FMO DATABASE

FMODB ID: VQ7G1

Calculation Name: 4N7R-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4N7R

Chain ID: A

ChEMBL ID:

UniProt ID: Q9LU39

Base Structure: X-ray

Registration Date: 2023-09-24

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	405
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6373773.007749
FMO2-HF: Nuclear repulsion	6214446.645603
FMO2-HF: Total energy	-159326.362146
FMO2-MP2: Total energy	-159781.211291

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:94:ARG)

Summations of interaction energy for fragment #1(A:94:ARG)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-4.786	-2.852	-0.011	-0.849	-1.074	0.002

Interaction energy analysis for fragmet #1(A:94:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.974 / q_NPA : 0.969

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	96	SER	0	-0.039	-0.022	3.755	-0.493	1.023	-0.011	-0.743	-0.763	0.003
4	A	97	ILE	0	0.042	0.027	6.064	1.540	1.540	0.000	0.000	0.000	0.000
5	A	98	VAL	0	-0.032	-0.019	9.143	-0.281	-0.281	0.000	0.000	0.000	0.000
6	A	99	VAL	0	0.008	0.027	12.050	0.587	0.587	0.000	0.000	0.000	0.000
7	A	100	ILE	0	0.000	-0.013	15.126	-0.146	-0.146	0.000	0.000	0.000	0.000
8	A	101	GLY	0	0.031	0.009	18.284	0.311	0.311	0.000	0.000	0.000	0.000
9	A	102	LEU	0	-0.031	0.001	21.888	0.049	0.049	0.000	0.000	0.000	0.000
10	A	103	SER	0	0.043	0.012	25.318	0.211	0.211	0.000	0.000	0.000	0.000
11	A	104	ILE	0	0.039	0.019	27.107	0.073	0.073	0.000	0.000	0.000	0.000
12	A	105	HIS	1	0.801	0.865	26.971	10.101	10.101	0.000	0.000	0.000	0.000
13	A	106	THR	0	0.008	0.020	25.399	0.225	0.225	0.000	0.000	0.000	0.000
14	A	107	ALA	0	0.012	0.008	28.758	-0.027	-0.027	0.000	0.000	0.000	0.000
15	A	108	PRO	0	0.057	0.061	30.736	0.018	0.018	0.000	0.000	0.000	0.000
16	A	109	VAL	0	0.065	0.021	33.374	-0.261	-0.261	0.000	0.000	0.000	0.000
17	A	110	GLU	-1	-0.889	-0.952	35.064	-7.971	-7.971	0.000	0.000	0.000	0.000
18	A	111	MET	0	-0.099	-0.030	28.546	-0.035	-0.035	0.000	0.000	0.000	0.000
19	A	112	ARG	1	0.771	0.844	29.172	8.974	8.974	0.000	0.000	0.000	0.000
20	A	113	GLU	-1	-0.784	-0.884	30.876	-8.197	-8.197	0.000	0.000	0.000	0.000
21	A	114	LYS	1	0.948	0.984	32.262	8.748	8.748	0.000	0.000	0.000	0.000
22	A	115	LEU	0	-0.025	-0.019	25.734	-0.180	-0.180	0.000	0.000	0.000	0.000
23	A	116	ALA	0	-0.025	0.008	28.011	-0.345	-0.345	0.000	0.000	0.000	0.000
24	A	117	ILE	0	0.015	0.005	25.357	-0.019	-0.019	0.000	0.000	0.000	0.000
25	A	118	PRO	0	0.062	0.037	28.922	-0.168	-0.168	0.000	0.000	0.000	0.000
26	A	119	GLU	-1	-0.858	-0.960	29.341	-9.245	-9.245	0.000	0.000	0.000	0.000
27	A	120	ALA	0	-0.023	-0.011	29.538	-0.245	-0.245	0.000	0.000	0.000	0.000
28	A	121	GLU	-1	-0.889	-0.941	29.289	-9.352	-9.352	0.000	0.000	0.000	0.000
29	A	122	TRP	0	-0.056	-0.023	25.107	-0.399	-0.399	0.000	0.000	0.000	0.000
30	A	123	PRO	0	0.026	0.000	24.461	-0.496	-0.496	0.000	0.000	0.000	0.000
31	A	124	ARG	1	0.898	0.958	24.076	10.066	10.066	0.000	0.000	0.000	0.000
32	A	125	ALA	0	0.034	0.011	23.543	-0.306	-0.306	0.000	0.000	0.000	0.000
33	A	126	ILE	0	-0.046	-0.017	19.061	-0.559	-0.559	0.000	0.000	0.000	0.000
34	A	127	ALA	0	0.001	-0.001	19.388	-0.685	-0.685	0.000	0.000	0.000	0.000
35	A	128	GLU	-1	-0.872	-0.934	20.157	-12.110	-12.110	0.000	0.000	0.000	0.000
36	A	129	LEU	0	-0.031	-0.013	17.460	-0.568	-0.568	0.000	0.000	0.000	0.000
37	A	130	CYS	0	-0.046	-0.005	15.447	-0.932	-0.932	0.000	0.000	0.000	0.000
38	A	131	GLY	0	-0.003	0.023	15.863	-0.536	-0.536	0.000	0.000	0.000	0.000
39	A	132	LEU	0	-0.077	-0.032	15.646	0.044	0.044	0.000	0.000	0.000	0.000
40	A	133	ASN	0	0.012	0.004	13.361	-0.251	-0.251	0.000	0.000	0.000	0.000
41	A	134	HIS	0	-0.125	-0.094	8.720	-3.347	-3.347	0.000	0.000	0.000	0.000
42	A	135	ILE	0	-0.069	-0.019	9.908	-1.976	-1.976	0.000	0.000	0.000	0.000
43	A	136	GLU	-1	-0.893	-0.945	8.258	-24.073	-24.073	0.000	0.000	0.000	0.000
