FMO DATABASE

FMODB ID: J3ZJ9

Calculation Name: 5IFF-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5IFF

Chain ID: B

ChEMBL ID:

UniProt ID: Q9V2B6

Base Structure: X-ray

Registration Date: 2023-06-20

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	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	216
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2554764.697793
FMO2-HF: Nuclear repulsion	2468894.409805
FMO2-HF: Total energy	-85870.287987
FMO2-MP2: Total energy	-86124.783778

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(B:8:GLU)

Summations of interaction energy for fragment #1(B:8: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.
-255.346	-251.683	23.761	-13.9	-13.523	0.134

Interaction energy analysis for fragmet #1(B:8:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.874 / q_NPA : -0.935

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	B	10	SER	0	-0.027	-0.021	3.875	-2.223	-0.913	-0.011	-0.583	-0.716	0.002
4	B	11	VAL	0	-0.037	-0.015	6.501	-1.804	-1.804	0.000	0.000	0.000	0.000
5	B	12	SER	0	-0.049	-0.025	9.345	-0.631	-0.631	0.000	0.000	0.000	0.000
6	B	13	PHE	0	0.027	0.005	12.707	-0.130	-0.130	0.000	0.000	0.000	0.000
7	B	14	GLU	-1	-0.739	-0.847	15.682	16.853	16.853	0.000	0.000	0.000	0.000
8	B	15	ASN	0	-0.025	-0.012	18.743	0.058	0.058	0.000	0.000	0.000	0.000
9	B	16	GLY	0	0.075	0.045	21.935	-0.330	-0.330	0.000	0.000	0.000	0.000
10	B	17	LYS	1	0.839	0.905	18.962	-13.642	-13.642	0.000	0.000	0.000	0.000
11	B	18	ILE	0	0.008	0.010	13.997	0.344	0.344	0.000	0.000	0.000	0.000
12	B	19	VAL	0	-0.031	-0.006	13.598	0.050	0.050	0.000	0.000	0.000	0.000
13	B	20	VAL	0	-0.012	-0.006	9.035	0.958	0.958	0.000	0.000	0.000	0.000
14	B	21	ARG	1	0.827	0.896	8.529	-21.179	-21.179	0.000	0.000	0.000	0.000
15	B	22	LEU	0	0.047	0.020	5.071	3.632	3.632	0.000	0.000	0.000	0.000
16	B	23	PRO	0	-0.012	0.001	2.856	-5.449	-4.605	0.146	-0.263	-0.727	0.001
17	B	24	ILE	0	0.060	0.026	5.795	1.607	1.607	0.000	0.000	0.000	0.000
18	B	25	THR	0	-0.055	-0.024	8.459	-2.758	-2.758	0.000	0.000	0.000	0.000
19	B	26	ARG	1	0.840	0.914	4.724	-40.226	-40.084	-0.001	-0.005	-0.136	0.000
20	B	27	PRO	0	0.015	0.025	4.834	9.124	9.194	-0.001	-0.001	-0.068	0.000
21	B	28	THR	0	0.003	-0.020	1.677	-30.318	-33.628	16.000	-7.712	-4.978	0.083
22	B	29	SER	0	-0.011	-0.025	4.906	-4.446	-4.440	-0.001	-0.006	0.000	0.000
