FMO DATABASE

FMODB ID: N2NMQ

Calculation Name: 3DV8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3DV8

Chain ID: A

ChEMBL ID:

UniProt ID: A5ZWV4

Base Structure: X-ray

Registration Date: 2023-09-27

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	OptAll
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	215
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2593476.587811
FMO2-HF: Nuclear repulsion	2504830.473097
FMO2-HF: Total energy	-88646.114714
FMO2-MP2: Total energy	-88900.195619

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:4:GLU)

Summations of interaction energy for fragment #1(A:4: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.
-17.973	-15.851	24.202	-12.526	-13.796	0.086

Interaction energy analysis for fragmet #1(A:4:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.855 / q_NPA : -0.915

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	6	TYR	0	0.014	0.001	2.953	-8.242	-5.064	0.237	-1.547	-1.869	0.010
4	A	7	PHE	0	0.027	0.018	2.877	-5.321	-4.310	0.169	-0.321	-0.859	0.001
5	A	8	PRO	0	0.037	0.021	4.530	0.580	0.674	-0.001	-0.010	-0.083	0.000
6	A	9	LEU	0	0.038	0.020	7.178	-0.367	-0.367	0.000	0.000	0.000	0.000
7	A	10	TRP	0	0.005	0.000	2.986	-9.074	-3.396	3.154	-2.300	-6.532	0.006
8	A	11	ASN	0	-0.085	-0.057	5.141	1.144	1.188	-0.001	-0.001	-0.041	0.000
9	A	12	ASP	-1	-0.860	-0.933	8.100	22.089	22.089	0.000	0.000	0.000	0.000
10	A	13	LEU	0	-0.051	0.005	6.512	-1.272	-1.272	0.000	0.000	0.000	0.000
11	A	14	ASN	0	0.040	0.019	9.952	2.122	2.122	0.000	0.000	0.000	0.000
12	A	15	THR	0	0.036	-0.003	9.886	2.145	2.145	0.000	0.000	0.000	0.000
13	A	16	ALA	0	0.008	0.010	9.382	2.631	2.631	0.000	0.000	0.000	0.000
14	A	17	GLN	0	0.015	0.001	10.081	1.733	1.733	0.000	0.000	0.000	0.000
15	A	18	LYS	1	0.843	0.933	5.861	-33.670	-33.670	0.000	0.000	0.000	0.000
16	A	19	LYS	1	0.808	0.880	5.427	-25.567	-25.437	-0.001	-0.001	-0.128	0.000
17	A	20	LEU	0	0.006	0.010	6.992	1.256	1.256	0.000	0.000	0.000	0.000
18	A	21	ILE	0	0.022	0.010	5.063	-1.925	-1.925	0.000	0.000	0.000	0.000
19	A	22	SER	0	-0.011	-0.034	1.571	-26.012	-35.266	20.573	-7.975	-3.344	0.068
20	A	23	ASP	-1	-0.849	-0.908	4.240	30.385	30.470	0.001	-0.068	-0.019	0.000
21	A	24	ASN	0	-0.094	-0.055	7.518	-5.832	-5.832	0.000	0.000	0.000	0.000
22	A	25	LEU	0	0.000	0.012	3.169	-3.752	-3.062	0.067	-0.213	-0.543	0.001
