FMO DATABASE

FMODB ID: KGRJ3

Calculation Name: 3WY7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3WY7

Chain ID: A

ChEMBL ID:

UniProt ID: A0QX65

Base Structure: X-ray

Registration Date: 2023-09-20

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	346
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4685393.139416
FMO2-HF: Nuclear repulsion	4562546.569101
FMO2-HF: Total energy	-122846.570316
FMO2-MP2: Total energy	-123209.039701

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:37:GLU)

Summations of interaction energy for fragment #1(A:37:GLU)

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.
78.467	86.171	4.883	-4.885	-7.7	0.004

Interaction energy analysis for fragmet #1(A:37:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.942 / q_NPA : -0.977

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	39	ASP	-1	-0.741	-0.865	3.120	44.001	46.590	0.167	-1.228	-1.527	0.000
4	A	40	LEU	0	-0.003	0.005	4.425	-5.925	-5.822	-0.001	-0.014	-0.089	0.000
5	A	41	ALA	0	-0.005	-0.006	7.182	-2.444	-2.444	0.000	0.000	0.000	0.000
6	A	42	SER	0	-0.054	-0.005	8.457	-3.396	-3.396	0.000	0.000	0.000	0.000
7	A	43	ASN	0	0.014	-0.020	10.248	-1.834	-1.834	0.000	0.000	0.000	0.000
8	A	44	ASP	-1	-0.769	-0.880	12.660	17.564	17.564	0.000	0.000	0.000	0.000
9	A	45	TYR	0	-0.009	-0.045	14.255	0.446	0.446	0.000	0.000	0.000	0.000
10	A	46	LEU	0	0.010	0.009	16.126	-0.158	-0.158	0.000	0.000	0.000	0.000
11	A	47	GLY	0	-0.045	-0.016	13.897	-0.397	-0.397	0.000	0.000	0.000	0.000
12	A	48	LEU	0	-0.025	-0.019	14.786	-0.216	-0.216	0.000	0.000	0.000	0.000
13	A	49	SER	0	-0.023	-0.006	13.393	-0.341	-0.341	0.000	0.000	0.000	0.000
14	A	50	GLN	0	-0.061	-0.033	10.525	-0.781	-0.781	0.000	0.000	0.000	0.000
15	A	51	HIS	0	-0.001	0.014	15.313	0.029	0.029	0.000	0.000	0.000	0.000
16	A	52	PRO	0	0.036	0.002	17.716	-0.160	-0.160	0.000	0.000	0.000	0.000
17	A	53	ASP	-1	-0.785	-0.893	20.211	11.174	11.174	0.000	0.000	0.000	0.000
18	A	54	VAL	0	-0.081	-0.031	19.729	-0.451	-0.451	0.000	0.000	0.000	0.000
19	A	55	LEU	0	-0.017	-0.016	17.163	-0.157	-0.157	0.000	0.000	0.000	0.000
20	A	56	ASP	-1	-0.898	-0.939	21.125	11.311	11.311	0.000	0.000	0.000	0.000
21	A	57	GLY	0	0.017	0.009	24.577	-0.407	-0.407	0.000	0.000	0.000	0.000
22	A	58	GLY	0	-0.025	-0.017	23.908	-0.313	-0.313	0.000	0.000	0.000	0.000
23	A	59	VAL	0	-0.022	-0.016	23.356	-0.272	-0.272	0.000	0.000	0.000	0.000
24	A	60	GLU	-1	-0.928	-0.959	25.901	9.139	9.139	0.000	0.000	0.000	0.000
25	A	61	ALA	0	-0.016	0.000	28.090	-0.354	-0.354	0.000	0.000	0.000	0.000
26	A	62	LEU	0	-0.043	-0.024	25.792	-0.244	-0.244	0.000	0.000	0.000	0.000
27	A	63	ARG	1	0.903	0.942	28.222	-10.406	-10.406	0.000	0.000	0.000	0.000
28	A	64	THR	0	-0.032	-0.004	31.371	-0.359	-0.359	0.000	0.000	0.000	0.000
29	A	65	TRP	0	-0.005	-0.023	32.642	-0.302	-0.302	0.000	0.000	0.000	0.000
30	A	66	GLY	0	0.003	0.021	32.175	-0.121	-0.121	0.000	0.000	0.000	0.000
31	A	67	GLY	0	-0.030	-0.028	29.421	0.278	0.278	0.000	0.000	0.000	0.000
32	A	68	GLY	0	-0.034	-0.023	29.415	-0.200	-0.200	0.000	0.000	0.000	0.000
33	A	69	ALA	0	0.080	0.020	30.919	-0.110	-0.110	0.000	0.000	0.000	0.000
34	A	70	GLY	0	-0.008	0.022	34.438	-0.275	-0.275	0.000	0.000	0.000	0.000
35	A	71	GLY	0	0.005	-0.031	36.529	-0.044	-0.044	0.000	0.000	0.000	0.000
