FMO DATABASE

FMODB ID: 5JN8Z

Calculation Name: 4NG7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4NG7

Chain ID: A

ChEMBL ID:

UniProt ID: A8AR30

Base Structure: X-ray

Registration Date: 2023-09-22

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	302
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4379557.751677
FMO2-HF: Nuclear repulsion	4261051.940636
FMO2-HF: Total energy	-118505.811041
FMO2-MP2: Total energy	-118848.144327

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:30:ILE)

Summations of interaction energy for fragment #1(A:30:ILE)

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.
-16.481	-11.829	25.265	-11.696	-18.221	-0.07

Interaction energy analysis for fragmet #1(A:30:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.036 / q_NPA : -0.018

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	32	ALA	0	0.036	0.007	3.482	-2.294	0.158	0.024	-1.075	-1.401	0.003
4	A	33	ALA	0	-0.004	0.002	4.765	0.122	0.163	-0.001	-0.006	-0.034	0.000
5	A	34	ASP	-1	-0.753	-0.871	8.502	-0.198	-0.198	0.000	0.000	0.000	0.000
6	A	35	VAL	0	0.067	0.013	11.738	0.041	0.041	0.000	0.000	0.000	0.000
7	A	36	HIS	0	-0.007	0.018	15.006	0.010	0.010	0.000	0.000	0.000	0.000
8	A	37	PRO	0	0.038	0.005	15.038	0.005	0.005	0.000	0.000	0.000	0.000
9	A	38	GLN	0	0.024	-0.006	13.524	-0.025	-0.025	0.000	0.000	0.000	0.000
10	A	39	GLY	0	0.011	0.017	15.919	-0.028	-0.028	0.000	0.000	0.000	0.000
11	A	40	TYR	0	-0.007	0.011	16.062	0.000	0.000	0.000	0.000	0.000	0.000
12	A	41	PRO	0	0.054	0.029	15.896	-0.030	-0.030	0.000	0.000	0.000	0.000
13	A	42	ASN	0	0.048	0.003	13.509	-0.042	-0.042	0.000	0.000	0.000	0.000
14	A	43	VAL	0	-0.014	0.009	11.516	-0.063	-0.063	0.000	0.000	0.000	0.000
15	A	44	VAL	0	0.021	0.003	11.503	-0.077	-0.077	0.000	0.000	0.000	0.000
16	A	45	ALA	0	0.003	-0.002	12.898	-0.057	-0.057	0.000	0.000	0.000	0.000
17	A	46	VAL	0	0.006	0.004	6.716	-0.094	-0.094	0.000	0.000	0.000	0.000
18	A	47	GLN	0	-0.030	-0.031	8.028	-0.220	-0.220	0.000	0.000	0.000	0.000
19	A	48	LYS	1	0.894	0.945	9.408	0.222	0.222	0.000	0.000	0.000	0.000
20	A	49	MET	0	-0.046	-0.015	6.008	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	50	GLY	0	-0.010	-0.008	5.496	-0.215	-0.215	0.000	0.000	0.000	0.000
22	A	51	GLU	-1	-0.919	-0.966	6.533	-0.562	-0.562	0.000	0.000	0.000	0.000
23	A	52	LYS	1	0.839	0.918	9.380	0.589	0.589	0.000	0.000	0.000	0.000
24	A	53	LEU	0	0.040	0.025	2.840	-0.430	0.008	0.128	-0.095	-0.470	0.000
25	A	54	LYS	1	0.862	0.924	6.636	0.520	0.520	0.000	0.000	0.000	0.000
26	A	55	GLN	0	-0.079	-0.047	8.142	0.232	0.232	0.000	0.000	0.000	0.000
27	A	56	GLN	0	-0.071	-0.051	9.242	0.040	0.040	0.000	0.000	0.000	0.000
28	A	57	THR	0	-0.064	-0.017	7.271	-0.191	-0.191	0.000	0.000	0.000	0.000
29	A	58	ASP	-1	-0.924	-0.923	9.666	-0.137	-0.137	0.000	0.000	0.000	0.000
30	A	59	GLY	0	0.038	0.008	9.739	0.004	0.004	0.000	0.000	0.000	0.000
31	A	60	LYS	1	0.782	0.892	6.790	0.831	0.831	0.000	0.000	0.000	0.000