23	A	26	ILE	0	0.008	0.010	7.649	-0.736	-0.736	0.000	0.000	0.000	0.000
24	A	27	THR	0	-0.015	-0.009	8.563	0.599	0.599	0.000	0.000	0.000	0.000
25	A	28	GLN	0	-0.018	-0.008	10.129	-1.439	-1.439	0.000	0.000	0.000	0.000
26	A	29	HIS	0	0.006	0.000	12.624	-0.520	-0.520	0.000	0.000	0.000	0.000
27	A	30	VAL	0	0.004	0.006	15.267	-0.739	-0.739	0.000	0.000	0.000	0.000
28	A	31	LYS	1	0.822	0.901	17.996	-13.885	-13.885	0.000	0.000	0.000	0.000
29	A	32	LYS	1	0.935	0.961	21.300	-11.365	-11.365	0.000	0.000	0.000	0.000
30	A	33	GLY	0	-0.029	-0.014	22.773	-0.389	-0.389	0.000	0.000	0.000	0.000
31	A	34	THR	0	-0.071	-0.046	21.042	-0.333	-0.333	0.000	0.000	0.000	0.000
32	A	35	ILE	0	0.007	0.003	21.655	0.469	0.469	0.000	0.000	0.000	0.000
33	A	36	ILE	0	-0.046	-0.038	16.047	0.115	0.115	0.000	0.000	0.000	0.000
34	A	37	HIS	0	-0.034	-0.013	19.028	1.235	1.235	0.000	0.000	0.000	0.000
35	A	38	ASN	0	-0.034	-0.018	21.115	-0.355	-0.355	0.000	0.000	0.000	0.000
36	A	39	GLY	0	0.064	0.028	24.918	-0.293	-0.293	0.000	0.000	0.000	0.000
37	A	40	ASN	0	-0.085	-0.087	24.831	0.712	0.712	0.000	0.000	0.000	0.000
38	A	41	MET	0	-0.101	-0.034	26.507	-0.192	-0.192	0.000	0.000	0.000	0.000
39	A	42	ASP	-1	-0.827	-0.886	21.140	13.191	13.191	0.000	0.000	0.000	0.000
40	A	43	CYS	0	-0.098	-0.052	20.175	-0.340	-0.340	0.000	0.000	0.000	0.000
41	A	44	THR	0	0.054	0.037	16.326	0.639	0.639	0.000	0.000	0.000	0.000
42	A	45	GLY	0	0.025	0.008	13.796	0.856	0.856	0.000	0.000	0.000	0.000
43	A	46	LEU	0	-0.037	0.010	11.030	-0.945	-0.945	0.000	0.000	0.000	0.000
44	A	47	LEU	0	-0.025	-0.001	10.627	1.298	1.298	0.000	0.000	0.000	0.000
45	A	48	LEU	0	-0.015	-0.005	4.172	-0.469	-0.283	0.004	-0.064	-0.125	0.000
46	A	49	VAL	0	0.028	0.012	8.459	0.957	0.957	0.000	0.000	0.000	0.000
47	A	50	LYS	1	0.849	0.925	7.290	-24.415	-24.415	0.000	0.000	0.000	0.000
48	A	51	SER	0	-0.063	-0.070	8.471	-0.704	-0.704	0.000	0.000	0.000	0.000
49	A	52	GLY	0	0.029	0.014	12.138	-0.092	-0.092	0.000	0.000	0.000	0.000
50	A	53	GLN	0	-0.028	-0.028	15.574	-0.046	-0.046	0.000	0.000	0.000	0.000
51	A	54	LEU	0	-0.018	-0.001	14.502	-0.275	-0.275	0.000	0.000	0.000	0.000
52	A	55	ARG	1	0.761	0.858	18.752	-10.705	-10.705	0.000	0.000	0.000	0.000
53	A	56	THR	0	0.010	0.007	19.978	0.319	0.319	0.000	0.000	0.000	0.000
54	A	57	TYR	0	-0.063	-0.060	22.432	-0.385	-0.385	0.000	0.000	0.000	0.000
55	A	58	ILE	0	0.030	0.020	26.201	0.176	0.176	0.000	0.000	0.000	0.000