36	A	72	SER	0	0.006	0.018	35.743	0.156	0.156	0.000	0.000	0.000	0.000
37	A	73	ARG	1	0.778	0.857	34.335	-8.768	-8.768	0.000	0.000	0.000	0.000
38	A	74	LEU	0	0.048	0.020	38.228	-0.113	-0.113	0.000	0.000	0.000	0.000
39	A	75	VAL	0	-0.055	0.007	39.358	-0.173	-0.173	0.000	0.000	0.000	0.000
40	A	76	THR	0	-0.001	-0.013	39.936	-0.202	-0.202	0.000	0.000	0.000	0.000
41	A	77	GLY	0	0.065	0.034	36.935	0.106	0.106	0.000	0.000	0.000	0.000
42	A	78	ASN	0	-0.066	-0.025	36.383	0.409	0.409	0.000	0.000	0.000	0.000
43	A	79	THR	0	-0.008	0.044	34.894	-0.117	-0.117	0.000	0.000	0.000	0.000
44	A	80	GLU	-1	-0.833	-0.936	37.594	7.632	7.632	0.000	0.000	0.000	0.000
45	A	81	LEU	0	-0.033	-0.002	30.469	0.035	0.035	0.000	0.000	0.000	0.000
46	A	82	HIS	1	0.802	0.870	31.496	-9.329	-9.329	0.000	0.000	0.000	0.000
47	A	83	GLU	-1	-0.768	-0.867	34.240	7.986	7.986	0.000	0.000	0.000	0.000
48	A	84	ALA	0	0.008	0.026	35.240	-0.017	-0.017	0.000	0.000	0.000	0.000
49	A	85	PHE	0	-0.006	-0.005	27.733	0.061	0.061	0.000	0.000	0.000	0.000
50	A	86	GLU	-1	-0.703	-0.845	32.791	8.979	8.979	0.000	0.000	0.000	0.000
51	A	87	HIS	0	-0.012	-0.022	34.471	-0.137	-0.137	0.000	0.000	0.000	0.000
52	A	88	GLN	0	-0.011	0.032	29.460	-0.093	-0.093	0.000	0.000	0.000	0.000
53	A	89	LEU	0	-0.005	-0.016	28.716	0.056	0.056	0.000	0.000	0.000	0.000
54	A	90	ALA	0	0.017	0.003	32.241	0.065	0.065	0.000	0.000	0.000	0.000
55	A	91	SER	0	-0.018	-0.002	35.338	-0.130	-0.130	0.000	0.000	0.000	0.000
56	A	92	PHE	0	-0.051	-0.019	28.296	-0.045	-0.045	0.000	0.000	0.000	0.000
57	A	93	LEU	0	-0.044	-0.033	29.320	0.088	0.088	0.000	0.000	0.000	0.000
58	A	94	GLY	0	-0.029	-0.003	33.281	-0.077	-0.077	0.000	0.000	0.000	0.000
59	A	95	ALA	0	-0.069	-0.031	36.105	-0.183	-0.183	0.000	0.000	0.000	0.000
60	A	96	GLU	-1	-0.918	-0.966	37.788	7.118	7.118	0.000	0.000	0.000	0.000
61	A	97	SER	0	-0.024	-0.010	39.100	-0.012	-0.012	0.000	0.000	0.000	0.000
62	A	98	ALA	0	0.029	-0.003	33.806	0.189	0.189	0.000	0.000	0.000	0.000
63	A	99	LEU	0	-0.028	-0.002	34.665	-0.162	-0.162	0.000	0.000	0.000	0.000
64	A	100	VAL	0	-0.043	-0.023	30.184	0.252	0.252	0.000	0.000	0.000	0.000
65	A	101	PHE	0	-0.008	-0.014	29.634	-0.250	-0.250	0.000	0.000	0.000	0.000
66	A	102	SER	0	0.031	0.004	27.181	0.448	0.448	0.000	0.000	0.000	0.000
67	A	103	SER	0	0.009	-0.006	23.785	0.641	0.641	0.000	0.000	0.000	0.000
68	A	104	GLY	0	0.105	0.035	24.096	-0.425	-0.425	0.000	0.000	0.000	0.000
69	A	105	TYR	0	-0.075	-0.048	24.349	-0.370	-0.370	0.000	0.000	0.000	0.000
70	A	106	THR	0	0.027	0.000	26.195	-0.355	-0.355	0.000	0.000	0.000	0.000
71	A	107	ALA	0	0.023	0.020	28.550	-0.420	-0.420	0.000	0.000	0.000	0.000
72	A	108	ASN	0	0.014	0.004	27.276	-0.664	-0.664	0.000	0.000	0.000	0.000
73	A	109	LEU	0	-0.066	-0.025	29.834	-0.395	-0.395	0.000	0.000	0.000	0.000
74	A	110	GLY	0	0.011	0.006	32.354	-0.317	-0.317	0.000	0.000	0.000	0.000
75	A	111	ALA	0	0.023	0.009	33.936	-0.303	-0.303	0.000	0.000	0.000	0.000
76	A	112	LEU	0	0.029	0.011	33.945	-0.264	-0.264	0.000	0.000	0.000	0.000
77	A	113	VAL	0	-0.039	0.003	35.732	-0.277	-0.277	0.000	0.000	0.000	0.000
78	A	114	ALA	0	-0.020	-0.004	37.927	-0.226	-0.226	0.000	0.000	0.000	0.000
79	A	115	LEU	0	-0.013	-0.002	38.332	-0.239	-0.239	0.000	0.000	0.000	0.000
80	A	116	SER	0	-0.026	-0.028	39.289	-0.130	-0.130	0.000	0.000	0.000	0.000
81	A	117	GLY	0	0.028	0.019	41.391	-0.191	-0.191	0.000	0.000	0.000	0.000
