FMO DATABASE

FMODB ID: 7MJ6K

Calculation Name: 1EWR-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1EWR

Chain ID: A

ChEMBL ID:

UniProt ID: Q56215

Base Structure: X-ray

Registration Date: 2023-09-26

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	458
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8105500.840786
FMO2-HF: Nuclear repulsion	7931627.071611
FMO2-HF: Total energy	-173873.769175
FMO2-MP2: Total energy	-174390.599948

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:131:ALA)

Summations of interaction energy for fragment #1(A:131:ALA)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-18.321	-11.632	6.029	-5.063	-7.653	0.004

Interaction energy analysis for fragmet #1(A:131:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.011 / q_NPA : -0.019

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	133	TYR	0	-0.043	-0.045	2.903	-2.570	0.971	1.035	-1.875	-2.701	-0.005
4	A	134	LEU	0	0.002	0.030	5.936	0.131	0.131	0.000	0.000	0.000	0.000
5	A	135	ALA	0	0.013	-0.029	9.516	0.079	0.079	0.000	0.000	0.000	0.000
6	A	136	ALA	0	0.015	0.041	11.388	0.063	0.063	0.000	0.000	0.000	0.000
7	A	137	ILE	0	-0.004	-0.026	14.946	0.012	0.012	0.000	0.000	0.000	0.000
8	A	138	ALA	0	0.005	0.011	17.501	0.025	0.025	0.000	0.000	0.000	0.000
9	A	139	THR	0	-0.023	-0.024	20.649	0.009	0.009	0.000	0.000	0.000	0.000
10	A	140	GLY	0	0.032	-0.005	23.640	0.008	0.008	0.000	0.000	0.000	0.000
11	A	141	ASP	-1	-0.924	-0.960	24.869	-0.106	-0.106	0.000	0.000	0.000	0.000
12	A	142	GLY	0	-0.022	-0.015	23.310	0.005	0.005	0.000	0.000	0.000	0.000
13	A	143	TRP	0	-0.050	-0.047	20.044	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	144	GLY	0	-0.013	0.009	18.383	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	145	LEU	0	-0.011	-0.003	11.903	-0.032	-0.032	0.000	0.000	0.000	0.000
16	A	146	ALA	0	-0.030	0.022	12.515	0.048	0.048	0.000	0.000	0.000	0.000
17	A	147	PHE	0	0.005	0.000	7.007	-0.125	-0.125	0.000	0.000	0.000	0.000
18	A	148	LEU	0	0.017	0.008	7.474	0.170	0.170	0.000	0.000	0.000	0.000
19	A	149	ASP	-1	-0.756	-0.850	3.015	-3.276	-1.775	0.177	-0.896	-0.783	-0.009
20	A	150	VAL	0	0.044	0.005	5.458	0.430	0.430	0.000	0.000	0.000	0.000
21	A	151	SER	0	-0.060	-0.010	4.994	0.438	0.438	0.000	0.000	0.000	0.000
22	A	152	THR	0	-0.083	-0.072	3.226	0.162	0.617	0.019	-0.125	-0.348	0.000
23	A	153	GLY	0	0.070	0.032	5.812	0.104	0.104	0.000	0.000	0.000	0.000
24	A	154	GLU	-1	-0.851	-0.895	4.364	0.159	0.353	0.000	-0.027	-0.167	0.000
25	A	155	PHE	0	0.037	-0.004	6.515	-0.296	-0.296	0.000	0.000	0.000	0.000
26	A	156	LYS	1	0.829	0.923	4.812	0.478	0.478	0.000	0.000	0.000	0.000
27	A	157	GLY	0	0.075	0.023	10.186	-0.155	-0.155	0.000	0.000	0.000	0.000
28	A	158	THR	0	-0.079	-0.065	12.686	0.068	0.068	0.000	0.000	0.000	0.000
29	A	159	VAL	0	0.041	0.043	15.519	-0.037	-0.037	0.000	0.000	0.000	0.000
30	A	160	LEU	0	-0.058	-0.023	15.592	0.029	0.029	0.000	0.000	0.000	0.000
31	A	161	LYS	1	1.019	1.000	19.978	0.127	0.127	0.000	0.000	0.000	0.000
32	A	162	SER	0	0.032	0.010	22.829	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	163	LYS	1	0.891	0.938	21.355	0.221	0.221	0.000	0.000	0.000	0.000
34	A	164	SER	0	-0.001	-0.012	20.777	-0.029	-0.029	0.000	0.000	0.000	0.000
35	A	165	ALA	0	0.085	0.033	19.037	-0.026	-0.026	0.000	0.000	0.000	0.000
36	A	166	LEU	0	-0.015	0.008	16.589	-0.028	-0.028	0.000	0.000	0.000	0.000
37	A	167	TYR	0	-0.037	-0.057	15.662	-0.061	-0.061	0.000	0.000	0.000	0.000
38	A	168	ASP	-1	-0.826	-0.900	15.553	-0.380	-0.380	0.000	0.000	0.000	0.000
39	A	169	GLU	-1	-0.722	-0.846	11.933	-0.425	-0.425	0.000	0.000	0.000	0.000
40	A	170	LEU	0	-0.095	-0.050	11.023	-0.146	-0.146	0.000	0.000	0.000	0.000
41	A	171	PHE	0	0.015	0.007	11.199	-0.202	-0.202	0.000	0.000	0.000	0.000
42	A	172	ARG	1	0.826	0.919	10.001	0.133	0.133	0.000	0.000	0.000	0.000
43	A	173	HIS	0	-0.043	-0.013	6.316	-0.409	-0.409	0.000	0.000	0.000	0.000
44	A	174	ARG	1	0.923	0.981	6.448	0.523	0.523	0.000	0.000	0.000	0.000
45	A	175	PRO	0	-0.002	0.017	7.702	-0.420	-0.420	0.000	0.000	0.000	0.000
46	A	176	ALA	0	-0.024	-0.017	8.692	0.262	0.262	0.000	0.000	0.000	0.000
47	A	177	GLU	-1	-0.798	-0.866	10.709	-0.483	-0.483	0.000	0.000	0.000	0.000
48	A	178	VAL	0	-0.028	-0.021	12.070	-0.059	-0.059	0.000	0.000	0.000	0.000
49	A	179	LEU	0	0.010	0.005	14.426	0.067	0.067	0.000	0.000	0.000	0.000
50	A	180	LEU	0	-0.019	-0.010	16.977	0.009	0.009	0.000	0.000	0.000	0.000