23	B	30	LYS	1	0.807	0.910	2.558	-63.713	-61.665	0.979	-1.132	-1.894	0.015
24	B	31	ILE	0	0.044	0.015	2.232	-12.214	-10.458	1.545	-1.160	-2.141	0.008
25	B	32	ALA	0	0.004	0.009	4.697	2.591	2.754	-0.001	-0.008	-0.153	0.000
26	B	33	VAL	0	0.003	0.009	7.704	-2.570	-2.570	0.000	0.000	0.000	0.000
27	B	34	LYS	1	0.818	0.898	11.007	-23.952	-23.952	0.000	0.000	0.000	0.000
28	B	35	LYS	1	0.861	0.934	14.083	-13.949	-13.949	0.000	0.000	0.000	0.000
29	B	36	ILE	0	-0.040	-0.020	16.793	0.369	0.369	0.000	0.000	0.000	0.000
30	B	37	GLU	-1	-0.829	-0.914	19.650	12.725	12.725	0.000	0.000	0.000	0.000
31	B	38	ASN	0	-0.001	-0.008	23.099	0.006	0.006	0.000	0.000	0.000	0.000
32	B	39	GLY	0	0.036	0.033	22.454	-0.189	-0.189	0.000	0.000	0.000	0.000
33	B	40	VAL	0	-0.012	0.004	20.021	0.825	0.825	0.000	0.000	0.000	0.000
34	B	41	GLY	0	0.056	0.021	16.187	0.031	0.031	0.000	0.000	0.000	0.000
35	B	42	ILE	0	0.025	0.031	15.871	1.397	1.397	0.000	0.000	0.000	0.000
36	B	43	PRO	0	-0.021	-0.022	13.029	0.989	0.989	0.000	0.000	0.000	0.000
37	B	44	VAL	0	0.032	0.027	13.561	-1.503	-1.503	0.000	0.000	0.000	0.000
38	B	45	SER	0	-0.039	-0.017	13.473	1.423	1.423	0.000	0.000	0.000	0.000
39	B	46	THR	0	0.059	-0.003	12.059	-1.698	-1.698	0.000	0.000	0.000	0.000
40	B	47	ARG	1	0.869	0.931	13.311	-19.586	-19.586	0.000	0.000	0.000	0.000
41	B	48	LYS	1	0.897	0.953	15.910	-18.353	-18.353	0.000	0.000	0.000	0.000
42	B	49	LYS	1	0.988	0.995	18.713	-15.332	-15.332	0.000	0.000	0.000	0.000
43	B	50	SER	0	0.005	0.001	19.356	0.763	0.763	0.000	0.000	0.000	0.000
44	B	51	PHE	0	-0.026	-0.009	14.893	0.265	0.265	0.000	0.000	0.000	0.000
45	B	52	PRO	0	0.005	0.013	20.897	-0.483	-0.483	0.000	0.000	0.000	0.000
46	B	53	SER	0	0.014	-0.032	23.350	0.549	0.549	0.000	0.000	0.000	0.000
47	B	54	ASP	-1	-0.864	-0.908	25.906	10.954	10.954	0.000	0.000	0.000	0.000
48	B	55	GLU	-1	-0.833	-0.902	25.083	11.310	11.310	0.000	0.000	0.000	0.000
49	B	56	ASN	0	-0.005	-0.014	25.556	0.471	0.471	0.000	0.000	0.000	0.000
50	B	57	LEU	0	-0.038	-0.020	18.770	0.601	0.601	0.000	0.000	0.000	0.000
51	B	58	ARG	1	0.938	0.947	20.319	-10.877	-10.877	0.000	0.000	0.000	0.000
52	B	59	ASP	-1	-0.844	-0.910	21.413	13.561	13.561	0.000	0.000	0.000	0.000
53	B	60	TYR	0	-0.069	-0.040	16.906	0.944	0.944	0.000	0.000	0.000	0.000
54	B	61	TYR	0	0.008	0.006	14.709	-0.012	-0.012	0.000	0.000	0.000	0.000
55	B	62	ILE	0	-0.028	-0.011	8.191	1.458	1.458	0.000	0.000	0.000	0.000