56	A	59	LEU	0	0.025	0.000	29.183	-0.133	-0.133	0.000	0.000	0.000	0.000
57	A	60	SER	0	-0.060	-0.043	32.358	0.029	0.029	0.000	0.000	0.000	0.000
58	A	61	ASP	-1	-0.878	-0.947	35.897	7.725	7.725	0.000	0.000	0.000	0.000
59	A	62	GLU	-1	-0.927	-0.946	38.017	7.320	7.320	0.000	0.000	0.000	0.000
60	A	63	GLY	0	-0.029	-0.009	35.681	-0.072	-0.072	0.000	0.000	0.000	0.000
61	A	64	ARG	1	0.809	0.913	35.834	-7.634	-7.634	0.000	0.000	0.000	0.000
62	A	65	GLU	-1	-0.764	-0.859	30.156	9.740	9.740	0.000	0.000	0.000	0.000
63	A	66	ILE	0	-0.041	-0.027	30.744	-0.287	-0.287	0.000	0.000	0.000	0.000
64	A	67	THR	0	-0.014	-0.027	25.088	0.220	0.220	0.000	0.000	0.000	0.000
65	A	68	LEU	0	-0.041	-0.019	24.729	-0.224	-0.224	0.000	0.000	0.000	0.000
66	A	69	TYR	0	0.021	-0.002	18.552	-0.064	-0.064	0.000	0.000	0.000	0.000
67	A	70	ARG	1	0.685	0.780	20.768	-11.384	-11.384	0.000	0.000	0.000	0.000
68	A	71	LEU	0	-0.041	-0.005	14.966	0.261	0.261	0.000	0.000	0.000	0.000
69	A	72	PHE	0	0.021	-0.005	15.414	-0.555	-0.555	0.000	0.000	0.000	0.000
70	A	73	ASP	-1	-0.760	-0.867	11.941	19.500	19.500	0.000	0.000	0.000	0.000
71	A	74	MET	0	-0.052	-0.027	8.838	-0.208	-0.208	0.000	0.000	0.000	0.000
72	A	75	ASP	-1	-0.788	-0.863	9.923	17.491	17.491	0.000	0.000	0.000	0.000
73	A	76	MET	0	-0.034	0.000	8.618	2.245	2.245	0.000	0.000	0.000	0.000
74	A	77	CYS	0	-0.027	0.000	11.701	-2.013	-2.013	0.000	0.000	0.000	0.000
75	A	78	LEU	0	0.055	0.010	13.429	0.964	0.964	0.000	0.000	0.000	0.000
76	A	79	LEU	0	0.064	0.024	16.042	-0.211	-0.211	0.000	0.000	0.000	0.000
77	A	80	SER	0	0.043	0.023	15.023	-0.611	-0.611	0.000	0.000	0.000	0.000
78	A	81	ALA	0	-0.008	0.002	15.924	0.180	0.180	0.000	0.000	0.000	0.000
79	A	82	SER	0	0.045	-0.019	18.008	-0.295	-0.295	0.000	0.000	0.000	0.000
80	A	84	ILE	0	-0.047	-0.023	16.996	-0.524	-0.524	0.000	0.000	0.000	0.000
81	A	85	MET	0	-0.035	-0.010	18.707	-0.126	-0.126	0.000	0.000	0.000	0.000
82	A	86	ARG	1	0.927	0.944	23.005	-11.883	-11.883	0.000	0.000	0.000	0.000
83	A	87	SER	0	0.023	0.012	26.542	-0.345	-0.345	0.000	0.000	0.000	0.000
84	A	88	ILE	0	-0.029	0.003	22.799	-0.288	-0.288	0.000	0.000	0.000	0.000
85	A	89	GLN	0	-0.066	-0.036	26.285	-0.218	-0.218	0.000	0.000	0.000	0.000
86	A	90	PHE	0	-0.017	-0.010	24.821	-0.346	-0.346	0.000	0.000	0.000	0.000
87	A	91	GLU	-1	-0.842	-0.891	26.112	10.534	10.534	0.000	0.000	0.000	0.000
88	A	92	VAL	0	0.005	-0.004	22.556	-0.254	-0.254	0.000	0.000	0.000	0.000