51	A	181	ALA	0	0.006	0.005	19.938	0.018	0.018	0.000	0.000	0.000	0.000
52	A	182	PRO	0	0.022	-0.001	22.470	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	183	GLU	-1	-0.631	-0.779	25.473	-0.215	-0.215	0.000	0.000	0.000	0.000
54	A	184	LEU	0	-0.065	-0.034	21.457	0.005	0.005	0.000	0.000	0.000	0.000
55	A	185	LEU	0	-0.015	0.002	22.580	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	186	GLU	-1	-0.933	-0.952	25.749	-0.165	-0.165	0.000	0.000	0.000	0.000
57	A	187	ASN	0	-0.036	-0.032	27.698	0.011	0.011	0.000	0.000	0.000	0.000
58	A	188	GLY	0	0.054	0.029	28.466	-0.013	-0.013	0.000	0.000	0.000	0.000
59	A	189	ALA	0	-0.037	-0.012	29.769	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	190	PHE	0	-0.004	-0.021	21.066	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	191	LEU	0	0.042	0.026	23.749	-0.028	-0.028	0.000	0.000	0.000	0.000
62	A	192	ASP	-1	-0.815	-0.938	24.464	-0.279	-0.279	0.000	0.000	0.000	0.000
63	A	193	GLU	-1	-0.832	-0.858	24.379	-0.262	-0.262	0.000	0.000	0.000	0.000
64	A	194	PHE	0	0.045	0.006	16.492	-0.024	-0.024	0.000	0.000	0.000	0.000
65	A	195	ARG	1	0.889	0.943	20.726	0.251	0.251	0.000	0.000	0.000	0.000
66	A	196	LYS	1	0.832	0.941	22.735	0.257	0.257	0.000	0.000	0.000	0.000
67	A	197	ARG	1	0.882	0.942	18.978	0.366	0.366	0.000	0.000	0.000	0.000
68	A	198	PHE	0	-0.061	-0.036	17.987	-0.044	-0.044	0.000	0.000	0.000	0.000
69	A	199	PRO	0	0.008	0.024	13.995	-0.069	-0.069	0.000	0.000	0.000	0.000
70	A	200	VAL	0	0.002	-0.004	14.309	0.092	0.092	0.000	0.000	0.000	0.000
71	A	201	MET	0	-0.048	-0.021	15.461	-0.046	-0.046	0.000	0.000	0.000	0.000
72	A	202	LEU	0	-0.061	-0.019	16.757	0.017	0.017	0.000	0.000	0.000	0.000
73	A	203	SER	0	-0.011	-0.016	17.628	0.070	0.070	0.000	0.000	0.000	0.000
74	A	204	GLU	-1	-0.946	-0.975	19.509	-0.262	-0.262	0.000	0.000	0.000	0.000
75	A	205	ALA	0	-0.032	-0.032	19.461	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	206	PRO	0	-0.005	0.013	21.463	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	207	PHE	0	0.018	0.005	18.472	-0.009	-0.009	0.000	0.000	0.000	0.000
78	A	208	GLU	-1	-0.888	-0.958	22.217	-0.145	-0.145	0.000	0.000	0.000	0.000
79	A	209	PRO	0	-0.072	-0.040	22.617	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	210	GLU	-1	-0.814	-0.897	18.559	-0.113	-0.113	0.000	0.000	0.000	0.000
81	A	211	GLY	0	0.072	0.053	20.881	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	212	GLU	-1	-0.950	-0.982	21.932	-0.024	-0.024	0.000	0.000	0.000	0.000
83	A	213	GLY	0	0.057	0.019	21.566	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	214	PRO	0	0.011	-0.008	21.525	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	215	LEU	0	0.059	0.029	22.201	-0.017	-0.017	0.000	0.000	0.000	0.000
86	A	216	ALA	0	0.033	0.027	21.557	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	217	LEU	0	-0.013	0.003	16.713	-0.030	-0.030	0.000	0.000	0.000	0.000
88	A	218	ARG	1	0.846	0.942	18.161	0.076	0.076	0.000	0.000	0.000	0.000
89	A	219	ARG	1	0.788	0.869	19.601	0.186	0.186	0.000	0.000	0.000	0.000
90	A	220	ALA	0	0.038	0.020	16.332	-0.011	-0.011	0.000	0.000	0.000	0.000
91	A	221	ARG	1	0.737	0.845	14.731	0.092	0.092	0.000	0.000	0.000	0.000
92	A	222	GLY	0	0.021	-0.006	15.476	-0.016	-0.016	0.000	0.000	0.000	0.000
93	A	223	ALA	0	0.035	0.013	17.230	0.001	0.001	0.000	0.000	0.000	0.000
94	A	224	LEU	0	-0.027	-0.007	11.011	-0.018	-0.018	0.000	0.000	0.000	0.000
95	A	225	LEU	0	0.017	0.024	14.094	0.002	0.002	0.000	0.000	0.000	0.000
96	A	226	ALA	0	0.060	0.033	15.603	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	227	TYR	0	-0.041	-0.031	14.335	0.047	0.047	0.000	0.000	0.000	0.000
98	A	228	ALA	0	-0.008	0.002	12.448	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	229	GLN	0	-0.025	-0.032	14.480	0.021	0.021	0.000	0.000	0.000	0.000
100	A	230	ARG	1	0.923	0.975	17.400	0.296	0.296	0.000	0.000	0.000	0.000
101	A	231	THR	0	-0.049	-0.051	15.451	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	232	GLN	0	-0.039	-0.003	14.085	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	233	GLY	0	-0.043	-0.013	16.575	0.036	0.036	0.000	0.000	0.000	0.000
104	A	234	GLY	0	0.030	0.006	18.859	0.025	0.025	0.000	0.000	0.000	0.000
105	A	235	ALA	0	-0.006	-0.005	18.015	-0.021	-0.021	0.000	0.000	0.000	0.000
106	A	236	LEU	0	0.026	0.023	13.019	-0.013	-0.013	0.000	0.000	0.000	0.000
107	A	237	SER	0	-0.051	-0.018	12.939	0.039	0.039	0.000	0.000	0.000	0.000