32	A	61	LEU	0	-0.026	-0.029	2.493	-1.173	-0.356	0.751	-0.304	-1.264	-0.001
33	A	62	GLU	-1	-0.800	-0.888	3.146	-0.758	0.622	0.032	-0.553	-0.859	-0.001
34	A	63	ILE	0	0.024	0.012	1.832	-7.555	-12.835	19.126	-6.994	-6.853	-0.056
35	A	64	LYS	1	0.944	0.979	3.267	0.565	1.127	0.019	0.176	-0.757	0.000
36	A	65	VAL	0	0.006	-0.009	5.149	0.029	0.017	-0.001	-0.011	0.024	0.000
37	A	66	PHE	0	-0.070	-0.040	6.673	0.243	0.243	0.000	0.000	0.000	0.000
38	A	67	PRO	0	0.002	0.006	10.104	-0.012	-0.012	0.000	0.000	0.000	0.000
39	A	68	GLY	0	-0.014	-0.028	12.826	0.049	0.049	0.000	0.000	0.000	0.000
40	A	69	GLY	0	0.033	0.030	14.644	0.006	0.006	0.000	0.000	0.000	0.000
41	A	70	VAL	0	-0.053	-0.014	13.115	0.021	0.021	0.000	0.000	0.000	0.000
42	A	71	LEU	0	-0.055	-0.041	9.532	0.056	0.056	0.000	0.000	0.000	0.000
43	A	72	GLY	0	0.001	0.017	13.488	0.008	0.008	0.000	0.000	0.000	0.000
44	A	73	ASP	-1	-0.806	-0.894	15.545	0.069	0.069	0.000	0.000	0.000	0.000
45	A	74	GLU	-1	-0.743	-0.876	15.246	-0.013	-0.013	0.000	0.000	0.000	0.000
46	A	75	LYS	1	0.862	0.923	15.635	-0.079	-0.079	0.000	0.000	0.000	0.000
47	A	76	GLN	0	-0.001	-0.010	15.477	0.016	0.016	0.000	0.000	0.000	0.000
48	A	77	MET	0	-0.015	0.009	10.657	0.034	0.034	0.000	0.000	0.000	0.000
49	A	78	ILE	0	0.068	0.030	11.465	0.015	0.015	0.000	0.000	0.000	0.000
50	A	79	GLU	-1	-0.897	-0.930	13.611	0.133	0.133	0.000	0.000	0.000	0.000
51	A	80	GLN	0	0.001	-0.022	11.666	0.067	0.067	0.000	0.000	0.000	0.000
52	A	81	ALA	0	0.029	0.029	9.128	0.069	0.069	0.000	0.000	0.000	0.000
53	A	82	GLN	0	-0.027	-0.003	10.025	-0.019	-0.019	0.000	0.000	0.000	0.000
54	A	83	ILE	0	-0.082	-0.024	12.770	-0.013	-0.013	0.000	0.000	0.000	0.000
55	A	84	GLY	0	0.027	0.009	8.801	-0.021	-0.021	0.000	0.000	0.000	0.000
56	A	85	ALA	0	-0.042	-0.012	8.248	0.219	0.219	0.000	0.000	0.000	0.000
57	A	86	ILE	0	-0.035	-0.019	5.966	0.322	0.322	0.000	0.000	0.000	0.000
58	A	87	ASP	-1	-0.802	-0.877	2.358	0.465	1.431	3.070	-1.641	-2.395	-0.006
59	A	88	MET	0	0.016	0.022	2.568	-1.304	-0.360	0.330	-0.212	-1.063	0.001
60	A	89	ILE	0	-0.034	-0.009	4.892	0.028	0.026	-0.001	-0.002	0.004	0.000
61	A	90	ARG	1	0.801	0.884	8.247	0.062	0.062	0.000	0.000	0.000	0.000
62	A	91	VAL	0	-0.009	-0.004	10.862	0.039	0.039	0.000	0.000	0.000	0.000
63	A	92	SER	0	0.000	-0.035	14.186	-0.026	-0.026	0.000	0.000	0.000	0.000
64	A	93	MET	0	0.017	-0.004	17.713	0.008	0.008	0.000	0.000	0.000	0.000
65	A	94	ALA	0	0.025	0.012	19.840	0.006	0.006	0.000	0.000	0.000	0.000
66	A	95	PRO	0	-0.039	-0.015	17.988	0.006	0.006	0.000	0.000	0.000	0.000
67	A	96	VAL	0	-0.001	-0.006	16.520	0.010	0.010	0.000	0.000	0.000	0.000
68	A	97	ALA	0	0.043	0.030	19.306	0.001	0.001	0.000	0.000	0.000	0.000
69	A	98	ALA	0	-0.022	-0.011	22.634	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	99	ILE	0	-0.052	-0.018	17.433	0.002	0.002	0.000	0.000	0.000	0.000
71	A	100	LEU	0	-0.065	-0.041	19.061	-0.009	-0.009	0.000	0.000	0.000	0.000