89	A	93	THR	0	0.008	0.010	24.254	0.205	0.205	0.000	0.000	0.000	0.000
90	A	94	ILE	0	-0.020	-0.013	18.165	0.067	0.067	0.000	0.000	0.000	0.000
91	A	95	GLU	-1	-0.773	-0.858	21.116	11.314	11.314	0.000	0.000	0.000	0.000
92	A	96	ALA	0	0.026	0.027	18.975	0.303	0.303	0.000	0.000	0.000	0.000
93	A	97	GLU	-1	-0.756	-0.848	20.378	11.196	11.196	0.000	0.000	0.000	0.000
94	A	98	LYS	1	0.772	0.872	19.327	-13.101	-13.101	0.000	0.000	0.000	0.000
95	A	99	ASP	-1	-0.816	-0.885	18.999	13.542	13.542	0.000	0.000	0.000	0.000
96	A	100	THR	0	-0.028	-0.025	13.741	0.141	0.141	0.000	0.000	0.000	0.000
97	A	101	ASP	-1	-0.826	-0.873	10.635	20.802	20.802	0.000	0.000	0.000	0.000
98	A	102	LEU	0	-0.030	-0.032	9.853	0.285	0.285	0.000	0.000	0.000	0.000
99	A	103	TRP	0	0.003	0.004	4.680	1.667	1.947	0.000	-0.026	-0.253	0.000
100	A	104	ILE	0	0.008	0.006	8.002	-0.809	-0.809	0.000	0.000	0.000	0.000
101	A	105	ILE	0	-0.018	-0.005	6.463	2.465	2.465	0.000	0.000	0.000	0.000
102	A	106	PRO	0	0.019	0.010	9.731	-2.015	-2.015	0.000	0.000	0.000	0.000
103	A	107	ALA	0	0.084	0.041	13.381	0.373	0.373	0.000	0.000	0.000	0.000
104	A	108	GLU	-1	-0.884	-0.955	15.933	18.185	18.185	0.000	0.000	0.000	0.000
105	A	109	ILE	0	-0.003	0.003	11.240	-0.328	-0.328	0.000	0.000	0.000	0.000
106	A	110	TYR	0	-0.013	-0.019	10.551	0.627	0.627	0.000	0.000	0.000	0.000
107	A	111	LYS	1	0.931	0.968	13.363	-14.277	-14.277	0.000	0.000	0.000	0.000
108	A	112	GLY	0	-0.024	-0.014	16.497	-0.741	-0.741	0.000	0.000	0.000	0.000
109	A	113	ILE	0	-0.016	-0.012	10.216	-0.416	-0.416	0.000	0.000	0.000	0.000
110	A	114	MET	0	-0.038	-0.020	14.406	-0.829	-0.829	0.000	0.000	0.000	0.000
111	A	115	LYS	1	0.755	0.866	16.402	-14.809	-14.809	0.000	0.000	0.000	0.000
112	A	116	ASP	-1	-0.814	-0.881	18.246	13.926	13.926	0.000	0.000	0.000	0.000
113	A	117	SER	0	-0.015	-0.009	13.914	-0.179	-0.179	0.000	0.000	0.000	0.000
114	A	118	ALA	0	0.053	0.026	16.583	0.269	0.269	0.000	0.000	0.000	0.000
115	A	119	PRO	0	0.044	0.017	13.833	-0.187	-0.187	0.000	0.000	0.000	0.000
116	A	120	VAL	0	0.043	0.031	11.591	0.286	0.286	0.000	0.000	0.000	0.000
117	A	121	ALA	0	-0.003	0.021	13.925	-0.143	-0.143	0.000	0.000	0.000	0.000
118	A	122	ASN	0	0.023	0.003	17.448	-0.246	-0.246	0.000	0.000	0.000	0.000
119	A	123	TYR	0	0.034	0.001	9.781	-0.171	-0.171	0.000	0.000	0.000	0.000
120	A	124	THR	0	0.001	-0.019	14.617	0.328	0.328	0.000	0.000	0.000	0.000