108	A	238	LEU	0	-0.003	-0.016	10.618	-0.026	-0.026	0.000	0.000	0.000	0.000
109	A	239	GLN	0	-0.010	-0.002	7.843	0.083	0.083	0.000	0.000	0.000	0.000
110	A	240	PRO	0	0.005	-0.023	12.000	-0.064	-0.064	0.000	0.000	0.000	0.000
111	A	241	PHE	0	0.035	0.030	12.644	0.029	0.029	0.000	0.000	0.000	0.000
112	A	242	ARG	1	0.930	0.961	8.795	-0.249	-0.249	0.000	0.000	0.000	0.000
113	A	243	PHE	0	0.018	0.011	12.735	-0.066	-0.066	0.000	0.000	0.000	0.000
114	A	244	TYR	0	-0.076	-0.075	10.922	0.043	0.043	0.000	0.000	0.000	0.000
115	A	245	ASP	-1	-0.801	-0.904	14.582	-0.108	-0.108	0.000	0.000	0.000	0.000
116	A	246	PRO	0	-0.039	-0.016	14.819	0.032	0.032	0.000	0.000	0.000	0.000
117	A	247	GLY	0	-0.040	-0.017	16.455	0.011	0.011	0.000	0.000	0.000	0.000
118	A	248	ALA	0	-0.024	-0.006	18.843	0.010	0.010	0.000	0.000	0.000	0.000
119	A	249	PHE	0	-0.098	-0.058	15.313	0.041	0.041	0.000	0.000	0.000	0.000
120	A	250	MET	0	0.031	0.042	17.794	-0.025	-0.025	0.000	0.000	0.000	0.000
121	A	251	ARG	1	0.826	0.899	17.536	0.051	0.051	0.000	0.000	0.000	0.000
122	A	252	LEU	0	-0.020	-0.058	14.546	0.019	0.019	0.000	0.000	0.000	0.000
123	A	253	PRO	0	0.011	0.018	16.107	-0.044	-0.044	0.000	0.000	0.000	0.000
124	A	254	GLU	-1	-0.773	-0.869	15.837	-0.427	-0.427	0.000	0.000	0.000	0.000
125	A	255	ALA	0	0.025	0.003	16.911	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	256	THR	0	0.007	0.009	18.644	0.008	0.008	0.000	0.000	0.000	0.000
127	A	257	LEU	0	0.010	0.005	12.120	0.020	0.020	0.000	0.000	0.000	0.000
128	A	258	ARG	1	0.805	0.902	15.957	0.461	0.461	0.000	0.000	0.000	0.000
129	A	259	ALA	0	-0.005	0.001	17.632	0.022	0.022	0.000	0.000	0.000	0.000
130	A	260	LEU	0	-0.064	-0.062	18.372	0.021	0.021	0.000	0.000	0.000	0.000
131	A	261	GLU	-1	-0.892	-0.930	17.286	-0.067	-0.067	0.000	0.000	0.000	0.000
132	A	262	VAL	0	0.018	0.005	12.300	0.036	0.036	0.000	0.000	0.000	0.000
133	A	263	PHE	0	-0.013	-0.017	8.899	0.034	0.034	0.000	0.000	0.000	0.000
134	A	264	GLU	-1	-0.889	-0.949	11.757	-0.647	-0.647	0.000	0.000	0.000	0.000
135	A	265	PRO	0	-0.011	0.006	14.140	0.043	0.043	0.000	0.000	0.000	0.000
136	A	266	LEU	0	-0.036	-0.023	17.728	-0.027	-0.027	0.000	0.000	0.000	0.000
137	A	267	ARG	1	0.961	0.967	20.767	0.101	0.101	0.000	0.000	0.000	0.000
138	A	268	GLY	0	-0.014	0.000	21.803	0.022	0.022	0.000	0.000	0.000	0.000
139	A	269	GLN	0	-0.035	-0.016	18.802	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	270	ASP	-1	-0.798	-0.867	17.139	0.023	0.023	0.000	0.000	0.000	0.000
141	A	271	THR	0	-0.001	0.002	13.240	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	272	LEU	0	-0.011	0.001	14.857	0.043	0.043	0.000	0.000	0.000	0.000
143	A	273	PHE	0	0.005	-0.011	7.073	0.054	0.054	0.000	0.000	0.000	0.000
144	A	274	SER	0	0.034	0.005	12.638	0.096	0.096	0.000	0.000	0.000	0.000
145	A	275	VAL	0	0.004	-0.001	14.030	0.061	0.061	0.000	0.000	0.000	0.000
146	A	276	LEU	0	-0.008	-0.011	14.053	0.024	0.024	0.000	0.000	0.000	0.000
147	A	277	ASP	-1	-0.894	-0.901	10.362	0.925	0.925	0.000	0.000	0.000	0.000
148	A	278	GLU	-1	-0.812	-0.889	12.993	0.361	0.361	0.000	0.000	0.000	0.000
149	A	279	THR	0	-0.073	-0.054	9.710	0.116	0.116	0.000	0.000	0.000	0.000
150	A	280	ARG	1	0.933	0.957	12.755	-0.552	-0.552	0.000	0.000	0.000	0.000
151	A	281	THR	0	-0.038	-0.022	11.602	0.053	0.053	0.000	0.000	0.000	0.000
152	A	282	ALA	0	0.022	0.000	6.519	0.219	0.219	0.000	0.000	0.000	0.000
153	A	283	PRO	0	-0.042	-0.044	6.529	1.335	1.335	0.000	0.000	0.000	0.000
154	A	284	GLY	0	0.113	0.052	7.380	0.508	0.508	0.000	0.000	0.000	0.000
155	A	285	ARG	1	0.813	0.895	6.036	-0.926	-0.926	0.000	0.000	0.000	0.000
156	A	286	ARG	1	0.921	0.956	2.109	-10.866	-10.263	4.795	-2.017	-3.381	0.019
157	A	287	LEU	0	-0.045	-0.002	4.915	-1.108	-1.064	-0.001	-0.015	-0.028	0.000
158	A	288	LEU	0	0.019	0.003	7.772	-0.447	-0.447	0.000	0.000	0.000	0.000
159	A	289	GLN	0	0.010	-0.004	3.645	-1.182	-0.916	0.005	-0.104	-0.166	-0.001
160	A	290	SER	0	-0.065	-0.023	6.581	-0.720	-0.720	0.000	0.000	0.000	0.000
161	A	291	TRP	0	0.020	-0.008	7.821	-0.311	-0.311	0.000	0.000	0.000	0.000
162	A	292	LEU	0	-0.013	0.008	9.846	-0.138	-0.138	0.000	0.000	0.000	0.000
163	A	293	ARG	1	0.851	0.917	4.340	0.164	0.249	-0.001	-0.004	-0.079	0.000
164	A	294	HIS	0	-0.158	-0.058	9.784	-0.139	-0.139	0.000	0.000	0.000	0.000
165	A	295	PRO	0	0.059	0.038	12.781	0.087	0.087	0.000	0.000	0.000	0.000
166	A	296	LEU	0	-0.016	-0.023	15.894	-0.009	-0.009	0.000	0.000	0.000	0.000