72	A	101	PRO	0	0.075	0.037	22.052	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	102	ASP	-1	-0.793	-0.898	24.508	-0.057	-0.057	0.000	0.000	0.000	0.000
74	A	103	ILE	0	-0.014	-0.010	19.999	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	104	GLU	-1	-0.813	-0.887	23.599	-0.028	-0.028	0.000	0.000	0.000	0.000
76	A	105	VAL	0	0.048	0.030	26.470	0.002	0.002	0.000	0.000	0.000	0.000
77	A	106	PHE	0	-0.029	-0.022	22.166	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	107	THR	0	-0.105	-0.058	24.354	0.001	0.001	0.000	0.000	0.000	0.000
79	A	108	LEU	0	0.000	0.017	26.928	0.005	0.005	0.000	0.000	0.000	0.000
80	A	109	PRO	0	-0.001	0.002	30.651	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	110	TYR	0	-0.054	-0.053	32.971	0.002	0.002	0.000	0.000	0.000	0.000
82	A	111	VAL	0	0.006	0.022	29.952	0.000	0.000	0.000	0.000	0.000	0.000
83	A	112	PHE	0	-0.036	-0.022	25.946	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	113	ARG	1	0.915	0.950	31.165	0.058	0.058	0.000	0.000	0.000	0.000
85	A	114	ASP	-1	-0.808	-0.907	31.854	-0.075	-0.075	0.000	0.000	0.000	0.000
86	A	115	GLU	-1	-0.803	-0.905	26.726	-0.096	-0.096	0.000	0.000	0.000	0.000
87	A	116	ASP	-1	-0.832	-0.892	27.275	-0.120	-0.120	0.000	0.000	0.000	0.000
88	A	117	HIS	0	-0.023	-0.003	28.772	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	118	MET	0	-0.008	0.009	22.775	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	119	HIS	1	0.834	0.887	23.536	0.121	0.121	0.000	0.000	0.000	0.000
91	A	120	LYS	1	0.891	0.945	24.450	0.099	0.099	0.000	0.000	0.000	0.000
92	A	121	ILE	0	-0.013	0.015	24.056	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	122	ILE	0	-0.026	-0.015	19.780	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	123	ASP	-1	-0.785	-0.865	20.289	-0.208	-0.208	0.000	0.000	0.000	0.000
95	A	124	GLY	0	0.054	0.047	22.161	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	125	ASP	-1	-0.880	-0.944	22.955	-0.140	-0.140	0.000	0.000	0.000	0.000
97	A	126	ILE	0	0.009	0.018	24.194	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	127	GLY	0	0.055	0.027	21.422	0.003	0.003	0.000	0.000	0.000	0.000
99	A	128	LYS	1	0.860	0.905	17.938	0.202	0.202	0.000	0.000	0.000	0.000
100	A	129	SER	0	-0.016	-0.018	20.264	0.000	0.000	0.000	0.000	0.000	0.000
101	A	130	ILE	0	-0.029	-0.016	20.459	0.004	0.004	0.000	0.000	0.000	0.000
102	A	131	GLY	0	0.045	0.025	17.604	0.006	0.006	0.000	0.000	0.000	0.000
103	A	132	ASP	-1	-0.850	-0.908	17.513	-0.196	-0.196	0.000	0.000	0.000	0.000
104	A	133	LYS	1	0.795	0.895	19.082	0.075	0.075	0.000	0.000	0.000	0.000
105	A	134	LEU	0	-0.090	-0.040	14.782	0.018	0.018	0.000	0.000	0.000	0.000
106	A	135	THR	0	0.019	0.015	13.950	0.018	0.018	0.000	0.000	0.000	0.000
107	A	136	ASN	0	0.024	-0.002	16.444	0.009	0.009	0.000	0.000	0.000	0.000
108	A	137	ASN	0	-0.046	-0.021	16.353	0.000	0.000	0.000	0.000	0.000	0.000
109	A	138	PRO	0	-0.014	0.002	17.619	0.014	0.014	0.000	0.000	0.000	0.000
110	A	139	LYS	1	0.941	0.968	19.286	0.075	0.075	0.000	0.000	0.000	0.000