44	A	137	GLU	-1	-0.843	-0.931	11.396	-18.495	-18.495	0.000	0.000	0.000	0.000
45	A	138	ALA	0	-0.001	-0.007	13.614	-0.393	-0.393	0.000	0.000	0.000	0.000
46	A	139	ALA	0	-0.003	-0.004	16.617	0.601	0.601	0.000	0.000	0.000	0.000
47	A	140	VAL	0	0.014	0.009	19.114	-0.350	-0.350	0.000	0.000	0.000	0.000
48	A	141	LEU	0	-0.016	0.009	21.914	0.441	0.441	0.000	0.000	0.000	0.000
49	A	142	SER	0	0.033	0.017	23.505	-0.081	-0.081	0.000	0.000	0.000	0.000
50	A	143	THR	0	-0.032	-0.016	26.905	0.382	0.382	0.000	0.000	0.000	0.000
51	A	144	CYS	0	0.077	0.038	29.567	-0.104	-0.104	0.000	0.000	0.000	0.000
52	A	145	ASN	0	0.003	0.007	29.584	0.262	0.262	0.000	0.000	0.000	0.000
53	A	146	ARG	1	0.792	0.896	23.865	10.601	10.601	0.000	0.000	0.000	0.000
54	A	147	MET	0	0.012	0.042	24.692	0.010	0.010	0.000	0.000	0.000	0.000
55	A	148	GLU	-1	-0.798	-0.900	20.349	-12.721	-12.721	0.000	0.000	0.000	0.000
56	A	149	ILE	0	0.032	0.012	17.520	0.176	0.176	0.000	0.000	0.000	0.000
57	A	150	TYR	0	-0.022	-0.017	14.963	-0.621	-0.621	0.000	0.000	0.000	0.000
58	A	151	VAL	0	0.007	-0.006	12.175	0.317	0.317	0.000	0.000	0.000	0.000
59	A	152	LEU	0	-0.022	0.002	6.870	-1.038	-1.038	0.000	0.000	0.000	0.000
60	A	153	ALA	0	0.035	0.004	8.500	0.747	0.747	0.000	0.000	0.000	0.000
61	A	154	LEU	0	0.024	0.010	5.181	-3.825	-3.825	0.000	0.000	0.000	0.000
62	A	155	SER	0	-0.046	-0.018	5.071	-4.832	-4.795	-0.001	-0.004	-0.031	0.000
63	A	156	GLN	0	0.067	0.028	7.350	1.377	1.377	0.000	0.000	0.000	0.000
64	A	157	HIS	0	0.033	0.009	9.587	2.189	2.189	0.000	0.000	0.000	0.000
65	A	158	ARG	1	0.931	0.962	10.341	27.259	27.259	0.000	0.000	0.000	0.000
66	A	159	GLY	0	0.092	0.058	11.218	1.286	1.286	0.000	0.000	0.000	0.000
67	A	160	VAL	0	0.009	0.005	12.528	1.563	1.563	0.000	0.000	0.000	0.000
68	A	161	LYS	1	0.872	0.943	15.184	17.349	17.349	0.000	0.000	0.000	0.000
69	A	162	GLU	-1	-0.757	-0.853	13.980	-20.009	-20.009	0.000	0.000	0.000	0.000
70	A	163	VAL	0	0.059	0.025	15.581	1.042	1.042	0.000	0.000	0.000	0.000
71	A	164	THR	0	-0.022	-0.015	18.173	1.036	1.036	0.000	0.000	0.000	0.000
72	A	165	GLU	-1	-0.903	-0.965	20.423	-14.205	-14.205	0.000	0.000	0.000	0.000
73	A	166	TRP	0	-0.042	-0.034	20.841	0.579	0.579	0.000	0.000	0.000	0.000
74	A	167	MET	0	0.012	0.002	21.828	0.397	0.397	0.000	0.000	0.000	0.000
75	A	168	SER	0	-0.078	-0.057	24.263	0.569	0.569	0.000	0.000	0.000	0.000
76	A	169	LYS	1	0.913	0.959	24.654	12.252	12.252	0.000	0.000	0.000	0.000
77	A	170	THR	0	-0.075	-0.037	25.648	0.448	0.448	0.000	0.000	0.000	0.000
78	A	171	SER	0	0.003	-0.002	28.063	0.366	0.366	0.000	0.000	0.000	0.000
79	A	172	GLY	0	0.011	0.007	29.943	0.392	0.392	0.000	0.000	0.000	0.000
80	A	173	ILE	0	-0.071	-0.023	29.397	0.221	0.221	0.000	0.000	0.000	0.000
81	A	174	PRO	0	0.071	0.074	29.162	-0.460	-0.460	0.000	0.000	0.000	0.000
82	A	175	VAL	0	0.077	0.021	23.595	-0.113	-0.113	0.000	0.000	0.000	0.000
83	A	176	SER	0	-0.008	-0.006	25.912	-0.276	-0.276	0.000	0.000	0.000	0.000
84	A	177	GLU	-1	-0.846	-0.921	27.878	-9.432	-9.432	0.000	0.000	0.000	0.000
85	A	178	ILE	0	0.030	0.005	23.843	-0.071	-0.071	0.000	0.000	0.000	0.000
86	A	179	CYS	0	-0.101	-0.066	23.421	-0.490	-0.490	0.000	0.000	0.000	0.000
87	A	180	GLN	0	-0.031	-0.006	24.734	0.007	0.007	0.000	0.000	0.000	0.000
88	A	181	HIS	1	0.834	0.905	27.142	10.096	10.096	0.000	0.000	0.000	0.000
89	A	182	ARG	1	0.905	0.968	19.444	14.650	14.650	0.000	0.000	0.000	0.000
90	A	183	PHE	0	-0.027	0.002	19.795	-0.072	-0.072	0.000	0.000	0.000	0.000
91	A	184	LEU	0	-0.002	-0.028	15.805	-0.313	-0.313	0.000	0.000	0.000	0.000
92	A	185	LEU	0	0.017	0.028	15.201	0.056	0.056	0.000	0.000	0.000	0.000
93	A	186	TYR	0	0.023	-0.003	9.678	-0.561	-0.561	0.000	0.000	0.000	0.000
94	A	187	ASN	0	0.011	-0.020	6.200	0.413	0.413	0.000	0.000	0.000	0.000
95	A	188	LYS	1	1.027	1.021	9.410	18.747	18.747	0.000	0.000	0.000	0.000