167	A	297	LEU	0	0.013	0.035	18.739	-0.025	-0.025	0.000	0.000	0.000	0.000
168	A	298	ASP	-1	-0.882	-0.937	22.296	0.113	0.113	0.000	0.000	0.000	0.000
169	A	299	ARG	1	0.857	0.902	23.267	-0.102	-0.102	0.000	0.000	0.000	0.000
170	A	300	GLY	0	-0.011	-0.003	25.048	0.014	0.014	0.000	0.000	0.000	0.000
171	A	301	PRO	0	0.011	0.001	19.831	0.016	0.016	0.000	0.000	0.000	0.000
172	A	302	LEU	0	0.011	0.021	19.560	0.035	0.035	0.000	0.000	0.000	0.000
173	A	303	GLU	-1	-0.789	-0.879	21.833	0.188	0.188	0.000	0.000	0.000	0.000
174	A	304	ALA	0	0.044	0.032	21.981	0.013	0.013	0.000	0.000	0.000	0.000
175	A	305	ARG	1	0.876	0.941	14.294	-0.463	-0.463	0.000	0.000	0.000	0.000
176	A	306	LEU	0	-0.006	-0.009	20.652	0.021	0.021	0.000	0.000	0.000	0.000
177	A	307	ASP	-1	-0.836	-0.905	23.328	0.204	0.204	0.000	0.000	0.000	0.000
178	A	308	ARG	1	0.897	0.956	19.456	-0.444	-0.444	0.000	0.000	0.000	0.000
179	A	309	VAL	0	-0.041	-0.016	19.596	0.003	0.003	0.000	0.000	0.000	0.000
180	A	310	GLU	-1	-0.765	-0.841	22.328	0.174	0.174	0.000	0.000	0.000	0.000
181	A	311	GLY	0	0.019	0.009	25.114	-0.020	-0.020	0.000	0.000	0.000	0.000
182	A	312	PHE	0	-0.034	-0.030	21.603	-0.009	-0.009	0.000	0.000	0.000	0.000
183	A	313	VAL	0	0.010	0.006	24.370	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	314	ARG	1	0.829	0.909	26.732	-0.195	-0.195	0.000	0.000	0.000	0.000
185	A	315	GLU	-1	-0.887	-0.936	28.161	0.192	0.192	0.000	0.000	0.000	0.000
186	A	316	GLY	0	0.018	0.008	28.002	0.016	0.016	0.000	0.000	0.000	0.000
187	A	317	ALA	0	0.033	0.011	27.574	0.017	0.017	0.000	0.000	0.000	0.000
188	A	318	LEU	0	0.042	0.023	25.986	0.014	0.014	0.000	0.000	0.000	0.000
189	A	319	ARG	1	0.762	0.864	22.148	-0.269	-0.269	0.000	0.000	0.000	0.000
190	A	320	GLU	-1	-0.850	-0.920	23.435	0.269	0.269	0.000	0.000	0.000	0.000
191	A	321	GLY	0	-0.016	-0.003	24.767	0.010	0.010	0.000	0.000	0.000	0.000
192	A	322	VAL	0	0.049	0.013	19.912	0.014	0.014	0.000	0.000	0.000	0.000
193	A	323	ARG	1	0.786	0.904	16.979	-0.447	-0.447	0.000	0.000	0.000	0.000
194	A	324	ARG	1	0.797	0.876	20.023	-0.228	-0.228	0.000	0.000	0.000	0.000
195	A	325	LEU	0	-0.061	-0.024	22.241	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	326	LEU	0	-0.038	-0.016	16.447	0.013	0.013	0.000	0.000	0.000	0.000
197	A	327	TYR	0	-0.048	0.000	16.875	0.042	0.042	0.000	0.000	0.000	0.000
198	A	340	GLU	-1	-0.792	-0.860	14.496	0.309	0.309	0.000	0.000	0.000	0.000
199	A	341	LEU	0	0.019	-0.008	12.186	-0.031	-0.031	0.000	0.000	0.000	0.000
200	A	342	GLY	0	-0.032	0.005	16.183	-0.027	-0.027	0.000	0.000	0.000	0.000
201	A	343	ARG	1	0.886	0.918	15.126	0.070	0.070	0.000	0.000	0.000	0.000
202	A	344	ALA	0	-0.030	-0.003	16.756	0.003	0.003	0.000	0.000	0.000	0.000
203	A	345	SER	0	-0.029	-0.033	17.682	-0.014	-0.014	0.000	0.000	0.000	0.000
204	A	346	PRO	0	0.073	0.021	19.902	0.024	0.024	0.000	0.000	0.000	0.000
205	A	347	LYS	1	0.964	0.978	19.010	-0.138	-0.138	0.000	0.000	0.000	0.000
206	A	348	ASP	-1	-0.851	-0.900	15.577	0.270	0.270	0.000	0.000	0.000	0.000
207	A	349	LEU	0	0.012	0.007	17.896	0.041	0.041	0.000	0.000	0.000	0.000
208	A	350	GLY	0	-0.030	0.020	20.572	0.010	0.010	0.000	0.000	0.000	0.000
209	A	351	ALA	0	-0.058	-0.015	17.460	0.003	0.003	0.000	0.000	0.000	0.000
210	A	352	LEU	0	-0.058	-0.049	17.513	0.012	0.012	0.000	0.000	0.000	0.000
211	A	518	ARG	1	0.808	0.856	9.486	-0.495	-0.495	0.000	0.000	0.000	0.000
212	A	519	GLU	-1	-0.935	-0.974	13.258	0.471	0.471	0.000	0.000	0.000	0.000
213	A	520	ALA	0	0.105	0.059	14.824	0.066	0.066	0.000	0.000	0.000	0.000
214	A	521	ALA	0	0.051	0.017	12.118	0.041	0.041	0.000	0.000	0.000	0.000
215	A	522	ARG	1	0.874	0.942	10.375	-0.603	-0.603	0.000	0.000	0.000	0.000
216	A	523	ILE	0	0.039	0.024	12.050	0.050	0.050	0.000	0.000	0.000	0.000
217	A	524	LEU	0	-0.013	-0.003	14.366	-0.059	-0.059	0.000	0.000	0.000	0.000
218	A	525	ALA	0	-0.003	-0.002	9.922	-0.006	-0.006	0.000	0.000	0.000	0.000
219	A	526	GLU	-1	-0.791	-0.909	12.057	0.657	0.657	0.000	0.000	0.000	0.000
220	A	527	LEU	0	-0.010	-0.015	13.743	-0.092	-0.092	0.000	0.000	0.000	0.000
221	A	528	ASP	-1	-0.791	-0.865	12.414	1.182	1.182	0.000	0.000	0.000	0.000
222	A	529	VAL	0	-0.017	-0.003	11.364	-0.012	-0.012	0.000	0.000	0.000	0.000
223	A	530	TYR	0	-0.079	-0.067	14.511	-0.113	-0.113	0.000	0.000	0.000	0.000
224	A	531	ALA	0	0.000	0.004	17.876	-0.076	-0.076	0.000	0.000	0.000	0.000
225	A	532	ALA	0	0.008	0.020	14.905	-0.050	-0.050	0.000	0.000	0.000	0.000