82	A	118	PRO	0	-0.044	-0.001	43.151	-0.028	-0.028	0.000	0.000	0.000	0.000
83	A	119	GLY	0	-0.009	-0.008	45.824	-0.104	-0.104	0.000	0.000	0.000	0.000
84	A	120	SER	0	-0.068	-0.060	43.863	-0.043	-0.043	0.000	0.000	0.000	0.000
85	A	121	LEU	0	-0.026	-0.016	42.709	0.036	0.036	0.000	0.000	0.000	0.000
86	A	122	ILE	0	0.006	0.003	36.952	0.052	0.052	0.000	0.000	0.000	0.000
87	A	123	VAL	0	0.002	-0.011	38.725	-0.029	-0.029	0.000	0.000	0.000	0.000
88	A	124	SER	0	-0.022	-0.018	33.027	0.170	0.170	0.000	0.000	0.000	0.000
89	A	125	ASP	-1	-0.695	-0.827	31.180	9.954	9.954	0.000	0.000	0.000	0.000
90	A	126	ALA	0	0.017	-0.011	31.779	0.258	0.258	0.000	0.000	0.000	0.000
91	A	127	LEU	0	-0.064	-0.048	27.182	0.197	0.197	0.000	0.000	0.000	0.000
92	A	128	SER	0	0.046	0.027	26.553	0.394	0.394	0.000	0.000	0.000	0.000
93	A	129	HIS	0	0.007	0.024	28.064	0.076	0.076	0.000	0.000	0.000	0.000
94	A	130	ALA	0	-0.031	-0.022	25.471	-0.123	-0.123	0.000	0.000	0.000	0.000
95	A	131	SER	0	-0.029	-0.012	24.151	0.124	0.124	0.000	0.000	0.000	0.000
96	A	132	LEU	0	0.030	0.017	25.862	-0.166	-0.166	0.000	0.000	0.000	0.000
97	A	133	VAL	0	0.006	0.019	28.435	-0.450	-0.450	0.000	0.000	0.000	0.000
98	A	134	ASP	-1	-0.811	-0.886	28.087	10.723	10.723	0.000	0.000	0.000	0.000
99	A	135	ALA	0	0.018	0.005	31.068	-0.333	-0.333	0.000	0.000	0.000	0.000
100	A	136	CYS	0	-0.006	0.009	32.955	-0.404	-0.404	0.000	0.000	0.000	0.000
101	A	137	ARG	1	0.924	1.008	34.135	-8.819	-8.819	0.000	0.000	0.000	0.000
102	A	138	LEU	0	-0.039	-0.034	33.386	-0.297	-0.297	0.000	0.000	0.000	0.000
103	A	139	SER	0	-0.033	-0.050	36.550	-0.285	-0.285	0.000	0.000	0.000	0.000
104	A	140	ARG	1	0.878	0.938	38.847	-7.744	-7.744	0.000	0.000	0.000	0.000
105	A	141	ALA	0	0.020	0.031	40.694	-0.245	-0.245	0.000	0.000	0.000	0.000
106	A	142	ARG	1	0.872	0.932	41.411	-6.832	-6.832	0.000	0.000	0.000	0.000
107	A	143	VAL	0	-0.008	-0.010	36.445	0.044	0.044	0.000	0.000	0.000	0.000
108	A	144	VAL	0	-0.045	-0.011	39.859	-0.040	-0.040	0.000	0.000	0.000	0.000
109	A	145	VAL	0	0.006	0.001	34.000	0.102	0.102	0.000	0.000	0.000	0.000
110	A	146	SER	0	0.015	0.017	36.446	-0.147	-0.147	0.000	0.000	0.000	0.000
111	A	147	PRO	0	0.012	-0.013	35.283	0.329	0.329	0.000	0.000	0.000	0.000
112	A	148	HIS	1	0.728	0.839	28.572	-10.783	-10.783	0.000	0.000	0.000	0.000
113	A	149	ARG	1	0.883	0.928	30.230	-10.249	-10.249	0.000	0.000	0.000	0.000
114	A	150	ASP	-1	-0.867	-0.928	34.290	7.866	7.866	0.000	0.000	0.000	0.000
115	A	151	VAL	0	0.034	-0.001	37.769	-0.082	-0.082	0.000	0.000	0.000	0.000
116	A	152	ASP	-1	-0.860	-0.931	39.967	7.077	7.077	0.000	0.000	0.000	0.000
117	A	153	ALA	0	-0.051	-0.011	40.087	-0.154	-0.154	0.000	0.000	0.000	0.000
118	A	154	VAL	0	-0.010	-0.010	38.514	-0.104	-0.104	0.000	0.000	0.000	0.000
119	A	155	ASP	-1	-0.803	-0.884	41.611	6.620	6.620	0.000	0.000	0.000	0.000
120	A	156	ALA	0	-0.003	0.002	45.000	-0.158	-0.158	0.000	0.000	0.000	0.000
121	A	157	ALA	0	-0.054	-0.030	43.183	-0.120	-0.120	0.000	0.000	0.000	0.000
122	A	158	LEU	0	-0.059	-0.031	43.140	-0.090	-0.090	0.000	0.000	0.000	0.000
123	A	159	ALA	0	0.011	0.006	46.424	-0.137	-0.137	0.000	0.000	0.000	0.000
124	A	160	ALA	0	-0.043	-0.011	48.964	-0.144	-0.144	0.000	0.000	0.000	0.000
125	A	161	ARG	1	0.705	0.856	47.068	-6.640	-6.640	0.000	0.000	0.000	0.000