96	A	189	ASP	-1	-0.887	-0.928	11.803	-15.888	-15.888	0.000	0.000	0.000	0.000
97	A	190	ALA	0	-0.029	-0.016	12.563	1.019	1.019	0.000	0.000	0.000	0.000
98	A	191	THR	0	-0.037	-0.020	11.899	1.078	1.078	0.000	0.000	0.000	0.000
99	A	192	GLN	0	0.018	0.020	14.782	0.335	0.335	0.000	0.000	0.000	0.000
100	A	193	HIS	0	-0.024	-0.035	17.191	0.695	0.695	0.000	0.000	0.000	0.000
101	A	194	ILE	0	-0.006	-0.005	16.951	0.732	0.732	0.000	0.000	0.000	0.000
102	A	195	PHE	0	-0.004	-0.006	16.691	0.627	0.627	0.000	0.000	0.000	0.000
103	A	196	GLU	-1	-0.854	-0.935	20.697	-11.206	-11.206	0.000	0.000	0.000	0.000
104	A	197	VAL	0	-0.050	-0.027	22.323	0.603	0.603	0.000	0.000	0.000	0.000
105	A	198	SER	0	-0.074	-0.047	22.291	0.482	0.482	0.000	0.000	0.000	0.000
106	A	199	ALA	0	-0.051	-0.020	24.728	0.390	0.390	0.000	0.000	0.000	0.000
107	A	200	GLY	0	-0.044	-0.009	26.620	0.337	0.337	0.000	0.000	0.000	0.000
108	A	201	LEU	0	0.025	-0.004	25.708	0.312	0.312	0.000	0.000	0.000	0.000
109	A	202	ASP	-1	-0.816	-0.869	25.539	-10.312	-10.312	0.000	0.000	0.000	0.000
110	A	203	SER	0	-0.064	-0.025	27.995	0.176	0.176	0.000	0.000	0.000	0.000
111	A	204	LEU	0	0.010	-0.003	31.638	-0.099	-0.099	0.000	0.000	0.000	0.000
112	A	205	VAL	0	0.036	0.020	31.332	-0.228	-0.228	0.000	0.000	0.000	0.000
113	A	206	LEU	0	-0.030	-0.023	30.214	0.215	0.215	0.000	0.000	0.000	0.000
114	A	207	GLY	0	0.043	0.004	33.915	0.156	0.156	0.000	0.000	0.000	0.000
115	A	208	GLU	-1	-0.887	-0.953	34.919	-7.752	-7.752	0.000	0.000	0.000	0.000
116	A	209	GLY	0	0.024	0.013	32.951	-0.019	-0.019	0.000	0.000	0.000	0.000
117	A	210	GLN	0	-0.006	-0.006	32.130	-0.199	-0.199	0.000	0.000	0.000	0.000
118	A	211	ILE	0	0.147	0.090	26.017	-0.147	-0.147	0.000	0.000	0.000	0.000
119	A	212	LEU	0	0.037	0.033	26.565	-0.248	-0.248	0.000	0.000	0.000	0.000
120	A	213	ALA	0	-0.083	-0.060	27.815	-0.156	-0.156	0.000	0.000	0.000	0.000
121	A	214	GLN	0	-0.005	0.009	26.880	0.207	0.207	0.000	0.000	0.000	0.000
122	A	215	VAL	0	0.054	0.022	22.286	-0.168	-0.168	0.000	0.000	0.000	0.000
123	A	216	LYS	1	0.891	0.940	24.379	8.802	8.802	0.000	0.000	0.000	0.000
124	A	217	GLN	0	0.018	0.001	26.525	-0.137	-0.137	0.000	0.000	0.000	0.000
125	A	218	VAL	0	-0.017	0.017	21.577	-0.042	-0.042	0.000	0.000	0.000	0.000
126	A	219	VAL	0	-0.022	-0.020	21.525	-0.261	-0.261	0.000	0.000	0.000	0.000
127	A	220	LYS	1	0.883	0.945	23.440	9.205	9.205	0.000	0.000	0.000	0.000
128	A	221	VAL	0	0.002	0.002	26.307	0.066	0.066	0.000	0.000	0.000	0.000
129	A	222	GLY	0	0.023	0.004	22.504	-0.092	-0.092	0.000	0.000	0.000	0.000
130	A	223	GLN	0	-0.083	-0.044	22.787	-0.569	-0.569	0.000	0.000	0.000	0.000
131	A	224	GLY	0	-0.019	0.003	24.130	-0.128	-0.128	0.000	0.000	0.000	0.000
132	A	225	VAL	0	-0.030	-0.011	21.510	-0.176	-0.176	0.000	0.000	0.000	0.000
133	A	226	ASN	0	0.019	-0.002	19.549	-0.891	-0.891	0.000	0.000	0.000	0.000
134	A	227	GLY	0	0.078	0.027	17.016	-0.507	-0.507	0.000	0.000	0.000	0.000
135	A	228	PHE	0	-0.013	0.009	16.577	-0.713	-0.713	0.000	0.000	0.000	0.000
136	A	229	GLY	0	0.034	0.014	14.456	0.285	0.285	0.000	0.000	0.000	0.000
137	A	230	ARG	1	0.950	0.969	13.008	16.904	16.904	0.000	0.000	0.000	0.000
138	A	231	ASN	0	-0.022	-0.028	8.509	-0.121	-0.121	0.000	0.000	0.000	0.000
139	A	232	ILE	0	0.058	0.031	11.746	0.548	0.548	0.000	0.000	0.000	0.000
140	A	233	SER	0	-0.004	0.012	14.301	0.921	0.921	0.000	0.000	0.000	0.000
141	A	234	GLY	0	-0.013	-0.020	15.049	0.717	0.717	0.000	0.000	0.000	0.000
142	A	235	LEU	0	0.018	0.016	13.201	0.553	0.553	0.000	0.000	0.000	0.000
143	A	236	PHE	0	0.035	0.000	15.371	0.792	0.792	0.000	0.000	0.000	0.000
144	A	237	LYS	1	0.912	0.960	18.845	13.087	13.087	0.000	0.000	0.000	0.000
145	A	238	HIS	0	0.034	0.014	17.317	0.229	0.229	0.000	0.000	0.000	0.000
146	A	239	ALA	0	0.048	0.026	19.249	0.392	0.392	0.000	0.000	0.000	0.000
147	A	240	ILE	0	-0.074	-0.039	20.727	0.647	0.647	0.000	0.000	0.000	0.000