121	A	125	ASN	0	-0.044	-0.021	16.025	-0.436	-0.436	0.000	0.000	0.000	0.000
122	A	126	GLU	-1	-0.866	-0.935	16.299	13.262	13.262	0.000	0.000	0.000	0.000
123	A	127	LEU	0	-0.036	0.005	12.859	-0.317	-0.317	0.000	0.000	0.000	0.000
124	A	128	MET	0	-0.031	-0.027	16.439	-0.634	-0.634	0.000	0.000	0.000	0.000
125	A	129	ALA	0	0.014	0.004	19.803	-0.565	-0.565	0.000	0.000	0.000	0.000
126	A	130	THR	0	-0.021	0.000	17.699	-0.468	-0.468	0.000	0.000	0.000	0.000
127	A	131	ARG	1	0.799	0.886	15.086	-16.162	-16.162	0.000	0.000	0.000	0.000
128	A	132	PHE	0	-0.045	-0.016	21.303	-0.570	-0.570	0.000	0.000	0.000	0.000
129	A	133	SER	0	0.005	-0.019	23.551	-0.618	-0.618	0.000	0.000	0.000	0.000
130	A	134	ASP	-1	-0.859	-0.926	20.687	12.799	12.799	0.000	0.000	0.000	0.000
131	A	135	VAL	0	0.010	-0.007	24.373	-0.428	-0.428	0.000	0.000	0.000	0.000
132	A	136	MET	0	-0.047	-0.017	27.060	-0.556	-0.556	0.000	0.000	0.000	0.000
133	A	137	TRP	0	0.060	0.036	27.142	-0.353	-0.353	0.000	0.000	0.000	0.000
134	A	138	LEU	0	-0.012	0.003	28.398	-0.357	-0.357	0.000	0.000	0.000	0.000
135	A	139	ILE	0	0.006	-0.004	30.251	-0.354	-0.354	0.000	0.000	0.000	0.000
136	A	140	GLU	-1	-0.932	-0.969	32.188	8.629	8.629	0.000	0.000	0.000	0.000
137	A	141	GLN	0	-0.048	-0.011	30.281	-0.469	-0.469	0.000	0.000	0.000	0.000
138	A	142	ILE	0	-0.049	-0.032	33.014	-0.241	-0.241	0.000	0.000	0.000	0.000
139	A	143	MET	0	-0.048	-0.016	36.239	-0.297	-0.297	0.000	0.000	0.000	0.000
140	A	144	TRP	0	-0.004	0.001	36.727	-0.329	-0.329	0.000	0.000	0.000	0.000
141	A	145	LYS	1	0.805	0.894	36.005	-7.977	-7.977	0.000	0.000	0.000	0.000
142	A	146	SER	0	0.003	-0.022	39.045	0.058	0.058	0.000	0.000	0.000	0.000
143	A	147	LEU	0	0.035	0.000	37.925	0.102	0.102	0.000	0.000	0.000	0.000
144	A	148	ASP	-1	-0.737	-0.839	38.967	7.158	7.158	0.000	0.000	0.000	0.000
145	A	149	LYS	1	0.862	0.924	38.626	-6.859	-6.859	0.000	0.000	0.000	0.000
146	A	150	ARG	1	0.846	0.923	32.948	-8.290	-8.290	0.000	0.000	0.000	0.000
147	A	151	VAL	0	-0.001	-0.005	34.389	0.230	0.230	0.000	0.000	0.000	0.000
148	A	152	ALA	0	-0.017	-0.012	35.273	0.153	0.153	0.000	0.000	0.000	0.000
149	A	153	SER	0	0.021	0.010	31.221	0.130	0.130	0.000	0.000	0.000	0.000
150	A	154	PHE	0	0.026	0.019	28.135	0.090	0.090	0.000	0.000	0.000	0.000
151	A	155	LEU	0	-0.031	-0.019	30.780	0.161	0.161	0.000	0.000	0.000	0.000
