	0	-0.030	-0.009	57.785	0.000	0.000	0.000	0.000	0.000	0.000
456	A	601	PHE	0	0.037	0.006	59.696	0.000	0.000	0.000	0.000	0.000	0.000
457	A	602	ASN	0	-0.001	-0.001	64.189	0.000	0.000	0.000	0.000	0.000	0.000
458	A	603	ILE	0	0.030	-0.007	67.950	0.000	0.000	0.000	0.000	0.000	0.000
459	A	604	ALA	0	-0.020	0.004	70.357	0.000	0.000	0.000	0.000	0.000	0.000
460	A	605	GLY	0	0.006	0.013	66.429	0.000	0.000	0.000	0.000	0.000	0.000
461	A	606	ASN	0	-0.022	-0.012	65.458	0.000	0.000	0.000	0.000	0.000	0.000
462	A	607	LEU	0	-0.012	-0.002	58.336	0.000	0.000	0.000	0.000	0.000	0.000
463	A	608	VAL	0	-0.025	-0.016	62.971	0.001	0.001	0.000	0.000	0.000	0.000
464	A	609	LYS	1	0.824	0.900	56.094	0.009	0.009	0.000	0.000	0.000	0.000
465	A	610	GLU	-1	-0.827	-0.903	54.718	-0.013	-0.013	0.000	0.000	0.000	0.000
466	A	611	ASP	-1	-0.790	-0.850	52.001	-0.008	-0.008	0.000	0.000	0.000	0.000
467	A	612	ILE	0	0.009	0.010	47.136	-0.001	-0.001	0.000	0.000	0.000	0.000
468	A	613	ILE	0	-0.036	-0.027	47.114	0.001	0.001	0.000	0.000	0.000	0.000
469	A	614	ALA	0	0.059	0.020	41.877	-0.001	-0.001	0.000	0.000	0.000	0.000
470	A	615	GLY	0	0.019	0.012	43.305	0.001	0.001	0.000	0.000	0.000	0.000
471	A	616	PHE	0	-0.047	-0.017	43.878	0.000	0.000	0.000	0.000	0.000	0.000
472	A	617	LYS	1	0.987	0.975	45.526	0.019	0.019	0.000	0.000	0.000	0.000
473	A	618	ASN	0	-0.036	-0.026	49.033	0.000	0.000	0.000	0.000	0.000	0.000
474	A	619	PHE	0	0.011	0.029	52.697	0.001	0.001	0.000	0.000	0.000	0.000
475	A	620	ALA	0	0.014	0.005	55.895	-0.001	-0.001	0.000	0.000	0.000	0.000
476	A	621	TRP	0	0.022	0.017	59.032	0.001	0.001	0.000	0.000	0.000	0.000
477	A	622	ARG	1	0.972	0.984	62.511	0.007	0.007	0.000	0.000	0.000	0.000
478	A	623	PRO	0	0.006	0.013	64.255	0.000	0.000	0.000	0.000	0.000	0.000
479	A	624	ARG	1	0.949	0.958	67.358	0.007	0.007	0.000	0.000	0.000	0.000
480	A	625	PRO	0	0.041	0.034	70.923	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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