111	A	140	SER	0	-0.042	-0.014	15.882	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	141	ARG	1	0.938	0.988	14.629	-0.101	-0.101	0.000	0.000	0.000	0.000
113	A	142	LEU	0	0.016	-0.015	10.693	0.027	0.027	0.000	0.000	0.000	0.000
114	A	143	VAL	0	0.015	0.000	9.830	0.007	0.007	0.000	0.000	0.000	0.000
115	A	144	PHE	0	0.025	0.005	10.607	-0.034	-0.034	0.000	0.000	0.000	0.000
116	A	145	LEU	0	-0.021	-0.010	6.308	-0.048	-0.048	0.000	0.000	0.000	0.000
117	A	146	GLY	0	-0.008	-0.006	10.908	-0.012	-0.012	0.000	0.000	0.000	0.000
118	A	147	TRP	0	-0.021	-0.003	13.399	0.028	0.028	0.000	0.000	0.000	0.000
119	A	148	MET	0	-0.038	-0.008	11.630	-0.022	-0.022	0.000	0.000	0.000	0.000
120	A	149	ASP	-1	-0.767	-0.872	16.879	-0.139	-0.139	0.000	0.000	0.000	0.000
121	A	150	SER	0	-0.013	0.000	19.660	0.000	0.000	0.000	0.000	0.000	0.000
122	A	151	GLY	0	-0.013	0.013	21.913	0.013	0.013	0.000	0.000	0.000	0.000
123	A	152	THR	0	0.006	-0.017	25.536	0.001	0.001	0.000	0.000	0.000	0.000
124	A	153	ARG	1	0.732	0.840	25.697	0.038	0.038	0.000	0.000	0.000	0.000
125	A	154	ASN	0	-0.001	-0.004	29.760	0.001	0.001	0.000	0.000	0.000	0.000
126	A	155	LEU	0	0.066	0.025	33.348	0.002	0.002	0.000	0.000	0.000	0.000
127	A	156	ILE	0	-0.062	-0.012	31.552	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	157	THR	0	0.015	-0.017	36.195	0.002	0.002	0.000	0.000	0.000	0.000
129	A	158	LYS	1	0.905	0.953	39.652	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	159	ASN	0	-0.021	-0.007	42.263	0.000	0.000	0.000	0.000	0.000	0.000
131	A	160	PRO	0	0.028	0.027	43.612	0.000	0.000	0.000	0.000	0.000	0.000
132	A	161	VAL	0	0.009	0.005	42.037	0.001	0.001	0.000	0.000	0.000	0.000
133	A	162	GLU	-1	-0.942	-0.975	43.355	-0.021	-0.021	0.000	0.000	0.000	0.000
134	A	163	LYS	1	0.822	0.897	45.927	0.015	0.015	0.000	0.000	0.000	0.000
135	A	164	PRO	0	0.008	-0.008	44.777	0.001	0.001	0.000	0.000	0.000	0.000
136	A	165	GLU	-1	-0.834	-0.926	45.843	-0.016	-0.016	0.000	0.000	0.000	0.000
137	A	166	ASP	-1	-0.812	-0.869	46.140	-0.015	-0.015	0.000	0.000	0.000	0.000
138	A	167	LEU	0	-0.019	-0.025	40.151	0.001	0.001	0.000	0.000	0.000	0.000
139	A	168	HIS	0	0.001	0.001	44.431	0.001	0.001	0.000	0.000	0.000	0.000
140	A	169	GLY	0	-0.052	-0.021	46.555	0.001	0.001	0.000	0.000	0.000	0.000
141	A	170	MET	0	-0.051	-0.004	42.351	0.001	0.001	0.000	0.000	0.000	0.000
142	A	171	LYS	1	0.908	0.964	40.886	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	172	ILE	0	0.024	0.028	35.914	0.000	0.000	0.000	0.000	0.000	0.000
144	A	173	ARG	1	0.864	0.925	27.888	0.000	0.000	0.000	0.000	0.000	0.000
145	A	174	VAL	0	0.008	-0.007	31.870	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	175	GLN	0	-0.030	-0.036	24.225	0.003	0.003	0.000	0.000	0.000	0.000
147	A	176	GLY	0	0.026	0.016	28.628	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	177	SER	0	-0.024	-0.021	28.035	0.003	0.003	0.000	0.000	0.000	0.000