56	B	63	ALA	0	0.014	0.006	10.208	-1.341	-1.341	0.000	0.000	0.000	0.000
57	B	64	TRP	0	-0.018	-0.041	4.852	2.617	2.617	0.000	0.000	0.000	0.000
58	B	65	GLN	0	0.032	0.033	7.275	-4.645	-4.645	0.000	0.000	0.000	0.000
59	B	66	ILE	0	-0.055	-0.021	7.310	2.276	2.276	0.000	0.000	0.000	0.000
60	B	67	SER	0	0.002	-0.030	6.238	-2.225	-2.225	0.000	0.000	0.000	0.000
61	B	68	TYR	0	-0.019	-0.035	8.797	-0.194	-0.194	0.000	0.000	0.000	0.000
62	B	69	ALA	0	0.008	0.013	10.552	-1.477	-1.477	0.000	0.000	0.000	0.000
63	B	70	ARG	1	0.839	0.893	5.406	-27.879	-27.879	0.000	0.000	0.000	0.000
64	B	71	ASP	-1	-0.816	-0.883	9.851	23.588	23.588	0.000	0.000	0.000	0.000
65	B	72	GLY	0	0.044	0.036	12.472	-1.189	-1.189	0.000	0.000	0.000	0.000
66	B	73	LYS	1	0.862	0.926	11.719	-20.521	-20.521	0.000	0.000	0.000	0.000
67	B	74	TYR	0	-0.010	-0.025	12.390	1.593	1.593	0.000	0.000	0.000	0.000
68	B	75	ASP	-1	-0.824	-0.914	12.261	18.759	18.759	0.000	0.000	0.000	0.000
69	B	76	TYR	0	-0.051	-0.028	2.122	-10.610	-10.278	5.101	-2.893	-2.540	0.026
70	B	77	GLU	-1	-0.760	-0.830	3.733	45.478	45.780	0.005	-0.137	-0.170	-0.001
71	B	78	LEU	0	0.104	0.045	7.793	-1.900	-1.900	0.000	0.000	0.000	0.000
72	B	79	SER	0	-0.010	-0.025	11.273	-1.220	-1.220	0.000	0.000	0.000	0.000
73	B	80	ARG	1	0.881	0.926	9.432	-21.980	-21.980	0.000	0.000	0.000	0.000
74	B	81	MET	0	-0.026	-0.001	10.513	-0.174	-0.174	0.000	0.000	0.000	0.000
75	B	82	VAL	0	0.055	0.026	13.238	-1.106	-1.106	0.000	0.000	0.000	0.000
76	B	83	ARG	1	0.880	0.939	15.477	-16.493	-16.493	0.000	0.000	0.000	0.000
77	B	84	LEU	0	0.013	0.015	13.502	-0.564	-0.564	0.000	0.000	0.000	0.000
78	B	85	ALA	0	0.021	0.007	17.188	-0.621	-0.621	0.000	0.000	0.000	0.000
79	B	86	HIS	0	-0.020	-0.003	19.221	-0.327	-0.327	0.000	0.000	0.000	0.000
80	B	87	GLU	-1	-0.901	-0.951	18.870	13.928	13.928	0.000	0.000	0.000	0.000
81	B	88	HIS	1	0.782	0.880	19.199	-13.955	-13.955	0.000	0.000	0.000	0.000
82	B	89	GLY	0	0.014	0.011	23.165	-0.195	-0.195	0.000	0.000	0.000	0.000
83	B	90	ILE	0	-0.050	-0.010	20.185	-0.107	-0.107	0.000	0.000	0.000	0.000
84	B	91	LEU	0	-0.030	-0.018	19.792	0.110	0.110	0.000	0.000	0.000	0.000
85	B	92	THR	0	0.021	-0.021	22.920	-0.127	-0.127	0.000	0.000	0.000	0.000
86	B	93	TYR	0	0.050	0.006	25.833	0.267	0.267	0.000	0.000	0.000	0.000
87	B	94	ASN	0	0.037	0.015	27.929	0.111	0.111	0.000	0.000	0.000	0.000
88	B	95	ASP	-1	-0.791	-0.858	24.601	11.228	11.228	0.000	0.000	0.000	0.000