226	A	533	LEU	0	0.023	-0.004	14.971	-0.075	-0.075	0.000	0.000	0.000	0.000
227	A	534	ALA	0	0.031	0.026	18.126	-0.057	-0.057	0.000	0.000	0.000	0.000
228	A	535	GLU	-1	-0.831	-0.880	20.126	0.275	0.275	0.000	0.000	0.000	0.000
229	A	536	VAL	0	0.025	0.018	17.411	-0.037	-0.037	0.000	0.000	0.000	0.000
230	A	537	ALA	0	-0.050	-0.030	20.723	-0.039	-0.039	0.000	0.000	0.000	0.000
231	A	538	VAL	0	-0.006	0.012	23.310	-0.027	-0.027	0.000	0.000	0.000	0.000
232	A	539	ARG	1	0.863	0.930	20.908	-0.285	-0.285	0.000	0.000	0.000	0.000
233	A	540	TYR	0	-0.060	-0.050	19.672	-0.031	-0.031	0.000	0.000	0.000	0.000
234	A	541	GLY	0	0.025	0.029	24.824	-0.015	-0.015	0.000	0.000	0.000	0.000
235	A	542	TYR	0	-0.063	-0.024	20.235	-0.020	-0.020	0.000	0.000	0.000	0.000
236	A	543	VAL	0	0.010	0.005	25.758	0.004	0.004	0.000	0.000	0.000	0.000
237	A	544	ARG	1	0.742	0.839	25.502	-0.198	-0.198	0.000	0.000	0.000	0.000
238	A	545	PRO	0	-0.032	-0.003	23.880	-0.013	-0.013	0.000	0.000	0.000	0.000
239	A	546	ARG	1	0.836	0.911	26.613	-0.151	-0.151	0.000	0.000	0.000	0.000
240	A	547	PHE	0	0.081	0.027	22.679	-0.007	-0.007	0.000	0.000	0.000	0.000
241	A	548	GLY	0	-0.017	-0.034	28.828	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	549	ASP	-1	-0.831	-0.891	30.726	0.043	0.043	0.000	0.000	0.000	0.000
243	A	550	ARG	1	0.920	0.969	33.159	-0.050	-0.050	0.000	0.000	0.000	0.000
244	A	551	LEU	0	-0.013	-0.001	28.864	0.008	0.008	0.000	0.000	0.000	0.000
245	A	552	GLN	0	-0.072	-0.058	31.890	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	553	ILE	0	-0.024	-0.001	28.043	0.011	0.011	0.000	0.000	0.000	0.000
247	A	554	ARG	1	0.798	0.885	31.749	-0.085	-0.085	0.000	0.000	0.000	0.000
248	A	555	ALA	0	0.074	0.005	32.738	0.007	0.007	0.000	0.000	0.000	0.000
249	A	556	GLY	0	-0.012	-0.008	29.318	0.009	0.009	0.000	0.000	0.000	0.000
250	A	557	ARG	1	0.845	0.892	26.902	-0.117	-0.117	0.000	0.000	0.000	0.000
251	A	558	HIS	0	0.058	0.024	21.990	0.018	0.018	0.000	0.000	0.000	0.000
252	A	559	PRO	0	-0.005	0.012	20.562	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	560	VAL	0	0.005	0.002	19.000	0.010	0.010	0.000	0.000	0.000	0.000
254	A	561	VAL	0	0.005	-0.015	21.406	0.001	0.001	0.000	0.000	0.000	0.000
255	A	562	GLU	-1	-0.796	-0.882	24.846	0.108	0.108	0.000	0.000	0.000	0.000
256	A	563	ARG	1	0.791	0.897	21.758	-0.109	-0.109	0.000	0.000	0.000	0.000
257	A	564	ARG	1	0.813	0.877	21.631	0.003	0.003	0.000	0.000	0.000	0.000
258	A	565	THR	0	-0.008	-0.008	26.738	-0.011	-0.011	0.000	0.000	0.000	0.000
259	A	566	GLU	-1	-0.945	-0.946	30.084	0.043	0.043	0.000	0.000	0.000	0.000
260	A	567	PHE	0	-0.035	-0.034	28.631	-0.007	-0.007	0.000	0.000	0.000	0.000
261	A	568	VAL	0	-0.002	0.003	31.850	0.007	0.007	0.000	0.000	0.000	0.000
262	A	569	PRO	0	0.001	0.021	32.092	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	570	ASN	0	-0.046	-0.042	32.708	-0.010	-0.010	0.000	0.000	0.000	0.000
264	A	571	ASP	-1	-0.804	-0.888	33.449	0.058	0.058	0.000	0.000	0.000	0.000
265	A	572	LEU	0	-0.032	-0.018	30.843	-0.007	-0.007	0.000	0.000	0.000	0.000
266	A	573	GLU	-1	-0.840	-0.902	34.059	0.050	0.050	0.000	0.000	0.000	0.000
267	A	574	MET	0	-0.068	-0.016	31.783	-0.006	-0.006	0.000	0.000	0.000	0.000
268	A	575	ALA	0	-0.027	-0.027	34.456	0.007	0.007	0.000	0.000	0.000	0.000
269	A	576	HIS	1	0.830	0.912	32.849	-0.029	-0.029	0.000	0.000	0.000	0.000
270	A	577	GLU	-1	-0.811	-0.881	34.913	0.015	0.015	0.000	0.000	0.000	0.000
271	A	578	LEU	0	-0.030	0.001	35.044	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	579	VAL	0	-0.032	-0.035	35.165	0.002	0.002	0.000	0.000	0.000	0.000
273	A	580	LEU	0	0.024	0.016	35.725	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	581	ILE	0	0.003	-0.003	33.965	0.004	0.004	0.000	0.000	0.000	0.000
275	A	582	THR	0	0.011	-0.009	37.371	-0.004	-0.004	0.000	0.000	0.000	0.000
276	A	583	GLY	0	0.049	0.027	39.449	0.003	0.003	0.000	0.000	0.000	0.000
277	A	584	PRO	0	-0.056	-0.018	40.530	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	585	ASN	0	0.003	-0.016	34.889	0.003	0.003	0.000	0.000	0.000	0.000
279	A	586	MET	0	-0.007	-0.013	35.001	0.002	0.002	0.000	0.000	0.000	0.000
280	A	587	ALA	0	-0.005	-0.006	35.183	0.002	0.002	0.000	0.000	0.000	0.000
281	A	588	GLY	0	0.090	0.050	32.543	0.005	0.005	0.000	0.000	0.000	0.000
282	A	589	LYS	1	0.863	0.955	31.801	0.027	0.027	0.000	0.000	0.000	0.000
283	A	590	SER	0	0.085	0.045	28.749	0.001	0.001	0.000	0.000	0.000	0.000