148	A	241	THR	0	-0.049	-0.033	22.212	0.592	0.592	0.000	0.000	0.000	0.000
149	A	242	VAL	0	0.064	0.040	20.694	0.422	0.422	0.000	0.000	0.000	0.000
150	A	243	GLY	0	0.034	0.010	23.807	0.334	0.334	0.000	0.000	0.000	0.000
151	A	244	LYS	1	0.836	0.912	26.449	9.789	9.789	0.000	0.000	0.000	0.000
152	A	245	ARG	1	0.842	0.931	24.307	10.457	10.457	0.000	0.000	0.000	0.000
153	A	246	VAL	0	0.051	0.024	26.388	0.254	0.254	0.000	0.000	0.000	0.000
154	A	247	ARG	1	0.826	0.924	29.134	8.266	8.266	0.000	0.000	0.000	0.000
155	A	248	THR	0	-0.065	-0.041	31.621	0.225	0.225	0.000	0.000	0.000	0.000
156	A	249	GLU	-1	-0.861	-0.912	29.667	-8.943	-8.943	0.000	0.000	0.000	0.000
157	A	250	THR	0	-0.025	-0.030	31.488	-0.154	-0.154	0.000	0.000	0.000	0.000
158	A	251	ASN	0	-0.015	0.005	33.777	0.173	0.173	0.000	0.000	0.000	0.000
159	A	252	ILE	0	0.034	0.002	30.956	0.170	0.170	0.000	0.000	0.000	0.000
160	A	253	ALA	0	-0.022	-0.011	34.163	0.018	0.018	0.000	0.000	0.000	0.000
161	A	254	SER	0	-0.071	-0.014	35.499	0.164	0.164	0.000	0.000	0.000	0.000
162	A	255	GLY	0	0.035	0.018	38.865	0.118	0.118	0.000	0.000	0.000	0.000
163	A	256	ALA	0	-0.014	-0.006	35.285	-0.114	-0.114	0.000	0.000	0.000	0.000
164	A	257	VAL	0	0.006	0.008	36.937	0.106	0.106	0.000	0.000	0.000	0.000
165	A	258	SER	0	-0.025	-0.012	35.978	-0.235	-0.235	0.000	0.000	0.000	0.000
166	A	259	VAL	0	0.071	0.016	35.055	0.137	0.137	0.000	0.000	0.000	0.000
167	A	260	SER	0	0.017	-0.004	37.799	0.066	0.066	0.000	0.000	0.000	0.000
168	A	261	SER	0	0.037	0.010	40.863	0.087	0.087	0.000	0.000	0.000	0.000
169	A	262	ALA	0	-0.003	0.007	39.833	0.143	0.143	0.000	0.000	0.000	0.000
170	A	263	ALA	0	0.045	0.021	41.762	0.107	0.107	0.000	0.000	0.000	0.000
171	A	264	VAL	0	-0.025	-0.010	43.387	0.134	0.134	0.000	0.000	0.000	0.000
172	A	265	GLU	-1	-0.842	-0.917	44.863	-6.332	-6.332	0.000	0.000	0.000	0.000
173	A	266	LEU	0	0.020	0.018	43.416	0.105	0.105	0.000	0.000	0.000	0.000
174	A	267	ALA	0	-0.004	-0.011	46.441	0.111	0.111	0.000	0.000	0.000	0.000
175	A	268	LEU	0	-0.031	-0.033	49.167	0.117	0.117	0.000	0.000	0.000	0.000
176	A	269	MET	0	-0.074	-0.025	46.437	0.055	0.055	0.000	0.000	0.000	0.000
177	A	270	LYS	1	0.844	0.919	47.361	6.372	6.372	0.000	0.000	0.000	0.000
178	A	271	LEU	0	-0.050	0.006	51.907	0.094	0.094	0.000	0.000	0.000	0.000
179	A	272	PRO	0	-0.003	-0.002	55.067	0.002	0.002	0.000	0.000	0.000	0.000
180	A	273	GLN	0	0.013	0.011	56.038	-0.019	-0.019	0.000	0.000	0.000	0.000
181	A	274	SER	0	-0.014	-0.023	58.894	0.133	0.133	0.000	0.000	0.000	0.000
182	A	275	SER	0	-0.017	0.001	58.394	-0.070	-0.070	0.000	0.000	0.000	0.000
183	A	276	ASN	0	-0.025	-0.032	55.774	0.027	0.027	0.000	0.000	0.000	0.000
184	A	277	VAL	0	0.063	0.038	56.717	-0.072	-0.072	0.000	0.000	0.000	0.000
185	A	278	SER	0	-0.030	-0.008	59.147	0.003	0.003	0.000	0.000	0.000	0.000
186	A	279	ALA	0	-0.002	0.020	56.382	0.031	0.031	0.000	0.000	0.000	0.000
187	A	280	ARG	1	0.821	0.900	57.438	5.029	5.029	0.000	0.000	0.000	0.000
188	A	281	MET	0	0.047	0.027	52.572	-0.107	-0.107	0.000	0.000	0.000	0.000
189	A	282	CYS	0	-0.011	0.003	52.530	0.041	0.041	0.000	0.000	0.000	0.000
190	A	283	VAL	0	-0.010	0.002	46.682	-0.120	-0.120	0.000	0.000	0.000	0.000
191	A	284	ILE	0	0.052	0.028	47.250	0.056	0.056	0.000	0.000	0.000	0.000
192	A	285	GLY	0	0.018	0.016	44.464	-0.174	-0.174	0.000	0.000	0.000	0.000
193	A	286	ALA	0	0.010	-0.005	45.129	-0.021	-0.021	0.000	0.000	0.000	0.000
194	A	287	GLY	0	-0.056	-0.028	41.377	-0.032	-0.032	0.000	0.000	0.000	0.000
195	A	288	LYS	1	0.929	0.941	34.522	8.159	8.159	0.000	0.000	0.000	0.000
196	A	289	MET	0	0.043	0.026	36.586	0.029	0.029	0.000	0.000	0.000	0.000
197	A	290	GLY	0	0.145	0.084	40.060	0.075	0.075	0.000	0.000	0.000	0.000
198	A	291	LYS	1	0.847	0.917	42.964	6.716	6.716	0.000	0.000	0.000	0.000
199	A	292	LEU	0	-0.058	-0.030	38.679	0.094	0.094	0.000	0.000	0.000	0.000