126	A	162	THR	0	-0.003	-0.008	49.492	-0.158	-0.158	0.000	0.000	0.000	0.000
127	A	163	GLU	-1	-0.837	-0.913	47.581	6.612	6.612	0.000	0.000	0.000	0.000
128	A	164	GLU	-1	-0.884	-0.932	49.680	6.161	6.161	0.000	0.000	0.000	0.000
129	A	165	ARG	1	0.960	1.011	44.958	-6.710	-6.710	0.000	0.000	0.000	0.000
130	A	166	ALA	0	0.036	0.006	44.261	0.046	0.046	0.000	0.000	0.000	0.000
131	A	167	VAL	0	-0.015	-0.009	38.244	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	168	VAL	0	0.028	0.022	37.203	0.066	0.066	0.000	0.000	0.000	0.000
133	A	169	VAL	0	-0.017	-0.012	32.555	0.079	0.079	0.000	0.000	0.000	0.000
134	A	170	THR	0	-0.004	-0.018	31.051	0.053	0.053	0.000	0.000	0.000	0.000
135	A	171	GLU	-1	-0.824	-0.904	25.338	12.408	12.408	0.000	0.000	0.000	0.000
136	A	172	SER	0	-0.064	-0.059	27.694	-0.092	-0.092	0.000	0.000	0.000	0.000
137	A	173	VAL	0	0.001	-0.005	22.493	-0.089	-0.089	0.000	0.000	0.000	0.000
138	A	174	PHE	0	0.013	0.003	24.322	0.266	0.266	0.000	0.000	0.000	0.000
139	A	175	SER	0	-0.034	-0.020	20.400	0.610	0.610	0.000	0.000	0.000	0.000
140	A	176	ALA	0	-0.023	0.002	19.940	0.763	0.763	0.000	0.000	0.000	0.000
141	A	177	ASP	-1	-0.883	-0.979	20.607	14.000	14.000	0.000	0.000	0.000	0.000
142	A	178	GLY	0	-0.006	0.008	21.262	0.149	0.149	0.000	0.000	0.000	0.000
143	A	179	ASP	-1	-0.796	-0.869	22.111	11.359	11.359	0.000	0.000	0.000	0.000
144	A	180	LEU	0	0.013	-0.004	25.709	0.026	0.026	0.000	0.000	0.000	0.000
145	A	181	ALA	0	0.028	0.024	28.461	-0.234	-0.234	0.000	0.000	0.000	0.000
146	A	182	PRO	0	0.025	0.018	31.309	-0.038	-0.038	0.000	0.000	0.000	0.000
147	A	183	LEU	0	0.024	-0.004	31.670	-0.259	-0.259	0.000	0.000	0.000	0.000
148	A	184	ARG	1	0.886	0.948	35.616	-7.949	-7.949	0.000	0.000	0.000	0.000
149	A	185	ASP	-1	-0.873	-0.935	38.601	7.676	7.676	0.000	0.000	0.000	0.000
150	A	186	LEU	0	-0.004	-0.015	35.168	-0.193	-0.193	0.000	0.000	0.000	0.000
151	A	187	HIS	0	-0.002	0.002	39.338	-0.029	-0.029	0.000	0.000	0.000	0.000
152	A	188	ALA	0	-0.036	-0.013	41.036	-0.207	-0.207	0.000	0.000	0.000	0.000
153	A	189	VAL	0	-0.014	-0.010	42.491	-0.204	-0.204	0.000	0.000	0.000	0.000
154	A	190	CYS	0	-0.018	-0.005	40.914	-0.093	-0.093	0.000	0.000	0.000	0.000
155	A	191	ARG	1	0.831	0.911	43.880	-7.058	-7.058	0.000	0.000	0.000	0.000
156	A	192	ARG	1	0.808	0.901	46.423	-6.860	-6.860	0.000	0.000	0.000	0.000
157	A	193	HIS	0	-0.048	-0.041	46.593	-0.221	-0.221	0.000	0.000	0.000	0.000
158	A	194	GLY	0	-0.014	-0.001	48.394	-0.034	-0.034	0.000	0.000	0.000	0.000
159	A	195	ALA	0	-0.054	-0.027	43.581	0.002	0.002	0.000	0.000	0.000	0.000
160	A	196	LEU	0	0.001	0.000	40.157	0.002	0.002	0.000	0.000	0.000	0.000
161	A	197	LEU	0	0.010	0.001	36.393	0.101	0.101	0.000	0.000	0.000	0.000
162	A	198	LEU	0	-0.021	-0.009	33.789	0.018	0.018	0.000	0.000	0.000	0.000
163	A	199	VAL	0	0.004	-0.015	30.635	0.163	0.163	0.000	0.000	0.000	0.000
164	A	200	ASP	-1	-0.801	-0.881	26.463	11.910	11.910	0.000	0.000	0.000	0.000
165	A	201	GLU	-1	-0.717	-0.859	27.068	10.836	10.836	0.000	0.000	0.000	0.000
166	A	202	ALA	0	-0.060	-0.028	22.369	0.337	0.337	0.000	0.000	0.000	0.000
167	A	203	HIS	0	0.004	0.000	18.188	0.858	0.858	0.000	0.000	0.000	0.000
168	A	204	GLY	0	0.041	0.034	21.977	0.102	0.102	0.000	0.000	0.000	0.000
169	A	205	LEU	0	0.008	0.009	24.148	-0.170	-0.170	0.000	0.000	0.000	0.000