152	A	156	LEU	0	-0.009	0.011	31.747	0.070	0.070	0.000	0.000	0.000	0.000
153	A	157	GLU	-1	-0.870	-0.904	25.877	10.928	10.928	0.000	0.000	0.000	0.000
154	A	158	GLU	-1	-0.779	-0.888	26.907	10.760	10.760	0.000	0.000	0.000	0.000
155	A	159	THR	0	-0.102	-0.073	27.687	0.145	0.145	0.000	0.000	0.000	0.000
156	A	160	SER	0	-0.052	-0.031	26.068	0.046	0.046	0.000	0.000	0.000	0.000
157	A	161	ILE	0	-0.038	-0.005	22.422	0.326	0.326	0.000	0.000	0.000	0.000
158	A	162	GLU	-1	-0.889	-0.943	23.303	11.864	11.864	0.000	0.000	0.000	0.000
159	A	163	GLY	0	-0.008	0.015	25.841	-0.094	-0.094	0.000	0.000	0.000	0.000
160	A	164	THR	0	-0.033	-0.017	26.950	-0.397	-0.397	0.000	0.000	0.000	0.000
161	A	165	ASN	0	0.016	0.000	30.608	0.116	0.116	0.000	0.000	0.000	0.000
162	A	166	GLU	-1	-0.870	-0.927	33.207	7.791	7.791	0.000	0.000	0.000	0.000
163	A	167	LEU	0	0.062	0.038	30.552	0.197	0.197	0.000	0.000	0.000	0.000
164	A	168	LYS	1	0.862	0.916	31.041	-9.095	-9.095	0.000	0.000	0.000	0.000
165	A	169	ILE	0	0.056	0.043	29.952	0.126	0.126	0.000	0.000	0.000	0.000
166	A	170	THR	0	-0.037	-0.029	32.946	-0.172	-0.172	0.000	0.000	0.000	0.000
167	A	171	HIS	0	0.044	0.021	35.188	-0.021	-0.021	0.000	0.000	0.000	0.000
168	A	172	GLU	-1	-0.788	-0.892	35.906	7.790	7.790	0.000	0.000	0.000	0.000
169	A	173	THR	0	0.009	0.008	30.340	0.179	0.179	0.000	0.000	0.000	0.000
170	A	174	ILE	0	0.027	0.011	31.887	0.144	0.144	0.000	0.000	0.000	0.000
171	A	175	ALA	0	-0.058	-0.034	33.749	0.038	0.038	0.000	0.000	0.000	0.000
172	A	176	ASN	0	-0.017	-0.019	31.841	-0.263	-0.263	0.000	0.000	0.000	0.000
173	A	177	HIS	0	0.050	0.068	25.606	0.100	0.100	0.000	0.000	0.000	0.000
174	A	178	LEU	0	-0.010	-0.002	30.552	0.049	0.049	0.000	0.000	0.000	0.000
175	A	179	GLY	0	0.064	0.053	33.255	-0.111	-0.111	0.000	0.000	0.000	0.000
176	A	180	SER	0	-0.081	-0.037	35.186	-0.339	-0.339	0.000	0.000	0.000	0.000
177	A	181	HIS	0	0.084	0.026	38.238	0.070	0.070	0.000	0.000	0.000	0.000
178	A	182	ARG	1	0.913	0.951	39.723	-7.011	-7.011	0.000	0.000	0.000	0.000
179	A	183	GLU	-1	-0.810	-0.885	40.602	6.434	6.434	0.000	0.000	0.000	0.000
180	A	184	VAL	0	-0.011	-0.006	42.092	-0.125	-0.125	0.000	0.000	0.000	0.000
181	A	185	ILE	0	0.035	0.026	37.629	-0.080	-0.080	0.000	0.000	0.000	0.000
182	A	186	THR	0	-0.014	-0.039	40.818	-0.054	-0.054	0.000	0.000	0.000	0.000
183	A	187	ARG	1	0.842	0.905	43.174	-6.373	-6.373	0.000	0.000	0.000	0.000