149	A	178	PRO	0	0.073	0.028	30.099	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	179	VAL	0	0.086	0.059	30.245	0.000	0.000	0.000	0.000	0.000	0.000
151	A	180	ALA	0	-0.001	0.012	30.005	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	181	LEU	0	-0.017	-0.018	32.081	0.000	0.000	0.000	0.000	0.000	0.000
153	A	182	ASP	-1	-0.816	-0.888	35.241	-0.009	-0.009	0.000	0.000	0.000	0.000
154	A	183	THR	0	0.004	0.000	34.053	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	184	LEU	0	-0.004	-0.017	34.244	0.000	0.000	0.000	0.000	0.000	0.000
156	A	185	LYS	1	0.815	0.913	37.558	0.010	0.010	0.000	0.000	0.000	0.000
157	A	186	ASP	-1	-0.874	-0.932	39.903	-0.015	-0.015	0.000	0.000	0.000	0.000
158	A	187	MET	0	-0.098	-0.048	37.264	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	188	GLY	0	-0.011	-0.003	41.264	0.000	0.000	0.000	0.000	0.000	0.000
160	A	189	ALA	0	-0.015	0.009	40.051	0.001	0.001	0.000	0.000	0.000	0.000
161	A	190	ASN	0	-0.044	-0.033	42.079	0.001	0.001	0.000	0.000	0.000	0.000
162	A	191	SER	0	-0.040	-0.041	36.601	0.002	0.002	0.000	0.000	0.000	0.000
163	A	192	VAL	0	-0.003	-0.005	36.644	0.003	0.003	0.000	0.000	0.000	0.000
164	A	193	ALA	0	0.025	0.023	32.336	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	194	MET	0	0.026	0.011	32.060	0.002	0.002	0.000	0.000	0.000	0.000
166	A	195	GLY	0	0.043	0.038	28.754	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	196	VAL	0	0.026	-0.019	25.103	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	197	SER	0	-0.013	0.004	27.803	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	198	GLU	-1	-0.870	-0.935	29.512	0.034	0.034	0.000	0.000	0.000	0.000
170	A	199	VAL	0	0.004	0.004	30.967	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	200	PHE	0	0.045	0.025	32.883	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	201	SER	0	0.090	0.029	34.544	0.000	0.000	0.000	0.000	0.000	0.000
173	A	202	GLY	0	-0.013	0.000	36.200	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	203	MET	0	-0.030	-0.002	34.588	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	204	GLN	0	-0.017	0.008	38.823	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	205	THR	0	-0.105	-0.078	40.440	0.000	0.000	0.000	0.000	0.000	0.000
177	A	206	GLY	0	-0.020	-0.015	41.690	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	207	VAL	0	-0.046	0.008	39.227	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	208	ILE	0	-0.093	-0.041	35.960	0.000	0.000	0.000	0.000	0.000	0.000
180	A	209	ASP	-1	-0.810	-0.920	40.237	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	210	GLY	0	0.018	-0.013	37.869	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	211	ALA	0	-0.044	-0.022	32.718	0.003	0.003	0.000	0.000	0.000	0.000
183	A	212	GLU	-1	-0.720	-0.827	30.434	-0.029	-0.029	0.000	0.000	0.000	0.000
184	A	213	ASN	0	-0.009	-0.010	26.430	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	214	ASN	0	0.061	0.067	23.482	0.006	0.006	0.000	0.000	0.000	0.000
186	A	215	PRO	0	0.045	0.013	28.010	0.005	0.005	0.000	0.000	0.000	0.000