170	A	206	GLY	0	-0.026	-0.026	22.660	0.603	0.603	0.000	0.000	0.000	0.000
171	A	207	VAL	0	-0.060	-0.031	20.246	0.382	0.382	0.000	0.000	0.000	0.000
172	A	208	ARG	1	0.792	0.875	22.938	-11.215	-11.215	0.000	0.000	0.000	0.000
173	A	209	GLY	0	0.051	0.030	26.403	-0.067	-0.067	0.000	0.000	0.000	0.000
174	A	210	THR	0	-0.060	-0.044	28.148	0.288	0.288	0.000	0.000	0.000	0.000
175	A	211	ARG	1	0.869	0.934	28.703	-9.408	-9.408	0.000	0.000	0.000	0.000
176	A	212	GLY	0	0.040	0.035	25.866	0.189	0.189	0.000	0.000	0.000	0.000
177	A	213	GLN	0	0.024	0.014	26.642	0.421	0.421	0.000	0.000	0.000	0.000
178	A	214	GLY	0	0.032	0.027	27.489	-0.106	-0.106	0.000	0.000	0.000	0.000
179	A	215	LEU	0	-0.030	-0.033	28.503	-0.231	-0.231	0.000	0.000	0.000	0.000
180	A	216	LEU	0	0.016	-0.006	30.217	-0.337	-0.337	0.000	0.000	0.000	0.000
181	A	217	HIS	0	-0.005	0.000	32.385	-0.206	-0.206	0.000	0.000	0.000	0.000
182	A	218	GLU	-1	-0.793	-0.867	29.755	9.937	9.937	0.000	0.000	0.000	0.000
183	A	219	VAL	0	-0.061	-0.020	33.319	-0.237	-0.237	0.000	0.000	0.000	0.000
184	A	220	GLY	0	0.003	-0.006	35.810	-0.296	-0.296	0.000	0.000	0.000	0.000
185	A	221	LEU	0	-0.059	-0.041	36.493	-0.251	-0.251	0.000	0.000	0.000	0.000
186	A	222	ALA	0	0.007	0.004	35.953	0.022	0.022	0.000	0.000	0.000	0.000
187	A	223	GLY	0	0.045	0.026	37.549	-0.175	-0.175	0.000	0.000	0.000	0.000
188	A	224	ALA	0	-0.050	-0.010	39.839	-0.231	-0.231	0.000	0.000	0.000	0.000
189	A	225	PRO	0	-0.001	-0.006	41.370	0.090	0.090	0.000	0.000	0.000	0.000
190	A	226	ASP	-1	-0.779	-0.880	43.150	7.179	7.179	0.000	0.000	0.000	0.000
191	A	227	ILE	0	-0.009	-0.007	36.733	0.108	0.108	0.000	0.000	0.000	0.000
192	A	228	VAL	0	-0.031	-0.007	35.643	-0.024	-0.024	0.000	0.000	0.000	0.000
193	A	229	MET	0	0.007	0.013	29.527	0.080	0.080	0.000	0.000	0.000	0.000
194	A	230	THR	0	-0.027	-0.031	29.655	-0.035	-0.035	0.000	0.000	0.000	0.000
195	A	231	THR	0	0.040	0.024	25.823	0.354	0.354	0.000	0.000	0.000	0.000
196	A	232	THR	0	-0.009	0.009	21.277	0.218	0.218	0.000	0.000	0.000	0.000
197	A	233	LEU	0	-0.001	-0.008	23.362	-0.111	-0.111	0.000	0.000	0.000	0.000
198	A	234	SER	0	-0.068	-0.056	18.663	0.432	0.432	0.000	0.000	0.000	0.000
199	A	235	LYS	1	0.862	0.949	17.208	-15.804	-15.804	0.000	0.000	0.000	0.000
200	A	236	ALA	0	0.036	0.024	17.698	0.439	0.439	0.000	0.000	0.000	0.000
201	A	237	LEU	0	-0.030	-0.023	19.741	0.046	0.046	0.000	0.000	0.000	0.000
202	A	238	GLY	0	0.037	0.026	17.558	-0.228	-0.228	0.000	0.000	0.000	0.000
203	A	239	SER	0	0.001	-0.003	18.420	0.184	0.184	0.000	0.000	0.000	0.000
204	A	240	GLN	0	-0.018	-0.035	19.415	0.116	0.116	0.000	0.000	0.000	0.000
205	A	241	GLY	0	0.045	0.020	21.974	-0.516	-0.516	0.000	0.000	0.000	0.000
206	A	242	GLY	0	-0.073	-0.033	24.475	0.518	0.518	0.000	0.000	0.000	0.000
207	A	243	ALA	0	-0.018	-0.004	27.119	-0.249	-0.249	0.000	0.000	0.000	0.000
208	A	244	VAL	0	-0.014	0.003	30.361	0.175	0.175	0.000	0.000	0.000	0.000
209	A	245	LEU	0	0.010	-0.006	31.194	-0.154	-0.154	0.000	0.000	0.000	0.000
210	A	246	GLY	0	0.043	0.016	35.187	0.047	0.047	0.000	0.000	0.000	0.000
211	A	247	PRO	0	0.055	0.039	38.573	-0.027	-0.027	0.000	0.000	0.000	0.000
212	A	248	GLU	-1	-0.833	-0.926	41.838	7.508	7.508	0.000	0.000	0.000	0.000
213	A	249	ALA	0	-0.031	-0.010	43.562	0.025	0.025	0.000	0.000	0.000	0.000
214	A	250	VAL	0	-0.005	-0.001	39.008	-0.007	-0.007	0.000	0.000	0.000	0.000