89	B	96	ILE	0	-0.001	-0.006	22.655	0.317	0.317	0.000	0.000	0.000	0.000
90	B	97	TYR	0	-0.006	-0.006	25.141	-0.054	-0.054	0.000	0.000	0.000	0.000
91	B	98	GLU	-1	-0.854	-0.912	26.672	10.846	10.846	0.000	0.000	0.000	0.000
92	B	99	LEU	0	-0.039	-0.013	21.575	0.095	0.095	0.000	0.000	0.000	0.000
93	B	100	LEU	0	-0.017	-0.017	24.838	0.077	0.077	0.000	0.000	0.000	0.000
94	B	101	LYS	1	0.806	0.879	27.054	-9.381	-9.381	0.000	0.000	0.000	0.000
95	B	102	PHE	0	0.016	0.010	24.073	-0.136	-0.136	0.000	0.000	0.000	0.000
96	B	103	ALA	0	-0.005	-0.012	24.906	-0.004	-0.004	0.000	0.000	0.000	0.000
97	B	104	ASP	-1	-0.898	-0.927	26.646	9.225	9.225	0.000	0.000	0.000	0.000
98	B	105	ASP	-1	-0.846	-0.901	30.219	8.945	8.945	0.000	0.000	0.000	0.000
99	B	106	VAL	0	-0.030	-0.005	26.187	-0.205	-0.205	0.000	0.000	0.000	0.000
100	B	107	LYS	1	0.810	0.878	29.374	-9.386	-9.386	0.000	0.000	0.000	0.000
101	B	108	SER	0	0.015	0.024	29.724	-0.271	-0.271	0.000	0.000	0.000	0.000
102	B	109	TYR	0	-0.129	-0.102	24.481	0.366	0.366	0.000	0.000	0.000	0.000
103	B	110	LEU	0	-0.035	-0.017	21.068	-0.265	-0.265	0.000	0.000	0.000	0.000
104	B	111	GLU	-1	-0.790	-0.895	20.979	14.670	14.670	0.000	0.000	0.000	0.000
105	B	112	ASP	-1	-0.801	-0.891	25.026	10.920	10.920	0.000	0.000	0.000	0.000
106	B	113	LYS	1	0.867	0.936	27.375	-10.975	-10.975	0.000	0.000	0.000	0.000
107	B	114	GLY	0	0.002	0.009	27.059	-0.233	-0.233	0.000	0.000	0.000	0.000
108	B	115	ILE	0	-0.060	-0.040	22.852	0.340	0.340	0.000	0.000	0.000	0.000
109	B	116	ARG	1	0.803	0.879	27.482	-10.101	-10.101	0.000	0.000	0.000	0.000
110	B	117	ARG	1	0.846	0.888	30.428	-9.877	-9.877	0.000	0.000	0.000	0.000
111	B	118	GLU	-1	-0.825	-0.879	32.873	9.075	9.075	0.000	0.000	0.000	0.000
112	B	119	SER	0	0.020	0.006	35.733	0.109	0.109	0.000	0.000	0.000	0.000
113	B	120	THR	0	-0.009	-0.016	36.850	-0.103	-0.103	0.000	0.000	0.000	0.000
114	B	121	ASN	0	-0.035	-0.027	39.702	-0.030	-0.030	0.000	0.000	0.000	0.000
115	B	122	GLU	-1	-0.923	-0.949	38.877	8.033	8.033	0.000	0.000	0.000	0.000
116	B	123	GLU	-1	-0.899	-0.963	41.149	7.237	7.237	0.000	0.000	0.000	0.000
117	B	124	LEU	0	-0.038	-0.015	36.572	0.001	0.001	0.000	0.000	0.000	0.000
118	B	125	TYR	0	-0.051	-0.049	40.512	-0.039	-0.039	0.000	0.000	0.000	0.000
119	B	126	GLY	0	0.067	0.046	43.665	-0.062	-0.062	0.000	0.000	0.000	0.000
120	B	127	PHE	0	-0.067	-0.018	39.178	0.012	0.012	0.000	0.000	0.000	0.000