187	A	216	PRO	0	0.029	0.004	24.177	0.006	0.006	0.000	0.000	0.000	0.000
188	A	217	THR	0	-0.046	-0.028	24.762	0.007	0.007	0.000	0.000	0.000	0.000
189	A	218	PHE	0	0.035	0.005	26.235	0.008	0.008	0.000	0.000	0.000	0.000
190	A	219	VAL	0	-0.032	-0.016	28.411	0.005	0.005	0.000	0.000	0.000	0.000
191	A	220	ALA	0	-0.037	-0.013	24.907	0.005	0.005	0.000	0.000	0.000	0.000
192	A	221	HIS	0	-0.038	-0.018	24.672	0.010	0.010	0.000	0.000	0.000	0.000
193	A	222	ASN	0	-0.011	-0.015	29.087	0.001	0.001	0.000	0.000	0.000	0.000
194	A	223	TYR	0	0.046	0.008	29.868	0.002	0.002	0.000	0.000	0.000	0.000
195	A	224	MET	0	0.009	0.031	32.366	0.000	0.000	0.000	0.000	0.000	0.000
196	A	225	PRO	0	-0.050	-0.017	36.219	0.000	0.000	0.000	0.000	0.000	0.000
197	A	226	VAL	0	-0.021	-0.003	36.829	0.001	0.001	0.000	0.000	0.000	0.000
198	A	227	ALA	0	0.004	-0.002	36.917	0.001	0.001	0.000	0.000	0.000	0.000
199	A	228	LYS	1	0.849	0.934	37.960	0.011	0.011	0.000	0.000	0.000	0.000
200	A	229	ASN	0	0.011	0.030	39.887	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	230	TYR	0	0.002	-0.016	31.012	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	231	THR	0	0.029	0.003	37.597	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	232	LEU	0	-0.039	-0.003	35.128	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	233	SER	0	0.023	-0.024	35.559	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	234	GLY	0	0.015	0.007	33.061	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	235	HIS	0	0.020	0.026	32.112	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	236	PHE	0	-0.014	-0.004	28.240	0.001	0.001	0.000	0.000	0.000	0.000
208	A	237	ILE	0	0.022	0.009	26.193	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	238	THR	0	-0.019	-0.018	22.303	0.001	0.001	0.000	0.000	0.000	0.000
210	A	239	PRO	0	0.003	0.012	19.794	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	240	GLU	-1	-0.855	-0.934	16.190	-0.097	-0.097	0.000	0.000	0.000	0.000
212	A	241	MET	0	-0.023	-0.009	14.329	-0.020	-0.020	0.000	0.000	0.000	0.000
213	A	242	LEU	0	-0.006	0.002	7.663	0.009	0.009	0.000	0.000	0.000	0.000
214	A	243	LEU	0	-0.017	-0.014	9.521	-0.019	-0.019	0.000	0.000	0.000	0.000
215	A	244	TYR	0	0.049	0.008	2.542	-2.523	-0.691	1.778	-0.905	-2.705	-0.010
216	A	245	SER	0	-0.001	-0.017	6.285	0.042	0.042	0.000	0.000	0.000	0.000
217	A	246	LYS	1	0.824	0.878	7.795	0.074	0.074	0.000	0.000	0.000	0.000
218	A	247	VAL	0	0.010	0.005	10.069	-0.027	-0.027	0.000	0.000	0.000	0.000
219	A	248	LYS	1	0.834	0.897	5.015	-1.358	-1.358	0.000	0.000	0.000	0.000
220	A	249	TRP	0	0.063	0.038	6.023	-0.186	-0.186	0.000	0.000	0.000	0.000
221	A	250	ASP	-1	-0.809	-0.873	8.168	-0.225	-0.225	0.000	0.000	0.000	0.000
222	A	251	LYS	1	0.807	0.906	8.141	-0.081	-0.081	0.000	0.000	0.000	0.000
223	A	252	LEU	0	-0.028	-0.001	3.658	-0.259	-0.009	0.004	-0.034	-0.219	0.000
224	A	253	THR	0	-0.032	-0.041	8.039	0.098	0.098	0.000	0.000	0.000	0.000