215	A	251	ARG	1	0.855	0.927	38.222	-7.891	-7.891	0.000	0.000	0.000	0.000
216	A	252	ALA	0	0.029	0.004	40.656	0.047	0.047	0.000	0.000	0.000	0.000
217	A	253	HIS	0	0.005	0.007	42.062	-0.113	-0.113	0.000	0.000	0.000	0.000
218	A	254	LEU	0	-0.040	0.003	36.467	0.056	0.056	0.000	0.000	0.000	0.000
219	A	255	ILE	0	-0.042	-0.018	39.768	0.069	0.069	0.000	0.000	0.000	0.000
220	A	256	ASP	-1	-0.956	-0.971	41.099	6.806	6.806	0.000	0.000	0.000	0.000
221	A	257	THR	0	-0.041	-0.044	42.877	0.009	0.009	0.000	0.000	0.000	0.000
222	A	258	ALA	0	-0.006	-0.005	37.192	0.083	0.083	0.000	0.000	0.000	0.000
223	A	259	ARG	1	0.969	0.965	38.064	-7.442	-7.442	0.000	0.000	0.000	0.000
224	A	260	SER	0	-0.068	-0.025	32.491	-0.069	-0.069	0.000	0.000	0.000	0.000
225	A	261	PHE	0	0.021	0.006	33.302	0.290	0.290	0.000	0.000	0.000	0.000
226	A	262	ILE	0	0.001	0.007	35.659	0.023	0.023	0.000	0.000	0.000	0.000
227	A	263	PHE	0	-0.084	-0.055	36.996	-0.128	-0.128	0.000	0.000	0.000	0.000
228	A	264	ASP	-1	-0.833	-0.902	30.839	10.405	10.405	0.000	0.000	0.000	0.000
229	A	265	THR	0	-0.057	-0.034	32.204	-0.257	-0.257	0.000	0.000	0.000	0.000
230	A	266	GLY	0	0.000	0.013	31.901	-0.036	-0.036	0.000	0.000	0.000	0.000
231	A	267	LEU	0	-0.003	0.002	25.688	0.315	0.315	0.000	0.000	0.000	0.000
232	A	268	ALA	0	0.014	0.005	26.316	-0.357	-0.357	0.000	0.000	0.000	0.000
233	A	269	PRO	0	0.049	0.026	28.040	0.222	0.222	0.000	0.000	0.000	0.000
234	A	270	ALA	0	0.027	0.018	24.775	0.030	0.030	0.000	0.000	0.000	0.000
235	A	271	ALA	0	0.018	0.015	23.850	0.246	0.246	0.000	0.000	0.000	0.000
236	A	272	VAL	0	0.028	0.019	24.852	0.154	0.154	0.000	0.000	0.000	0.000
237	A	273	GLY	0	0.018	0.006	27.477	-0.108	-0.108	0.000	0.000	0.000	0.000
238	A	274	ALA	0	0.013	0.011	21.760	-0.047	-0.047	0.000	0.000	0.000	0.000
239	A	275	ALA	0	0.029	0.009	23.465	0.171	0.171	0.000	0.000	0.000	0.000
240	A	276	SER	0	-0.064	-0.065	24.807	-0.174	-0.174	0.000	0.000	0.000	0.000
241	A	277	ALA	0	0.013	0.006	24.536	-0.220	-0.220	0.000	0.000	0.000	0.000
242	A	278	ALA	0	0.030	0.022	21.814	-0.050	-0.050	0.000	0.000	0.000	0.000
243	A	279	LEU	0	-0.027	-0.008	23.292	0.002	0.002	0.000	0.000	0.000	0.000
244	A	280	ARG	1	0.942	0.966	26.412	-10.188	-10.188	0.000	0.000	0.000	0.000
245	A	281	VAL	0	0.009	0.020	21.752	-0.193	-0.193	0.000	0.000	0.000	0.000
246	A	282	LEU	0	-0.039	-0.020	23.668	0.035	0.035	0.000	0.000	0.000	0.000
247	A	283	ASP	-1	-0.910	-0.961	24.955	9.309	9.309	0.000	0.000	0.000	0.000
248	A	284	ALA	0	-0.016	-0.009	27.279	-0.317	-0.317	0.000	0.000	0.000	0.000
249	A	285	GLU	-1	-0.904	-0.927	22.540	12.062	12.062	0.000	0.000	0.000	0.000
250	A	286	PRO	0	0.043	0.015	24.563	0.423	0.423	0.000	0.000	0.000	0.000
251	A	287	GLN	0	0.045	0.013	23.252	-0.018	-0.018	0.000	0.000	0.000	0.000
252	A	288	ARG	1	0.846	0.912	17.484	-13.444	-13.444	0.000	0.000	0.000	0.000
253	A	289	ALA	0	0.058	0.024	20.828	0.579	0.579	0.000	0.000	0.000	0.000
254	A	290	ARG	1	0.815	0.913	22.735	-11.621	-11.621	0.000	0.000	0.000	0.000
255	A	291	ALA	0	0.035	0.006	19.167	0.196	0.196	0.000	0.000	0.000	0.000
256	A	292	VAL	0	-0.005	0.001	16.535	0.535	0.535	0.000	0.000	0.000	0.000
257	A	293	LEU	0	-0.018	-0.011	18.267	0.402	0.402	0.000	0.000	0.000	0.000
258	A	294	ASP	-1	-0.842	-0.909	20.398	12.539	12.539	0.000	0.000	0.000	0.000