200	A	293	VAL	0	0.018	0.011	42.957	0.059	0.059	0.000	0.000	0.000	0.000
201	A	294	ILE	0	0.033	0.018	45.003	0.103	0.103	0.000	0.000	0.000	0.000
202	A	295	LYS	1	0.960	0.972	42.087	6.830	6.830	0.000	0.000	0.000	0.000
203	A	296	HIS	0	-0.042	-0.023	44.861	0.060	0.060	0.000	0.000	0.000	0.000
204	A	297	LEU	0	0.005	0.004	46.953	0.081	0.081	0.000	0.000	0.000	0.000
205	A	298	MET	0	-0.013	0.009	50.077	0.115	0.115	0.000	0.000	0.000	0.000
206	A	299	ALA	0	-0.053	-0.024	48.381	0.083	0.083	0.000	0.000	0.000	0.000
207	A	300	LYS	1	0.782	0.884	47.380	6.200	6.200	0.000	0.000	0.000	0.000
208	A	301	GLY	0	-0.002	0.009	52.025	0.072	0.072	0.000	0.000	0.000	0.000
209	A	302	CYS	0	-0.036	-0.002	53.497	0.119	0.119	0.000	0.000	0.000	0.000
210	A	303	THR	0	0.042	0.010	55.342	-0.040	-0.040	0.000	0.000	0.000	0.000
211	A	304	LYS	1	0.971	0.994	57.055	5.084	5.084	0.000	0.000	0.000	0.000
212	A	305	VAL	0	-0.022	-0.007	51.396	-0.057	-0.057	0.000	0.000	0.000	0.000
213	A	306	VAL	0	0.014	0.012	54.697	0.042	0.042	0.000	0.000	0.000	0.000
214	A	307	VAL	0	-0.021	-0.009	49.387	-0.113	-0.113	0.000	0.000	0.000	0.000
215	A	308	VAL	0	0.049	0.030	50.275	0.049	0.049	0.000	0.000	0.000	0.000
216	A	309	ASN	0	-0.083	-0.091	46.630	-0.303	-0.303	0.000	0.000	0.000	0.000
217	A	310	ARG	1	0.998	1.000	44.223	6.667	6.667	0.000	0.000	0.000	0.000
218	A	311	SER	0	-0.024	-0.008	47.482	0.080	0.080	0.000	0.000	0.000	0.000
219	A	312	GLU	-1	-0.789	-0.882	49.275	-5.433	-5.433	0.000	0.000	0.000	0.000
220	A	313	GLU	-1	-0.894	-0.956	49.114	-5.969	-5.969	0.000	0.000	0.000	0.000
221	A	314	ARG	1	0.905	0.956	43.069	6.677	6.677	0.000	0.000	0.000	0.000
222	A	315	VAL	0	0.020	-0.002	48.211	-0.039	-0.039	0.000	0.000	0.000	0.000
223	A	316	SER	0	-0.006	-0.008	50.617	0.095	0.095	0.000	0.000	0.000	0.000
224	A	317	ALA	0	0.045	0.033	48.393	0.049	0.049	0.000	0.000	0.000	0.000
225	A	318	ILE	0	-0.063	-0.037	46.269	-0.025	-0.025	0.000	0.000	0.000	0.000
226	A	319	ARG	1	0.865	0.937	49.439	5.411	5.411	0.000	0.000	0.000	0.000
227	A	320	GLU	-1	-0.953	-0.974	52.069	-5.516	-5.516	0.000	0.000	0.000	0.000
228	A	321	GLU	-1	-0.894	-0.932	46.242	-6.388	-6.388	0.000	0.000	0.000	0.000
229	A	322	MET	0	-0.115	-0.055	46.391	-0.046	-0.046	0.000	0.000	0.000	0.000
230	A	323	PRO	0	0.071	0.039	52.189	0.043	0.043	0.000	0.000	0.000	0.000
231	A	324	GLY	0	-0.053	-0.024	55.246	0.079	0.079	0.000	0.000	0.000	0.000
232	A	325	ILE	0	-0.025	-0.004	52.678	0.037	0.037	0.000	0.000	0.000	0.000
233	A	326	GLU	-1	-0.906	-0.948	56.100	-4.947	-4.947	0.000	0.000	0.000	0.000
234	A	327	ILE	0	0.005	-0.003	51.565	-0.057	-0.057	0.000	0.000	0.000	0.000
235	A	328	ILE	0	-0.007	-0.012	55.587	0.048	0.048	0.000	0.000	0.000	0.000
236	A	329	TYR	0	-0.006	-0.017	51.799	-0.078	-0.078	0.000	0.000	0.000	0.000
237	A	330	ARG	1	0.858	0.919	54.306	5.263	5.263	0.000	0.000	0.000	0.000
238	A	331	PRO	0	0.071	0.055	53.477	-0.157	-0.157	0.000	0.000	0.000	0.000
239	A	332	LEU	0	0.001	-0.033	47.416	-0.021	-0.021	0.000	0.000	0.000	0.000
240	A	333	ASP	-1	-0.931	-0.952	51.956	-5.527	-5.527	0.000	0.000	0.000	0.000
241	A	334	GLU	-1	-0.790	-0.887	54.846	-5.098	-5.098	0.000	0.000	0.000	0.000
242	A	335	MET	0	-0.020	-0.002	50.120	0.001	0.001	0.000	0.000	0.000	0.000
243	A	336	LEU	0	0.046	0.018	53.801	0.007	0.007	0.000	0.000	0.000	0.000
244	A	337	ALA	0	0.011	0.018	55.909	0.045	0.045	0.000	0.000	0.000	0.000
245	A	338	CYS	0	-0.032	-0.024	54.820	0.061	0.061	0.000	0.000	0.000	0.000
246	A	339	ALA	0	-0.011	-0.013	53.795	0.004	0.004	0.000	0.000	0.000	0.000
247	A	340	SER	0	-0.022	-0.018	55.487	0.050	0.050	0.000	0.000	0.000	0.000
248	A	341	GLU	-1	-0.981	-0.983	59.053	-4.947	-4.947	0.000	0.000	0.000	0.000
249	A	342	ALA	0	-0.010	-0.009	55.134	0.020	0.020	0.000	0.000	0.000	0.000
250	A	343	ASP	-1	-0.755	-0.860	56.630	-5.140	-5.140	0.000	0.000	0.000	0.000
251	A	344	VAL	0	0.026	0.006	50.228	-0.059	-0.059	0.000	0.000	0.000	0.000