225	A	254	ALA	0	0.059	0.011	9.215	-0.085	-0.085	0.000	0.000	0.000	0.000
226	A	255	ASP	-1	-0.837	-0.916	10.781	-0.461	-0.461	0.000	0.000	0.000	0.000
227	A	256	GLU	-1	-0.805	-0.871	5.438	-1.024	-1.024	0.000	0.000	0.000	0.000
228	A	257	GLN	0	0.017	0.001	7.090	-0.077	-0.077	0.000	0.000	0.000	0.000
229	A	258	GLN	0	0.035	0.021	8.363	-0.015	-0.015	0.000	0.000	0.000	0.000
230	A	259	LYS	1	0.890	0.945	7.847	0.690	0.690	0.000	0.000	0.000	0.000
231	A	260	ILE	0	-0.024	-0.001	3.781	-0.318	-0.054	0.006	-0.040	-0.229	0.000
232	A	261	LEU	0	0.018	-0.006	7.027	0.063	0.063	0.000	0.000	0.000	0.000
233	A	262	THR	0	-0.041	-0.028	10.215	0.078	0.078	0.000	0.000	0.000	0.000
234	A	263	LEU	0	0.003	-0.004	7.775	0.051	0.051	0.000	0.000	0.000	0.000
235	A	264	ALA	0	0.015	0.009	8.873	0.021	0.021	0.000	0.000	0.000	0.000
236	A	265	ARG	1	0.865	0.931	10.557	0.330	0.330	0.000	0.000	0.000	0.000
237	A	266	GLU	-1	-0.853	-0.924	13.103	-0.431	-0.431	0.000	0.000	0.000	0.000
238	A	267	ALA	0	0.000	0.003	11.275	0.045	0.045	0.000	0.000	0.000	0.000
239	A	268	GLN	0	-0.029	0.001	13.355	0.023	0.023	0.000	0.000	0.000	0.000
240	A	269	PHE	0	-0.007	-0.009	15.676	0.035	0.035	0.000	0.000	0.000	0.000
241	A	270	GLU	-1	-0.873	-0.921	15.222	-0.264	-0.264	0.000	0.000	0.000	0.000
242	A	271	GLN	0	-0.018	-0.045	15.015	0.024	0.024	0.000	0.000	0.000	0.000
243	A	272	ARG	1	0.813	0.869	16.992	0.205	0.205	0.000	0.000	0.000	0.000
244	A	273	LYS	1	0.884	0.948	19.578	0.266	0.266	0.000	0.000	0.000	0.000
245	A	274	LEU	0	-0.034	-0.017	16.636	0.015	0.015	0.000	0.000	0.000	0.000
246	A	275	TRP	0	-0.007	-0.009	20.352	0.020	0.020	0.000	0.000	0.000	0.000
247	A	276	ASP	-1	-0.864	-0.937	21.807	-0.114	-0.114	0.000	0.000	0.000	0.000
248	A	277	ALA	0	-0.019	-0.007	24.279	0.013	0.013	0.000	0.000	0.000	0.000
249	A	278	TYR	0	-0.007	-0.010	22.123	0.014	0.014	0.000	0.000	0.000	0.000
250	A	279	ASN	0	0.024	-0.007	24.671	0.017	0.017	0.000	0.000	0.000	0.000
251	A	280	GLN	0	-0.008	0.002	26.762	0.006	0.006	0.000	0.000	0.000	0.000
252	A	281	GLU	-1	-0.819	-0.901	27.091	-0.050	-0.050	0.000	0.000	0.000	0.000
253	A	282	ALA	0	-0.025	-0.010	27.437	0.008	0.008	0.000	0.000	0.000	0.000
254	A	283	LEU	0	0.028	0.004	29.475	0.007	0.007	0.000	0.000	0.000	0.000
255	A	284	ALA	0	-0.020	-0.003	32.504	0.005	0.005	0.000	0.000	0.000	0.000
256	A	285	LYS	1	0.837	0.899	28.916	0.052	0.052	0.000	0.000	0.000	0.000
257	A	286	MET	0	-0.004	0.014	32.530	0.003	0.003	0.000	0.000	0.000	0.000
258	A	287	LYS	1	0.971	0.994	35.164	0.041	0.041	0.000	0.000	0.000	0.000
259	A	288	ALA	0	-0.023	-0.008	37.070	0.003	0.003	0.000	0.000	0.000	0.000
260	A	289	GLY	0	-0.004	0.011	37.541	0.003	0.003	0.000	0.000	0.000	0.000
261	A	290	GLY	0	-0.016	-0.026	38.647	0.003	0.003	0.000	0.000	0.000	0.000
262	A	291	VAL	0	-0.091	-0.037	36.266	0.002	0.002	0.000	0.000	0.000	0.000
263	A	292	GLN	0	-0.053	-0.035	39.541	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	293	PHE	0	-0.023	-0.021	35.010	0.000	0.000	0.000	0.000	0.000	0.000