259	A	295	ARG	1	0.818	0.894	15.102	-16.419	-16.419	0.000	0.000	0.000	0.000
260	A	296	ALA	0	0.043	0.028	16.574	0.612	0.612	0.000	0.000	0.000	0.000
261	A	297	ALA	0	0.013	-0.001	17.563	0.134	0.134	0.000	0.000	0.000	0.000
262	A	298	GLU	-1	-0.885	-0.940	17.151	15.527	15.527	0.000	0.000	0.000	0.000
263	A	299	LEU	0	-0.014	-0.016	12.024	0.330	0.330	0.000	0.000	0.000	0.000
264	A	300	ALA	0	-0.001	-0.005	15.863	0.218	0.218	0.000	0.000	0.000	0.000
265	A	301	THR	0	-0.042	-0.018	18.948	-0.553	-0.553	0.000	0.000	0.000	0.000
266	A	302	ILE	0	-0.086	-0.031	14.002	-0.219	-0.219	0.000	0.000	0.000	0.000
267	A	303	ALA	0	-0.023	-0.015	16.278	0.088	0.088	0.000	0.000	0.000	0.000
268	A	304	GLY	0	-0.043	-0.021	17.927	-0.334	-0.334	0.000	0.000	0.000	0.000
269	A	305	VAL	0	-0.062	-0.026	19.901	-0.506	-0.506	0.000	0.000	0.000	0.000
270	A	306	THR	0	-0.001	-0.006	22.455	-0.121	-0.121	0.000	0.000	0.000	0.000
271	A	307	GLU	-1	-0.961	-0.969	24.217	11.606	11.606	0.000	0.000	0.000	0.000
272	A	308	ALA	0	0.009	-0.005	23.885	0.517	0.517	0.000	0.000	0.000	0.000
273	A	309	PRO	0	0.006	0.007	19.918	-0.318	-0.318	0.000	0.000	0.000	0.000
274	A	310	VAL	0	-0.016	0.005	22.548	-0.280	-0.280	0.000	0.000	0.000	0.000
275	A	311	SER	0	-0.024	-0.035	21.162	-0.004	-0.004	0.000	0.000	0.000	0.000
276	A	312	ALA	0	0.039	0.023	16.599	0.163	0.163	0.000	0.000	0.000	0.000
277	A	313	VAL	0	0.041	0.043	14.884	1.048	1.048	0.000	0.000	0.000	0.000
278	A	314	VAL	0	0.050	0.032	15.490	-1.041	-1.041	0.000	0.000	0.000	0.000
279	A	315	SER	0	-0.072	-0.084	15.845	1.194	1.194	0.000	0.000	0.000	0.000
280	A	316	VAL	0	0.030	0.004	15.787	-0.773	-0.773	0.000	0.000	0.000	0.000
281	A	317	ILE	0	-0.047	-0.019	18.162	0.715	0.715	0.000	0.000	0.000	0.000
282	A	318	LEU	0	-0.035	0.005	16.638	-0.281	-0.281	0.000	0.000	0.000	0.000
283	A	319	GLY	0	0.034	0.003	20.977	-0.719	-0.719	0.000	0.000	0.000	0.000
284	A	320	ASP	-1	-0.879	-0.941	22.930	13.576	13.576	0.000	0.000	0.000	0.000
285	A	321	PRO	0	-0.024	-0.041	20.234	0.905	0.905	0.000	0.000	0.000	0.000
286	A	322	GLU	-1	-0.890	-0.975	17.143	19.016	19.016	0.000	0.000	0.000	0.000
287	A	323	ILE	0	-0.005	0.034	18.251	0.372	0.372	0.000	0.000	0.000	0.000
288	A	324	ALA	0	-0.018	-0.019	16.515	0.965	0.965	0.000	0.000	0.000	0.000
289	A	325	VAL	0	-0.027	-0.015	13.325	1.543	1.543	0.000	0.000	0.000	0.000
290	A	326	GLY	0	0.096	0.058	12.785	1.854	1.854	0.000	0.000	0.000	0.000
291	A	327	ALA	0	-0.002	-0.003	13.006	1.234	1.234	0.000	0.000	0.000	0.000
292	A	328	ALA	0	-0.018	-0.022	10.190	1.642	1.642	0.000	0.000	0.000	0.000
293	A	329	ALA	0	0.001	0.007	8.414	4.596	4.596	0.000	0.000	0.000	0.000
294	A	330	ALA	0	0.055	0.034	8.601	2.395	2.395	0.000	0.000	0.000	0.000
295	A	331	CYS	0	-0.082	-0.042	8.013	0.240	0.240	0.000	0.000	0.000	0.000
296	A	332	LEU	0	-0.013	0.005	2.732	-1.021	0.953	0.679	-1.103	-1.549	0.013
297	A	333	ASP	-1	-0.911	-0.947	4.202	45.381	45.637	0.000	-0.016	-0.240	0.000
298	A	334	ARG	1	0.786	0.901	6.847	-28.622	-28.622	0.000	0.000	0.000	0.000
299	A	335	GLY	0	0.013	0.012	2.545	-4.525	-3.963	0.565	-0.331	-0.795	0.002
300	A	336	VAL	0	-0.008	-0.007	2.337	-1.763	-1.884	3.365	-1.174	-2.070	-0.019
301	A	337	ARG	1	0.916	0.952	3.214	-55.568	-53.293	0.110	-1.009	-1.377	0.008
302	A	338	VAL	0	-0.008	-0.005	4.723	-6.090	-6.074	-0.001	-0.007	-0.007	0.000