184	A	188	MET	0	0.004	0.030	41.096	-0.130	-0.130	0.000	0.000	0.000	0.000
185	A	189	LEU	0	0.028	0.014	38.277	-0.037	-0.037	0.000	0.000	0.000	0.000
186	A	190	ARG	1	0.920	0.953	42.431	-6.488	-6.488	0.000	0.000	0.000	0.000
187	A	191	TYR	0	-0.053	-0.041	45.446	-0.056	-0.056	0.000	0.000	0.000	0.000
188	A	192	PHE	0	0.036	-0.002	39.066	-0.055	-0.055	0.000	0.000	0.000	0.000
189	A	193	GLN	0	0.014	0.020	44.294	0.127	0.127	0.000	0.000	0.000	0.000
190	A	194	VAL	0	-0.054	-0.022	45.825	-0.083	-0.083	0.000	0.000	0.000	0.000
191	A	195	GLU	-1	-0.835	-0.888	46.034	6.164	6.164	0.000	0.000	0.000	0.000
192	A	196	GLY	0	0.018	0.016	46.409	0.025	0.025	0.000	0.000	0.000	0.000
193	A	197	LEU	0	-0.007	-0.001	41.398	0.082	0.082	0.000	0.000	0.000	0.000
194	A	198	VAL	0	-0.014	-0.010	39.171	0.213	0.213	0.000	0.000	0.000	0.000
195	A	199	LYS	1	0.927	0.970	40.802	-7.395	-7.395	0.000	0.000	0.000	0.000
196	A	200	LEU	0	0.002	0.000	40.845	0.192	0.192	0.000	0.000	0.000	0.000
197	A	201	SER	0	-0.035	-0.029	41.062	-0.148	-0.148	0.000	0.000	0.000	0.000
198	A	202	ARG	1	0.953	0.959	41.007	-6.717	-6.717	0.000	0.000	0.000	0.000
199	A	203	GLY	0	0.027	0.025	37.829	0.081	0.081	0.000	0.000	0.000	0.000
200	A	204	LYS	1	0.808	0.903	36.231	-7.547	-7.547	0.000	0.000	0.000	0.000
201	A	205	ILE	0	0.014	0.004	35.970	-0.277	-0.277	0.000	0.000	0.000	0.000
202	A	206	THR	0	-0.018	-0.005	36.209	0.119	0.119	0.000	0.000	0.000	0.000
203	A	207	ILE	0	0.045	0.017	35.008	-0.248	-0.248	0.000	0.000	0.000	0.000
204	A	208	LEU	0	-0.076	-0.026	37.978	0.029	0.029	0.000	0.000	0.000	0.000
205	A	209	ASP	-1	-0.792	-0.895	40.860	6.975	6.975	0.000	0.000	0.000	0.000
206	A	210	SER	0	0.070	0.017	35.253	0.073	0.073	0.000	0.000	0.000	0.000
207	A	211	LYS	1	0.967	1.002	37.362	-6.812	-6.812	0.000	0.000	0.000	0.000
208	A	212	ARG	1	0.817	0.879	39.532	-6.536	-6.536	0.000	0.000	0.000	0.000
209	A	213	LEU	0	0.025	0.030	36.872	-0.030	-0.030	0.000	0.000	0.000	0.000
210	A	214	GLU	-1	-0.773	-0.857	34.902	8.447	8.447	0.000	0.000	0.000	0.000
211	A	215	THR	0	-0.088	-0.060	37.300	-0.079	-0.079	0.000	0.000	0.000	0.000
212	A	216	LEU	0	-0.001	0.013	39.988	-0.061	-0.061	0.000	0.000	0.000	0.000
213	A	217	GLN	0	0.033	0.009	31.610	-0.124	-0.124	0.000	0.000	0.000	0.000
214	A	218	ARG	1	0.822	0.900	32.988	-8.434	-8.434	0.000	0.000	0.000	0.000
215	A	219	SER	0	-0.052	-0.028	38.122	-0.032	-0.032	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:GLU)