265	A	294	HIS	0	0.014	0.008	40.156	0.000	0.000	0.000	0.000	0.000	0.000
266	A	295	GLU	-1	-0.847	-0.934	39.351	-0.044	-0.044	0.000	0.000	0.000	0.000
267	A	296	ILE	0	-0.027	-0.007	40.400	0.002	0.002	0.000	0.000	0.000	0.000
268	A	297	ASP	-1	-0.854	-0.932	42.340	-0.033	-0.033	0.000	0.000	0.000	0.000
269	A	298	LYS	1	0.841	0.912	37.431	0.045	0.045	0.000	0.000	0.000	0.000
270	A	299	ALA	0	-0.018	0.005	41.165	0.000	0.000	0.000	0.000	0.000	0.000
271	A	300	TYR	0	0.017	0.007	43.229	0.001	0.001	0.000	0.000	0.000	0.000
272	A	301	PHE	0	0.059	0.016	39.452	0.001	0.001	0.000	0.000	0.000	0.000
273	A	302	VAL	0	0.015	0.031	38.205	0.000	0.000	0.000	0.000	0.000	0.000
274	A	303	LYS	1	0.953	0.991	40.026	0.023	0.023	0.000	0.000	0.000	0.000
275	A	304	ALA	0	-0.051	-0.022	42.128	0.001	0.001	0.000	0.000	0.000	0.000
276	A	305	THR	0	0.030	-0.012	37.345	0.000	0.000	0.000	0.000	0.000	0.000
277	A	306	GLU	-1	-0.854	-0.904	38.295	-0.036	-0.036	0.000	0.000	0.000	0.000
278	A	307	PRO	0	-0.011	-0.012	39.611	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	308	VAL	0	0.017	0.002	34.362	0.001	0.001	0.000	0.000	0.000	0.000
280	A	309	ARG	1	0.738	0.833	34.428	0.037	0.037	0.000	0.000	0.000	0.000
281	A	310	ALA	0	0.000	0.007	36.065	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	311	GLN	0	-0.060	-0.017	37.453	0.002	0.002	0.000	0.000	0.000	0.000
283	A	312	TYR	0	-0.054	-0.029	32.226	0.004	0.004	0.000	0.000	0.000	0.000
284	A	313	GLY	0	0.020	0.003	33.143	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	314	GLU	-1	-0.790	-0.892	33.684	-0.025	-0.025	0.000	0.000	0.000	0.000
286	A	315	LYS	1	0.725	0.843	30.408	0.024	0.024	0.000	0.000	0.000	0.000
287	A	316	HIS	0	-0.074	-0.034	28.316	0.000	0.000	0.000	0.000	0.000	0.000
288	A	317	GLN	0	0.028	0.011	32.466	-0.007	-0.007	0.000	0.000	0.000	0.000
289	A	318	ALA	0	0.010	0.013	32.655	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	319	LEU	0	0.007	0.000	26.595	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	320	MET	0	0.016	-0.002	30.574	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	321	LYS	1	0.944	0.998	32.597	0.051	0.051	0.000	0.000	0.000	0.000
293	A	322	ALA	0	0.015	0.007	30.747	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	323	ILE	0	-0.010	-0.011	28.001	-0.004	-0.004	0.000	0.000	0.000	0.000
295	A	324	ALA	0	-0.014	-0.001	31.199	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	325	ASP	-1	-0.852	-0.935	34.687	-0.056	-0.056	0.000	0.000	0.000	0.000
297	A	326	VAL	0	0.026	0.024	29.864	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	327	GLN	0	-0.037	-0.030	33.193	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	328	ALA	0	-0.018	-0.006	35.161	0.001	0.001	0.000	0.000	0.000	0.000
300	A	329	GLU	-1	-0.969	-0.992	34.685	-0.069	-0.069	0.000	0.000	0.000	0.000
301	A	330	ASN	0	-0.156	-0.079	32.205	-0.005	-0.005	0.000	0.000	0.000	0.000
302	A	331	LEU	0	-0.018	0.017	36.239	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:30:ILE)