303	A	339	GLY	0	0.008	0.007	8.315	1.030	1.030	0.000	0.000	0.000	0.000
304	A	340	CYS	0	-0.040	-0.021	11.411	-1.224	-1.224	0.000	0.000	0.000	0.000
305	A	341	PHE	0	-0.050	-0.004	13.991	-0.206	-0.206	0.000	0.000	0.000	0.000
306	A	342	ARG	1	1.009	0.988	14.337	-20.121	-20.121	0.000	0.000	0.000	0.000
307	A	343	PRO	0	0.049	0.076	19.804	-0.241	-0.241	0.000	0.000	0.000	0.000
308	A	344	PRO	0	-0.032	-0.028	21.555	0.535	0.535	0.000	0.000	0.000	0.000
309	A	345	THR	0	-0.068	-0.057	19.009	-0.277	-0.277	0.000	0.000	0.000	0.000
310	A	346	VAL	0	0.029	0.018	20.986	-0.318	-0.318	0.000	0.000	0.000	0.000
311	A	347	PRO	0	0.027	0.002	23.674	-0.153	-0.153	0.000	0.000	0.000	0.000
312	A	348	ALA	0	0.027	-0.004	25.065	0.408	0.408	0.000	0.000	0.000	0.000
313	A	349	GLY	0	0.009	0.009	25.615	0.234	0.234	0.000	0.000	0.000	0.000
314	A	350	THR	0	-0.008	-0.016	23.438	-0.179	-0.179	0.000	0.000	0.000	0.000
315	A	351	SER	0	0.020	0.018	19.883	0.452	0.452	0.000	0.000	0.000	0.000
316	A	352	ARG	1	0.927	0.973	17.878	-14.741	-14.741	0.000	0.000	0.000	0.000
317	A	353	LEU	0	0.032	0.011	12.600	0.764	0.764	0.000	0.000	0.000	0.000
318	A	354	ARG	1	0.799	0.943	13.318	-18.190	-18.190	0.000	0.000	0.000	0.000
319	A	355	LEU	0	-0.002	-0.006	10.707	2.255	2.255	0.000	0.000	0.000	0.000
320	A	356	ALA	0	-0.017	0.003	11.078	-2.080	-2.080	0.000	0.000	0.000	0.000
321	A	357	ALA	0	0.000	0.017	11.330	1.364	1.364	0.000	0.000	0.000	0.000
322	A	358	ARG	1	0.893	0.919	7.512	-26.686	-26.686	0.000	0.000	0.000	0.000
323	A	359	ALA	0	-0.006	-0.005	13.844	-0.080	-0.080	0.000	0.000	0.000	0.000
324	A	360	SER	0	-0.044	-0.019	12.047	-0.219	-0.219	0.000	0.000	0.000	0.000
325	A	361	LEU	0	-0.029	0.010	9.658	0.747	0.747	0.000	0.000	0.000	0.000
326	A	362	THR	0	0.056	0.030	9.999	-1.540	-1.540	0.000	0.000	0.000	0.000
327	A	363	ASP	-1	-0.808	-0.914	12.338	16.163	16.163	0.000	0.000	0.000	0.000
328	A	364	ASP	-1	-0.933	-0.960	10.547	18.552	18.552	0.000	0.000	0.000	0.000
329	A	365	GLU	-1	-0.892	-0.957	6.624	27.445	27.445	0.000	0.000	0.000	0.000
330	A	366	MET	0	0.001	0.004	8.941	1.551	1.551	0.000	0.000	0.000	0.000
331	A	367	ALA	0	-0.056	-0.036	12.002	-0.475	-0.475	0.000	0.000	0.000	0.000
332	A	368	LEU	0	0.001	0.008	4.673	-0.719	-0.669	-0.001	-0.003	-0.046	0.000
333	A	369	ALA	0	0.032	0.005	9.304	0.637	0.637	0.000	0.000	0.000	0.000
334	A	370	ARG	1	0.952	0.991	10.164	-17.350	-17.350	0.000	0.000	0.000	0.000
335	A	371	GLN	0	-0.016	-0.013	11.238	0.284	0.284	0.000	0.000	0.000	0.000
336	A	372	VAL	0	-0.005	-0.001	7.448	-1.230	-1.230	0.000	0.000	0.000	0.000
337	A	373	LEU	0	0.032	0.009	10.442	-0.509	-0.509	0.000	0.000	0.000	0.000
338	A	374	THR	0	-0.032	-0.015	12.535	-1.401	-1.401	0.000	0.000	0.000	0.000
339	A	375	ASP	-1	-0.938	-0.970	13.735	18.605	18.605	0.000	0.000	0.000	0.000
340	A	376	VAL	0	0.027	0.008	11.219	-0.887	-0.887	0.000	0.000	0.000	0.000
341	A	377	LEU	0	-0.022	-0.014	14.552	-0.972	-0.972	0.000	0.000	0.000	0.000
342	A	378	ALA	0	-0.054	-0.019	17.118	-1.019	-1.019	0.000	0.000	0.000	0.000
343	A	379	THR	0	-0.039	-0.016	17.320	-1.121	-1.121	0.000	0.000	0.000	0.000
344	A	380	ALA	0	-0.025	-0.011	17.136	-0.075	-0.075	0.000	0.000	0.000	0.000
345	A	381	ARG	1	0.849	0.921	19.238	-15.477	-15.477	0.000	0.000	0.000	0.000
346	A	382	ALA	0	-0.019	0.015	22.287	-0.952	-0.952	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:37:GLU)