284	A	591	THR	0	-0.019	-0.017	26.872	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	592	PHE	0	0.020	0.014	27.522	0.008	0.008	0.000	0.000	0.000	0.000
286	A	593	LEU	0	-0.005	0.010	28.087	0.007	0.007	0.000	0.000	0.000	0.000
287	A	594	ARG	1	0.921	0.951	23.272	0.077	0.077	0.000	0.000	0.000	0.000
288	A	595	GLN	0	-0.016	-0.010	23.999	0.015	0.015	0.000	0.000	0.000	0.000
289	A	596	THR	0	0.012	0.009	25.310	0.017	0.017	0.000	0.000	0.000	0.000
290	A	597	ALA	0	0.003	0.008	22.173	0.011	0.011	0.000	0.000	0.000	0.000
291	A	598	LEU	0	-0.014	-0.004	18.525	0.017	0.017	0.000	0.000	0.000	0.000
292	A	599	ILE	0	0.040	0.035	20.443	0.027	0.027	0.000	0.000	0.000	0.000
293	A	600	ALA	0	0.043	0.025	22.232	0.022	0.022	0.000	0.000	0.000	0.000
294	A	601	LEU	0	-0.001	-0.004	15.294	0.018	0.018	0.000	0.000	0.000	0.000
295	A	602	LEU	0	-0.034	-0.042	16.994	0.037	0.037	0.000	0.000	0.000	0.000
296	A	603	ALA	0	0.035	0.024	18.734	0.043	0.043	0.000	0.000	0.000	0.000
297	A	604	GLN	0	-0.077	-0.067	19.438	0.018	0.018	0.000	0.000	0.000	0.000
298	A	605	VAL	0	-0.029	-0.001	13.209	0.024	0.024	0.000	0.000	0.000	0.000
299	A	606	GLY	0	-0.012	-0.007	15.720	0.088	0.088	0.000	0.000	0.000	0.000
300	A	607	SER	0	-0.021	-0.011	17.261	0.044	0.044	0.000	0.000	0.000	0.000
301	A	608	PHE	0	-0.016	0.004	19.188	-0.030	-0.030	0.000	0.000	0.000	0.000
302	A	609	VAL	0	0.036	0.004	21.496	0.014	0.014	0.000	0.000	0.000	0.000
303	A	610	PRO	0	0.008	0.005	22.664	0.002	0.002	0.000	0.000	0.000	0.000
304	A	611	ALA	0	-0.028	-0.021	25.613	-0.016	-0.016	0.000	0.000	0.000	0.000
305	A	612	GLU	-1	-0.835	-0.874	29.057	0.083	0.083	0.000	0.000	0.000	0.000
306	A	613	GLU	-1	-0.859	-0.919	31.721	0.095	0.095	0.000	0.000	0.000	0.000
307	A	614	ALA	0	-0.005	-0.031	28.203	-0.005	-0.005	0.000	0.000	0.000	0.000
308	A	615	HIS	0	-0.057	-0.018	29.416	0.017	0.017	0.000	0.000	0.000	0.000
309	A	616	LEU	0	0.032	0.028	24.855	-0.011	-0.011	0.000	0.000	0.000	0.000
310	A	617	PRO	0	0.013	0.005	27.944	0.009	0.009	0.000	0.000	0.000	0.000
311	A	618	LEU	0	-0.047	-0.031	24.150	0.009	0.009	0.000	0.000	0.000	0.000
312	A	619	PHE	0	0.025	0.017	23.442	-0.010	-0.010	0.000	0.000	0.000	0.000
313	A	620	ASP	-1	-0.740	-0.850	23.086	0.001	0.001	0.000	0.000	0.000	0.000
314	A	621	GLY	0	0.009	0.012	21.412	-0.008	-0.008	0.000	0.000	0.000	0.000
315	A	622	ILE	0	0.006	0.008	20.158	0.009	0.009	0.000	0.000	0.000	0.000
316	A	623	TYR	0	0.014	0.020	21.242	-0.027	-0.027	0.000	0.000	0.000	0.000
317	A	624	THR	0	-0.021	-0.030	22.262	0.011	0.011	0.000	0.000	0.000	0.000
318	A	625	ARG	1	0.852	0.909	24.732	0.111	0.111	0.000	0.000	0.000	0.000
319	A	626	ILE	0	-0.036	-0.021	24.695	0.012	0.012	0.000	0.000	0.000	0.000
320	A	627	GLY	0	0.022	0.027	26.245	-0.013	-0.013	0.000	0.000	0.000	0.000
321	A	628	ALA	0	0.046	0.023	25.685	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	629	SER	0	-0.027	-0.028	27.748	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	630	ASP	-1	-0.914	-0.951	29.350	-0.134	-0.134	0.000	0.000	0.000	0.000
324	A	631	ASP	-1	-0.921	-0.971	32.566	-0.103	-0.103	0.000	0.000	0.000	0.000
325	A	632	LEU	0	-0.060	-0.015	26.684	-0.004	-0.004	0.000	0.000	0.000	0.000
326	A	633	ALA	0	-0.005	-0.008	31.128	0.002	0.002	0.000	0.000	0.000	0.000
327	A	634	GLY	0	-0.021	-0.009	32.815	-0.005	-0.005	0.000	0.000	0.000	0.000
328	A	635	GLY	0	-0.030	0.000	31.994	0.002	0.002	0.000	0.000	0.000	0.000
329	A	636	LYS	1	0.782	0.867	29.221	0.178	0.178	0.000	0.000	0.000	0.000
330	A	637	SER	0	0.064	0.021	33.081	-0.004	-0.004	0.000	0.000	0.000	0.000
331	A	638	THR	0	0.072	0.030	30.906	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	639	PHE	0	0.001	0.022	32.044	-0.003	-0.003	0.000	0.000	0.000	0.000
333	A	640	MET	0	-0.014	-0.008	32.763	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	641	VAL	0	0.020	0.005	27.424	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	642	GLU	-1	-0.761	-0.883	29.538	-0.098	-0.098	0.000	0.000	0.000	0.000
336	A	643	MET	0	-0.046	-0.026	30.586	0.008	0.008	0.000	0.000	0.000	0.000
337	A	644	GLU	-1	-0.801	-0.886	28.802	-0.157	-0.157	0.000	0.000	0.000	0.000
338	A	645	GLU	-1	-0.845	-0.915	25.222	-0.146	-0.146	0.000	0.000	0.000	0.000
339	A	646	VAL	0	0.034	0.002	27.861	0.004	0.004	0.000	0.000	0.000	0.000
340	A	647	ALA	0	-0.027	-0.004	30.500	0.007	0.007	0.000	0.000	0.000	0.000
341	A	648	LEU	0	-0.003	-0.009	24.278	0.006	0.006	0.000	0.000	0.000	0.000