252	A	345	VAL	0	-0.038	-0.009	49.350	0.028	0.028	0.000	0.000	0.000	0.000
253	A	346	PHE	0	0.009	-0.003	45.678	-0.115	-0.115	0.000	0.000	0.000	0.000
254	A	347	THR	0	-0.003	0.003	43.675	0.099	0.099	0.000	0.000	0.000	0.000
255	A	348	SER	0	-0.066	-0.043	41.339	-0.134	-0.134	0.000	0.000	0.000	0.000
256	A	349	THR	0	-0.059	-0.029	41.756	-0.017	-0.017	0.000	0.000	0.000	0.000
257	A	350	ALA	0	0.006	-0.003	37.736	-0.100	-0.100	0.000	0.000	0.000	0.000
258	A	351	SER	0	-0.049	-0.062	39.444	0.118	0.118	0.000	0.000	0.000	0.000
259	A	352	GLU	-1	-0.888	-0.941	36.085	-8.371	-8.371	0.000	0.000	0.000	0.000
260	A	353	THR	0	-0.022	0.007	39.342	-0.047	-0.047	0.000	0.000	0.000	0.000
261	A	354	PRO	0	-0.016	-0.002	42.297	0.066	0.066	0.000	0.000	0.000	0.000
262	A	355	LEU	0	-0.057	-0.025	44.484	0.095	0.095	0.000	0.000	0.000	0.000
263	A	356	PHE	0	-0.006	0.002	47.325	0.147	0.147	0.000	0.000	0.000	0.000
264	A	357	LEU	0	0.061	0.017	47.342	-0.159	-0.159	0.000	0.000	0.000	0.000
265	A	358	LYS	1	0.929	0.938	50.390	5.815	5.815	0.000	0.000	0.000	0.000
266	A	359	GLU	-1	-0.912	-0.951	52.817	-5.754	-5.754	0.000	0.000	0.000	0.000
267	A	360	HIS	0	0.001	0.002	51.757	0.060	0.060	0.000	0.000	0.000	0.000
268	A	361	VAL	0	-0.021	-0.023	51.995	0.074	0.074	0.000	0.000	0.000	0.000
269	A	362	GLU	-1	-0.931	-0.967	55.208	-5.371	-5.371	0.000	0.000	0.000	0.000
270	A	363	ASN	0	-0.068	-0.030	57.952	0.074	0.074	0.000	0.000	0.000	0.000
271	A	364	LEU	0	-0.040	-0.003	55.734	0.064	0.064	0.000	0.000	0.000	0.000
272	A	365	PRO	0	0.010	0.016	60.108	0.036	0.036	0.000	0.000	0.000	0.000
273	A	366	GLN	0	-0.035	-0.023	60.794	-0.041	-0.041	0.000	0.000	0.000	0.000
274	A	367	ALA	0	-0.004	0.007	58.337	0.038	0.038	0.000	0.000	0.000	0.000
275	A	368	SER	0	0.016	0.007	60.488	0.066	0.066	0.000	0.000	0.000	0.000
276	A	369	PRO	0	0.080	0.013	62.071	-0.076	-0.076	0.000	0.000	0.000	0.000
277	A	370	GLU	-1	-0.932	-0.957	63.547	-4.653	-4.653	0.000	0.000	0.000	0.000
278	A	371	VAL	0	-0.062	-0.023	58.540	-0.041	-0.041	0.000	0.000	0.000	0.000
279	A	372	GLY	0	-0.010	-0.021	58.609	-0.108	-0.108	0.000	0.000	0.000	0.000
280	A	373	GLY	0	-0.049	0.000	60.398	0.002	0.002	0.000	0.000	0.000	0.000
281	A	374	LEU	0	-0.022	-0.010	55.289	-0.028	-0.028	0.000	0.000	0.000	0.000
282	A	375	ARG	1	0.821	0.914	53.734	5.350	5.350	0.000	0.000	0.000	0.000
283	A	376	HIS	0	0.007	0.034	50.489	-0.202	-0.202	0.000	0.000	0.000	0.000
284	A	377	PHE	0	0.032	0.009	48.065	0.006	0.006	0.000	0.000	0.000	0.000
285	A	378	VAL	0	-0.010	0.000	44.041	-0.122	-0.122	0.000	0.000	0.000	0.000
286	A	379	ASP	-1	-0.744	-0.880	42.089	-7.182	-7.182	0.000	0.000	0.000	0.000
287	A	380	ILE	0	-0.057	-0.049	39.177	-0.160	-0.160	0.000	0.000	0.000	0.000
288	A	381	SER	0	-0.067	-0.034	37.925	-0.180	-0.180	0.000	0.000	0.000	0.000
289	A	382	VAL	0	-0.048	-0.010	32.894	-0.006	-0.006	0.000	0.000	0.000	0.000
290	A	383	PRO	0	0.014	-0.015	34.455	-0.211	-0.211	0.000	0.000	0.000	0.000
291	A	384	ARG	1	0.836	0.931	36.830	7.806	7.806	0.000	0.000	0.000	0.000
292	A	385	ASN	0	-0.009	-0.015	40.064	0.129	0.129	0.000	0.000	0.000	0.000
293	A	386	VAL	0	-0.017	0.005	43.145	0.184	0.184	0.000	0.000	0.000	0.000
294	A	387	GLY	0	0.031	0.015	44.241	-0.135	-0.135	0.000	0.000	0.000	0.000
295	A	388	SER	0	0.001	-0.023	42.827	0.073	0.073	0.000	0.000	0.000	0.000
296	A	389	CYS	0	0.002	0.027	45.377	0.044	0.044	0.000	0.000	0.000	0.000
297	A	390	VAL	0	0.045	0.022	48.624	0.128	0.128	0.000	0.000	0.000	0.000
298	A	391	GLY	0	0.002	0.005	49.005	0.111	0.111	0.000	0.000	0.000	0.000
299	A	392	GLU	-1	-0.958	-0.981	50.265	-6.015	-6.015	0.000	0.000	0.000	0.000
300	A	393	VAL	0	-0.067	-0.025	52.902	0.127	0.127	0.000	0.000	0.000	0.000
301	A	394	GLU	-1	-0.866	-0.922	54.860	-5.464	-5.464	0.000	0.000	0.000	0.000
302	A	395	THR	0	-0.011	-0.005	56.822	-0.054	-0.054	0.000	0.000	0.000	0.000
303	A	396	ALA	0	-0.012	-0.008	53.205	0.011	0.011	0.000	0.000	0.000	0.000