121	B	128	ASN	0	-0.019	-0.015	40.261	0.101	0.101	0.000	0.000	0.000	0.000
122	B	129	ILE	0	0.015	0.015	35.450	0.246	0.246	0.000	0.000	0.000	0.000
123	B	130	TYR	0	-0.039	-0.011	34.767	-0.176	-0.176	0.000	0.000	0.000	0.000
124	B	131	GLU	-1	-0.912	-0.949	31.835	9.792	9.792	0.000	0.000	0.000	0.000
125	B	132	ASP	-1	-0.820	-0.873	27.914	10.673	10.673	0.000	0.000	0.000	0.000
126	B	133	VAL	0	-0.001	-0.008	27.850	0.461	0.461	0.000	0.000	0.000	0.000
127	B	134	TYR	0	-0.016	-0.015	22.182	0.276	0.276	0.000	0.000	0.000	0.000
128	B	135	PRO	0	-0.020	0.012	24.602	0.035	0.035	0.000	0.000	0.000	0.000
129	B	136	VAL	0	-0.025	-0.035	20.241	0.804	0.804	0.000	0.000	0.000	0.000
130	B	137	ALA	0	-0.006	0.007	21.502	-0.678	-0.678	0.000	0.000	0.000	0.000
131	B	138	LYS	1	0.838	0.911	20.212	-13.136	-13.136	0.000	0.000	0.000	0.000
132	B	139	LYS	1	0.845	0.915	20.934	-13.432	-13.432	0.000	0.000	0.000	0.000
133	B	140	GLU	-1	-0.867	-0.943	20.946	13.753	13.753	0.000	0.000	0.000	0.000
134	B	141	LEU	0	0.010	0.017	19.349	-0.472	-0.472	0.000	0.000	0.000	0.000
135	B	142	PRO	0	0.024	0.006	22.859	0.117	0.117	0.000	0.000	0.000	0.000
136	B	143	SER	0	-0.010	-0.002	21.309	-0.464	-0.464	0.000	0.000	0.000	0.000
137	B	144	GLY	0	0.035	0.035	21.404	0.174	0.174	0.000	0.000	0.000	0.000
138	B	145	GLU	-1	-0.847	-0.906	16.393	16.733	16.733	0.000	0.000	0.000	0.000
139	B	146	PHE	0	0.005	0.009	17.569	-0.691	-0.691	0.000	0.000	0.000	0.000
140	B	147	ILE	0	-0.016	-0.013	16.314	1.458	1.458	0.000	0.000	0.000	0.000
141	B	148	GLY	0	0.016	0.004	16.279	-1.085	-1.085	0.000	0.000	0.000	0.000
142	B	149	ILE	0	-0.033	-0.015	16.504	1.140	1.140	0.000	0.000	0.000	0.000
143	B	150	VAL	0	0.023	0.017	15.873	-0.773	-0.773	0.000	0.000	0.000	0.000
144	B	151	LEU	0	0.029	0.026	18.260	0.698	0.698	0.000	0.000	0.000	0.000
145	B	152	LYS	1	0.855	0.913	12.908	-22.655	-22.655	0.000	0.000	0.000	0.000
146	B	153	HIS	0	0.090	0.028	19.343	-0.482	-0.482	0.000	0.000	0.000	0.000
147	B	154	LYS	1	0.895	0.967	18.475	-15.421	-15.421	0.000	0.000	0.000	0.000
148	B	155	GLN	0	0.043	0.021	14.737	-0.935	-0.935	0.000	0.000	0.000	0.000
149	B	156	ARG	1	0.870	0.913	17.412	-16.971	-16.971	0.000	0.000	0.000	0.000
150	B	157	ALA	0	0.006	0.013	22.195	-0.400	-0.400	0.000	0.000	0.000	0.000
151	B	158	VAL	0	0.056	0.029	24.276	0.207	0.207	0.000	0.000	0.000	0.000
152	B	159	GLY	0	0.027	0.029	25.530	0.175	0.175	0.000	0.000	0.000	0.000