342	A	649	ILE	0	0.041	0.038	26.691	0.008	0.008	0.000	0.000	0.000	0.000
343	A	650	LEU	0	0.022	0.013	28.209	0.009	0.009	0.000	0.000	0.000	0.000
344	A	651	LYS	1	0.858	0.926	29.538	0.102	0.102	0.000	0.000	0.000	0.000
345	A	652	GLU	-1	-0.859	-0.919	23.252	-0.121	-0.121	0.000	0.000	0.000	0.000
346	A	653	ALA	0	-0.053	0.001	27.505	0.009	0.009	0.000	0.000	0.000	0.000
347	A	654	THR	0	0.012	-0.008	27.874	0.002	0.002	0.000	0.000	0.000	0.000
348	A	655	GLU	-1	-0.884	-0.937	30.524	0.013	0.013	0.000	0.000	0.000	0.000
349	A	656	ASN	0	-0.032	-0.034	28.273	0.010	0.010	0.000	0.000	0.000	0.000
350	A	657	SER	0	-0.078	-0.044	26.282	0.001	0.001	0.000	0.000	0.000	0.000
351	A	658	LEU	0	-0.049	-0.006	24.245	0.004	0.004	0.000	0.000	0.000	0.000
352	A	659	VAL	0	-0.028	-0.031	25.824	-0.013	-0.013	0.000	0.000	0.000	0.000
353	A	660	LEU	0	-0.020	-0.002	24.422	0.008	0.008	0.000	0.000	0.000	0.000
354	A	661	LEU	0	-0.018	-0.009	28.149	-0.012	-0.012	0.000	0.000	0.000	0.000
355	A	662	ASP	-1	-0.839	-0.933	30.113	-0.057	-0.057	0.000	0.000	0.000	0.000
356	A	663	GLU	-1	-0.835	-0.914	32.030	-0.064	-0.064	0.000	0.000	0.000	0.000
357	A	664	VAL	0	0.002	0.006	32.273	-0.005	-0.005	0.000	0.000	0.000	0.000
358	A	665	GLY	0	0.013	0.017	34.550	0.005	0.005	0.000	0.000	0.000	0.000
359	A	666	ARG	1	0.781	0.888	31.086	0.085	0.085	0.000	0.000	0.000	0.000
360	A	667	GLY	0	-0.007	-0.012	37.785	-0.004	-0.004	0.000	0.000	0.000	0.000
361	A	668	THR	0	0.007	-0.009	38.738	-0.005	-0.005	0.000	0.000	0.000	0.000
362	A	669	SER	0	-0.051	-0.035	41.647	0.002	0.002	0.000	0.000	0.000	0.000
363	A	670	SER	0	0.009	-0.026	44.943	0.000	0.000	0.000	0.000	0.000	0.000
364	A	671	LEU	0	0.015	0.020	45.704	0.000	0.000	0.000	0.000	0.000	0.000
365	A	672	ASP	-1	-0.789	-0.883	43.557	-0.052	-0.052	0.000	0.000	0.000	0.000
366	A	673	GLY	0	0.037	0.031	41.534	-0.002	-0.002	0.000	0.000	0.000	0.000
367	A	674	VAL	0	-0.012	-0.005	41.875	0.000	0.000	0.000	0.000	0.000	0.000
368	A	675	ALA	0	-0.061	-0.012	44.086	0.002	0.002	0.000	0.000	0.000	0.000
369	A	676	ILE	0	-0.006	-0.018	38.044	0.001	0.001	0.000	0.000	0.000	0.000
370	A	677	ALA	0	-0.009	-0.002	38.697	0.001	0.001	0.000	0.000	0.000	0.000
371	A	678	THR	0	0.023	-0.002	39.417	0.003	0.003	0.000	0.000	0.000	0.000
372	A	679	ALA	0	0.017	0.026	40.661	0.002	0.002	0.000	0.000	0.000	0.000
373	A	680	VAL	0	0.000	-0.007	34.451	0.001	0.001	0.000	0.000	0.000	0.000
374	A	681	ALA	0	0.039	0.017	36.766	0.002	0.002	0.000	0.000	0.000	0.000
375	A	682	GLU	-1	-0.871	-0.925	38.039	-0.025	-0.025	0.000	0.000	0.000	0.000
376	A	683	ALA	0	-0.022	-0.013	37.085	0.003	0.003	0.000	0.000	0.000	0.000
377	A	684	LEU	0	-0.008	-0.015	31.743	0.001	0.001	0.000	0.000	0.000	0.000
378	A	685	HIS	0	-0.039	-0.024	35.519	0.008	0.008	0.000	0.000	0.000	0.000
379	A	686	GLU	-1	-0.852	-0.917	38.298	-0.007	-0.007	0.000	0.000	0.000	0.000
380	A	687	ARG	1	0.768	0.878	32.029	0.044	0.044	0.000	0.000	0.000	0.000
381	A	688	ARG	1	0.900	0.953	34.997	0.001	0.001	0.000	0.000	0.000	0.000
382	A	689	ALA	0	0.053	0.040	30.694	0.006	0.006	0.000	0.000	0.000	0.000
383	A	690	TYR	0	-0.033	-0.022	29.669	-0.002	-0.002	0.000	0.000	0.000	0.000
384	A	691	THR	0	0.012	-0.005	30.080	-0.007	-0.007	0.000	0.000	0.000	0.000
385	A	692	LEU	0	-0.019	-0.004	29.110	0.003	0.003	0.000	0.000	0.000	0.000
386	A	693	PHE	0	0.014	-0.003	31.483	-0.007	-0.007	0.000	0.000	0.000	0.000
387	A	694	ALA	0	0.011	0.015	33.131	0.006	0.006	0.000	0.000	0.000	0.000
388	A	695	THR	0	0.022	-0.001	34.854	-0.008	-0.008	0.000	0.000	0.000	0.000
389	A	696	HIS	0	-0.004	-0.013	37.592	0.008	0.008	0.000	0.000	0.000	0.000
390	A	697	TYR	0	-0.074	-0.049	39.885	0.003	0.003	0.000	0.000	0.000	0.000
391	A	698	PHE	0	0.027	0.017	42.796	0.002	0.002	0.000	0.000	0.000	0.000
392	A	699	GLU	-1	-0.856	-0.943	45.426	-0.027	-0.027	0.000	0.000	0.000	0.000
393	A	700	LEU	0	0.007	0.011	39.771	0.001	0.001	0.000	0.000	0.000	0.000
394	A	701	THR	0	-0.065	-0.057	43.298	0.003	0.003	0.000	0.000	0.000	0.000
395	A	702	ALA	0	-0.060	-0.025	44.317	0.003	0.003	0.000	0.000	0.000	0.000
396	A	703	LEU	0	0.024	0.013	43.593	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	704	GLY	0	-0.036	-0.019	46.568	0.000	0.000	0.000	0.000	0.000	0.000
398	A	705	LEU	0	0.041	0.038	42.462	0.000	0.000	0.000	0.000	0.000	0.000
399	A	706	PRO	0	-0.057	-0.043	44.308	0.002	0.002	0.000	0.000	0.000	0.000
400	A	707	ARG	1	0.786	0.871	39.255	0.007	0.007	0.000	0.000	0.000	0.000