304	A	397	ARG	1	0.878	0.936	50.357	5.659	5.659	0.000	0.000	0.000	0.000
305	A	398	VAL	0	-0.003	-0.010	45.108	0.006	0.006	0.000	0.000	0.000	0.000
306	A	399	TYR	0	-0.015	-0.040	44.273	-0.028	-0.028	0.000	0.000	0.000	0.000
307	A	400	ASN	0	0.009	0.000	39.376	-0.149	-0.149	0.000	0.000	0.000	0.000
308	A	401	VAL	0	0.040	-0.006	34.671	0.002	0.002	0.000	0.000	0.000	0.000
309	A	402	ASP	-1	-0.781	-0.877	35.392	-8.533	-8.533	0.000	0.000	0.000	0.000
310	A	403	ASP	-1	-0.785	-0.891	37.276	-7.218	-7.218	0.000	0.000	0.000	0.000
311	A	404	LEU	0	-0.043	-0.012	38.108	0.124	0.124	0.000	0.000	0.000	0.000
312	A	405	LYS	1	0.831	0.915	33.303	8.603	8.603	0.000	0.000	0.000	0.000
313	A	406	GLU	-1	-0.884	-0.929	38.384	-6.628	-6.628	0.000	0.000	0.000	0.000
314	A	407	VAL	0	-0.054	-0.028	41.095	0.146	0.146	0.000	0.000	0.000	0.000
315	A	408	VAL	0	-0.010	-0.004	36.660	-0.141	-0.141	0.000	0.000	0.000	0.000
316	A	409	ALA	0	-0.058	-0.027	39.261	-0.037	-0.037	0.000	0.000	0.000	0.000
317	A	410	ALA	0	0.053	0.024	39.765	0.075	0.075	0.000	0.000	0.000	0.000
318	A	411	ASN	0	-0.039	-0.020	41.569	-0.131	-0.131	0.000	0.000	0.000	0.000
319	A	412	LYS	1	0.963	1.001	34.648	7.994	7.994	0.000	0.000	0.000	0.000
320	A	413	GLU	-1	-0.825	-0.919	39.906	-7.354	-7.354	0.000	0.000	0.000	0.000
321	A	414	ASP	-1	-0.878	-0.966	36.084	-7.841	-7.841	0.000	0.000	0.000	0.000
322	A	415	ARG	1	0.858	0.924	34.870	7.317	7.317	0.000	0.000	0.000	0.000
323	A	416	MET	0	0.043	0.005	31.595	-0.202	-0.202	0.000	0.000	0.000	0.000
324	A	417	ARG	1	0.994	1.018	32.446	7.399	7.399	0.000	0.000	0.000	0.000
325	A	418	LYS	1	0.942	0.965	33.397	7.319	7.319	0.000	0.000	0.000	0.000
326	A	419	ALA	0	0.041	0.022	30.181	-0.151	-0.151	0.000	0.000	0.000	0.000
327	A	420	MET	0	-0.064	-0.028	27.857	-0.398	-0.398	0.000	0.000	0.000	0.000
328	A	421	GLU	-1	-0.913	-0.964	28.879	-8.217	-8.217	0.000	0.000	0.000	0.000
329	A	422	ALA	0	0.030	0.028	27.236	-0.116	-0.116	0.000	0.000	0.000	0.000
330	A	423	GLN	0	0.002	-0.007	22.875	-0.667	-0.667	0.000	0.000	0.000	0.000
331	A	424	THR	0	-0.007	0.000	24.008	-0.366	-0.366	0.000	0.000	0.000	0.000
332	A	425	ILE	0	0.052	0.031	24.000	-0.397	-0.397	0.000	0.000	0.000	0.000
333	A	426	ILE	0	-0.017	-0.003	20.308	-0.369	-0.369	0.000	0.000	0.000	0.000
334	A	427	THR	0	-0.075	-0.036	19.687	-0.520	-0.520	0.000	0.000	0.000	0.000
335	A	428	GLU	-1	-0.909	-0.945	19.481	-11.104	-11.104	0.000	0.000	0.000	0.000
336	A	429	GLU	-1	-0.819	-0.948	19.137	-11.888	-11.888	0.000	0.000	0.000	0.000
337	A	430	SER	0	-0.007	-0.001	15.640	-0.566	-0.566	0.000	0.000	0.000	0.000
338	A	431	THR	0	-0.067	-0.025	14.446	-0.930	-0.930	0.000	0.000	0.000	0.000
339	A	432	GLN	0	-0.032	-0.014	14.726	-0.746	-0.746	0.000	0.000	0.000	0.000
340	A	433	PHE	0	-0.014	0.009	10.857	-0.256	-0.256	0.000	0.000	0.000	0.000
341	A	434	GLU	-1	-0.886	-0.980	9.276	-21.129	-21.129	0.000	0.000	0.000	0.000
342	A	435	ALA	0	0.023	0.033	10.099	-1.033	-1.033	0.000	0.000	0.000	0.000
343	A	436	TRP	0	-0.024	-0.007	11.942	-0.640	-0.640	0.000	0.000	0.000	0.000
344	A	437	ARG	1	0.879	0.921	4.627	26.197	26.243	-0.001	-0.002	-0.043	0.000
345	A	438	ASP	-1	-0.871	-0.922	7.633	-24.874	-24.874	0.000	0.000	0.000	0.000
346	A	439	SER	0	-0.052	-0.028	8.668	-0.209	-0.209	0.000	0.000	0.000	0.000
347	A	440	LEU	0	-0.058	-0.041	9.334	0.591	0.591	0.000	0.000	0.000	0.000
348	A	441	GLU	-1	-0.922	-0.950	3.959	-33.654	-33.319	0.002	-0.100	-0.237	-0.001
349	A	442	THR	0	-0.023	-0.001	7.945	-0.234	-0.234	0.000	0.000	0.000	0.000
350	A	443	VAL	0	-0.010	-0.012	11.479	0.624	0.624	0.000	0.000	0.000	0.000
351	A	444	PRO	0	0.001	-0.008	8.778	1.247	1.247	0.000	0.000	0.000	0.000
352	A	445	THR	0	0.047	0.011	11.944	0.779	0.779	0.000	0.000	0.000	0.000
353	A	446	ILE	0	0.003	0.011	14.015	1.040	1.040	0.000	0.000	0.000	0.000
354	A	447	LYS	1	0.935	0.976	14.518	19.233	19.233	0.000	0.000	0.000	0.000