153	B	160	TYR	0	0.026	0.011	22.361	0.257	0.257	0.000	0.000	0.000	0.000
154	B	161	GLN	0	-0.018	-0.019	15.297	-0.214	-0.214	0.000	0.000	0.000	0.000
155	B	162	SER	0	-0.009	-0.025	18.388	0.627	0.627	0.000	0.000	0.000	0.000
156	B	163	MET	0	-0.087	-0.022	12.781	1.314	1.314	0.000	0.000	0.000	0.000
157	B	164	VAL	0	0.037	0.024	13.681	-0.472	-0.472	0.000	0.000	0.000	0.000
158	B	165	TYR	0	-0.042	-0.049	9.860	1.720	1.720	0.000	0.000	0.000	0.000
159	B	166	VAL	0	0.014	0.022	10.638	-1.856	-1.856	0.000	0.000	0.000	0.000
160	B	167	CYS	0	-0.052	-0.031	11.896	2.400	2.400	0.000	0.000	0.000	0.000
161	B	168	ILE	0	0.045	0.031	11.077	-1.355	-1.355	0.000	0.000	0.000	0.000
162	B	169	PRO	0	0.048	0.036	14.081	1.288	1.288	0.000	0.000	0.000	0.000
163	B	170	LEU	0	-0.012	-0.038	13.021	0.278	0.278	0.000	0.000	0.000	0.000
164	B	171	THR	0	-0.031	-0.022	16.375	-0.236	-0.236	0.000	0.000	0.000	0.000
165	B	172	ASN	0	-0.057	-0.025	17.003	-0.912	-0.912	0.000	0.000	0.000	0.000
166	B	173	VAL	0	-0.047	-0.022	12.656	0.707	0.707	0.000	0.000	0.000	0.000
167	B	174	GLU	-1	-0.916	-0.928	14.967	13.962	13.962	0.000	0.000	0.000	0.000
168	B	175	PRO	0	-0.036	-0.042	14.431	1.105	1.105	0.000	0.000	0.000	0.000
169	B	176	SER	0	0.096	0.037	16.420	0.910	0.910	0.000	0.000	0.000	0.000
170	B	177	LEU	0	-0.003	-0.022	14.206	0.179	0.179	0.000	0.000	0.000	0.000
171	B	178	ALA	0	0.000	0.015	18.243	-0.132	-0.132	0.000	0.000	0.000	0.000
172	B	179	GLY	0	0.014	0.010	21.889	-0.182	-0.182	0.000	0.000	0.000	0.000
173	B	180	ARG	1	0.754	0.867	16.204	-17.234	-17.234	0.000	0.000	0.000	0.000
174	B	181	VAL	0	0.011	0.014	18.268	0.531	0.531	0.000	0.000	0.000	0.000
175	B	182	ALA	0	0.044	0.023	13.461	-0.153	-0.153	0.000	0.000	0.000	0.000
176	B	183	ARG	1	0.912	0.935	14.935	-17.088	-17.088	0.000	0.000	0.000	0.000
177	B	184	ARG	1	0.946	0.951	13.601	-15.476	-15.476	0.000	0.000	0.000	0.000
178	B	185	ASN	0	0.021	0.014	9.608	1.423	1.423	0.000	0.000	0.000	0.000
179	B	186	GLU	-1	-0.715	-0.794	10.101	19.514	19.514	0.000	0.000	0.000	0.000
180	B	187	VAL	0	0.001	-0.011	6.929	3.302	3.302	0.000	0.000	0.000	0.000
181	B	188	VAL	0	-0.004	0.022	9.233	-1.946	-1.946	0.000	0.000	0.000	0.000
182	B	189	LYS	1	0.834	0.902	9.954	-14.525	-14.525	0.000	0.000	0.000	0.000
183	B	190	TYR	0	-0.007	-0.033	11.834	-0.240	-0.240	0.000	0.000	0.000	0.000
184	B	191	GLU	-1	-0.762	-0.872	13.526	15.547	15.547	0.000	0.000	0.000	0.000
185	B	192	VAL	0	-0.015	-0.008	13.095	-0.169	-0.169	0.000	0.000	0.000	0.000