401	A	708	LEU	0	0.015	0.029	39.986	0.000	0.000	0.000	0.000	0.000	0.000
402	A	709	LYS	1	0.865	0.900	38.163	-0.016	-0.016	0.000	0.000	0.000	0.000
403	A	710	ASN	0	-0.031	-0.009	40.381	-0.005	-0.005	0.000	0.000	0.000	0.000
404	A	711	LEU	0	0.045	0.040	36.289	0.004	0.004	0.000	0.000	0.000	0.000
405	A	712	HIS	0	-0.081	-0.022	39.693	-0.006	-0.006	0.000	0.000	0.000	0.000
406	A	713	VAL	0	0.041	0.028	36.502	0.003	0.003	0.000	0.000	0.000	0.000
407	A	714	ALA	0	0.037	0.004	39.968	-0.004	-0.004	0.000	0.000	0.000	0.000
408	A	715	ALA	0	0.026	0.017	41.777	0.000	0.000	0.000	0.000	0.000	0.000
409	A	716	ARG	1	0.963	0.963	43.741	0.000	0.000	0.000	0.000	0.000	0.000
410	A	717	GLU	-1	-0.922	-0.922	46.839	-0.012	-0.012	0.000	0.000	0.000	0.000
411	A	718	GLU	-1	-0.891	-0.952	47.686	0.004	0.004	0.000	0.000	0.000	0.000
412	A	719	ALA	0	-0.026	-0.032	49.723	-0.002	-0.002	0.000	0.000	0.000	0.000
413	A	720	GLY	0	-0.010	0.019	48.000	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	721	GLY	0	0.049	0.007	48.152	-0.002	-0.002	0.000	0.000	0.000	0.000
415	A	722	LEU	0	-0.063	-0.055	44.263	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	723	VAL	0	0.014	0.013	43.759	0.000	0.000	0.000	0.000	0.000	0.000
417	A	724	PHE	0	-0.031	-0.029	39.350	0.002	0.002	0.000	0.000	0.000	0.000
418	A	725	TYR	0	-0.005	-0.005	40.228	0.003	0.003	0.000	0.000	0.000	0.000
419	A	726	HIS	0	-0.013	0.028	34.775	-0.002	-0.002	0.000	0.000	0.000	0.000
420	A	727	GLN	0	-0.004	-0.027	36.135	0.003	0.003	0.000	0.000	0.000	0.000
421	A	728	VAL	0	-0.024	-0.010	34.436	-0.006	-0.006	0.000	0.000	0.000	0.000
422	A	729	LEU	0	0.004	0.017	37.790	0.004	0.004	0.000	0.000	0.000	0.000
423	A	730	PRO	0	0.021	-0.008	41.113	-0.003	-0.003	0.000	0.000	0.000	0.000
424	A	731	GLY	0	0.005	0.009	42.461	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	732	PRO	0	-0.020	-0.006	43.578	0.000	0.000	0.000	0.000	0.000	0.000
426	A	733	ALA	0	0.009	0.006	43.782	0.001	0.001	0.000	0.000	0.000	0.000
427	A	734	SER	0	-0.006	-0.006	45.481	-0.002	-0.002	0.000	0.000	0.000	0.000
428	A	735	LYS	1	0.836	0.911	49.103	0.012	0.012	0.000	0.000	0.000	0.000
429	A	736	SER	0	0.031	0.023	46.979	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	737	TYR	0	0.044	-0.017	44.545	0.001	0.001	0.000	0.000	0.000	0.000
431	A	738	GLY	0	0.027	0.028	44.853	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	739	VAL	0	0.040	0.006	45.901	-0.001	-0.001	0.000	0.000	0.000	0.000
433	A	740	GLU	-1	-0.734	-0.814	47.627	-0.018	-0.018	0.000	0.000	0.000	0.000
434	A	741	VAL	0	0.037	0.018	41.650	0.000	0.000	0.000	0.000	0.000	0.000
435	A	742	ALA	0	-0.007	-0.006	45.034	-0.001	-0.001	0.000	0.000	0.000	0.000
436	A	743	ALA	0	-0.019	-0.033	46.359	-0.001	-0.001	0.000	0.000	0.000	0.000
437	A	744	MET	0	-0.086	-0.050	43.569	-0.001	-0.001	0.000	0.000	0.000	0.000
438	A	745	ALA	0	-0.024	-0.004	43.666	0.000	0.000	0.000	0.000	0.000	0.000
439	A	746	GLY	0	-0.017	-0.008	44.985	-0.001	-0.001	0.000	0.000	0.000	0.000
440	A	747	LEU	0	-0.063	-0.016	47.759	0.000	0.000	0.000	0.000	0.000	0.000
441	A	748	PRO	0	0.033	0.024	49.975	0.002	0.002	0.000	0.000	0.000	0.000
442	A	749	LYS	1	1.018	0.989	53.670	0.018	0.018	0.000	0.000	0.000	0.000
443	A	750	GLU	-1	-0.840	-0.924	55.917	-0.026	-0.026	0.000	0.000	0.000	0.000
444	A	751	VAL	0	-0.007	0.003	52.484	0.000	0.000	0.000	0.000	0.000	0.000
445	A	752	VAL	0	0.043	0.035	51.411	0.000	0.000	0.000	0.000	0.000	0.000
446	A	753	ALA	0	0.012	0.021	53.756	0.001	0.001	0.000	0.000	0.000	0.000
447	A	754	ARG	1	0.918	0.956	57.150	0.027	0.027	0.000	0.000	0.000	0.000
448	A	755	ALA	0	0.034	0.014	52.298	-0.001	-0.001	0.000	0.000	0.000	0.000
449	A	756	ARG	1	0.865	0.897	52.253	0.019	0.019	0.000	0.000	0.000	0.000
450	A	757	ALA	0	-0.047	-0.019	55.201	0.001	0.001	0.000	0.000	0.000	0.000
451	A	758	LEU	0	-0.026	-0.018	55.747	0.001	0.001	0.000	0.000	0.000	0.000
452	A	759	LEU	0	0.007	0.023	51.178	0.000	0.000	0.000	0.000	0.000	0.000
453	A	760	GLN	0	0.058	0.010	54.873	0.001	0.001	0.000	0.000	0.000	0.000
454	A	761	ALA	0	-0.044	-0.017	57.689	0.001	0.001	0.000	0.000	0.000	0.000
455	A	762	MET	0	-0.022	-0.016	53.045	0.000	0.000	0.000	0.000	0.000	0.000
456	A	763	ALA	0	-0.028	0.004	55.341	0.000	0.000	0.000	0.000	0.000	0.000
457	A	764	ALA	0	-0.045	-0.007	56.271	0.001	0.001	0.000	0.000	0.000	0.000
458	A	765	ARG	1	0.899	0.947	58.286	0.018	0.018	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:131:ALA)