355	A	448	LYS	1	0.934	0.943	12.290	22.788	22.788	0.000	0.000	0.000	0.000
356	A	449	LEU	0	0.047	0.052	17.590	0.580	0.580	0.000	0.000	0.000	0.000
357	A	450	ARG	1	0.934	0.956	19.825	12.994	12.994	0.000	0.000	0.000	0.000
358	A	451	ALA	0	-0.021	0.006	20.456	0.426	0.426	0.000	0.000	0.000	0.000
359	A	452	TYR	0	0.008	-0.007	21.441	0.482	0.482	0.000	0.000	0.000	0.000
360	A	453	ALA	0	0.040	0.011	23.240	0.467	0.467	0.000	0.000	0.000	0.000
361	A	454	GLU	-1	-0.863	-0.930	25.374	-9.930	-9.930	0.000	0.000	0.000	0.000
362	A	455	ARG	1	0.938	0.955	23.203	12.874	12.874	0.000	0.000	0.000	0.000
363	A	456	ILE	0	0.012	0.011	26.397	0.333	0.333	0.000	0.000	0.000	0.000
364	A	457	ARG	1	0.867	0.937	29.444	9.791	9.791	0.000	0.000	0.000	0.000
365	A	458	VAL	0	-0.019	-0.004	30.928	0.311	0.311	0.000	0.000	0.000	0.000
366	A	459	ALA	0	0.024	0.012	31.364	0.254	0.254	0.000	0.000	0.000	0.000
367	A	460	GLU	-1	-0.919	-0.967	33.182	-8.638	-8.638	0.000	0.000	0.000	0.000
368	A	461	LEU	0	-0.030	-0.017	35.258	0.282	0.282	0.000	0.000	0.000	0.000
369	A	462	GLU	-1	-0.943	-0.978	35.544	-8.592	-8.592	0.000	0.000	0.000	0.000
370	A	463	LYS	1	0.851	0.933	36.464	8.815	8.815	0.000	0.000	0.000	0.000
371	A	464	CYS	0	-0.096	-0.021	39.578	0.227	0.227	0.000	0.000	0.000	0.000
372	A	465	MET	0	-0.028	-0.001	41.050	0.294	0.294	0.000	0.000	0.000	0.000
373	A	479	ALA	0	0.048	0.014	42.027	0.011	0.011	0.000	0.000	0.000	0.000
374	A	480	VAL	0	0.072	0.032	40.954	-0.141	-0.141	0.000	0.000	0.000	0.000
375	A	481	ASP	-1	-0.879	-0.952	37.250	-8.542	-8.542	0.000	0.000	0.000	0.000
376	A	482	ASP	-1	-0.912	-0.961	36.733	-8.106	-8.106	0.000	0.000	0.000	0.000
377	A	483	LEU	0	-0.012	-0.001	37.166	-0.170	-0.170	0.000	0.000	0.000	0.000
378	A	484	SER	0	0.003	-0.002	34.094	-0.233	-0.233	0.000	0.000	0.000	0.000
379	A	485	ARG	1	0.938	0.979	31.354	8.725	8.725	0.000	0.000	0.000	0.000
380	A	486	GLY	0	0.055	0.047	32.490	-0.247	-0.247	0.000	0.000	0.000	0.000
381	A	487	ILE	0	-0.011	-0.014	32.827	-0.161	-0.161	0.000	0.000	0.000	0.000
382	A	488	VAL	0	0.020	0.006	27.925	-0.227	-0.227	0.000	0.000	0.000	0.000
383	A	489	ASN	0	-0.069	-0.070	28.627	-0.566	-0.566	0.000	0.000	0.000	0.000
384	A	490	ARG	1	0.938	0.975	29.071	8.245	8.245	0.000	0.000	0.000	0.000
385	A	491	PHE	0	-0.029	0.000	27.160	-0.043	-0.043	0.000	0.000	0.000	0.000
386	A	492	LEU	0	-0.024	-0.027	23.417	-0.396	-0.396	0.000	0.000	0.000	0.000
387	A	493	HIS	0	-0.003	-0.005	24.474	-0.633	-0.633	0.000	0.000	0.000	0.000
388	A	494	GLY	0	0.018	0.033	25.329	0.007	0.007	0.000	0.000	0.000	0.000
389	A	495	PRO	0	0.019	-0.017	21.045	-0.244	-0.244	0.000	0.000	0.000	0.000
390	A	496	MET	0	-0.048	-0.005	19.693	-0.488	-0.488	0.000	0.000	0.000	0.000
391	A	497	GLN	0	-0.016	-0.004	19.787	-0.142	-0.142	0.000	0.000	0.000	0.000
392	A	498	HIS	0	-0.027	0.007	16.501	-0.161	-0.161	0.000	0.000	0.000	0.000
393	A	512	THR	0	0.064	0.012	13.584	0.090	0.090	0.000	0.000	0.000	0.000
394	A	513	LEU	0	0.046	0.023	8.691	-0.056	-0.056	0.000	0.000	0.000	0.000
395	A	514	GLU	-1	-0.886	-0.947	12.651	-19.629	-19.629	0.000	0.000	0.000	0.000
396	A	515	ASN	0	0.010	0.010	15.338	0.109	0.109	0.000	0.000	0.000	0.000
397	A	516	MET	0	-0.002	0.010	7.986	0.669	0.669	0.000	0.000	0.000	0.000
398	A	517	HIS	0	-0.035	-0.026	9.393	-1.456	-1.456	0.000	0.000	0.000	0.000
399	A	518	ALA	0	-0.036	-0.006	13.954	0.219	0.219	0.000	0.000	0.000	0.000
400	A	519	LEU	0	0.037	-0.007	16.775	0.311	0.311	0.000	0.000	0.000	0.000
401	A	520	ASN	0	-0.081	-0.041	12.107	-1.020	-1.020	0.000	0.000	0.000	0.000
402	A	521	ARG	1	0.959	0.970	14.594	18.842	18.842	0.000	0.000	0.000	0.000
403	A	522	MET	0	-0.034	-0.006	17.556	0.658	0.658	0.000	0.000	0.000	0.000
404	A	523	TYR	0	-0.025	-0.006	19.057	0.764	0.764	0.000	0.000	0.000	0.000
405	A	524	GLY	0	-0.049	-0.001	15.177	0.075	0.075	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:94:ARG)