186	B	193	PRO	0	0.035	0.028	16.243	-0.680	-0.680	0.000	0.000	0.000	0.000
187	B	194	VAL	0	0.049	-0.002	18.722	0.589	0.589	0.000	0.000	0.000	0.000
188	B	195	ASP	-1	-0.871	-0.934	20.529	13.245	13.245	0.000	0.000	0.000	0.000
189	B	196	LEU	0	0.042	0.024	14.539	0.248	0.248	0.000	0.000	0.000	0.000
190	B	197	MET	0	-0.044	-0.015	15.271	0.947	0.947	0.000	0.000	0.000	0.000
191	B	198	LYS	1	0.842	0.911	17.259	-11.359	-11.359	0.000	0.000	0.000	0.000
192	B	199	GLU	-1	-0.719	-0.860	20.152	12.786	12.786	0.000	0.000	0.000	0.000
193	B	200	LEU	0	-0.019	-0.002	12.903	0.351	0.351	0.000	0.000	0.000	0.000
194	B	201	LEU	0	-0.015	-0.005	16.509	0.329	0.329	0.000	0.000	0.000	0.000
195	B	202	LYS	1	0.874	0.926	18.104	-12.389	-12.389	0.000	0.000	0.000	0.000
196	B	203	ALA	0	0.023	0.014	17.470	-0.379	-0.379	0.000	0.000	0.000	0.000
197	B	204	PHE	0	-0.003	-0.029	12.209	-0.223	-0.223	0.000	0.000	0.000	0.000
198	B	205	ILE	0	-0.056	-0.018	18.153	-0.353	-0.353	0.000	0.000	0.000	0.000
199	B	206	ILE	0	0.056	0.023	21.731	-0.498	-0.498	0.000	0.000	0.000	0.000
200	B	207	ALA	0	-0.032	-0.002	19.026	-0.239	-0.239	0.000	0.000	0.000	0.000
201	B	208	SER	0	0.030	-0.009	20.976	-0.157	-0.157	0.000	0.000	0.000	0.000
202	B	209	GLU	-1	-0.791	-0.849	22.247	11.152	11.152	0.000	0.000	0.000	0.000
203	B	210	THR	0	0.010	0.003	19.951	-0.095	-0.095	0.000	0.000	0.000	0.000
204	B	211	HIS	1	0.808	0.896	15.972	-17.100	-17.100	0.000	0.000	0.000	0.000
205	B	212	LYS	1	0.893	0.970	19.380	-10.763	-10.763	0.000	0.000	0.000	0.000
206	B	213	ASN	0	0.042	0.007	22.230	-0.181	-0.181	0.000	0.000	0.000	0.000
207	B	214	ASP	-1	-0.789	-0.833	17.597	16.151	16.151	0.000	0.000	0.000	0.000
208	B	215	ILE	0	-0.028	-0.014	15.772	0.060	0.060	0.000	0.000	0.000	0.000
209	B	216	VAL	0	0.024	0.015	19.462	-0.301	-0.301	0.000	0.000	0.000	0.000
210	B	217	LYS	1	0.888	0.947	21.557	-12.760	-12.760	0.000	0.000	0.000	0.000
211	B	218	PHE	0	-0.027	-0.021	16.487	-0.063	-0.063	0.000	0.000	0.000	0.000
212	B	219	LEU	0	0.032	0.012	19.864	-0.256	-0.256	0.000	0.000	0.000	0.000
213	B	220	ARG	1	0.954	0.968	21.933	-10.893	-10.893	0.000	0.000	0.000	0.000
214	B	221	SER	0	-0.046	-0.026	21.804	-0.398	-0.398	0.000	0.000	0.000	0.000
215	B	222	ILE	0	-0.036	0.006	18.808	0.107	0.107	0.000	0.000	0.000	0.000
216	B	223	ILE	0	-0.036	-0.007	22.853	-0.712	-0.712	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:8:GLU)