FMO DATABASE

FMODB ID: 82Z3Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2551038.310939
FMO2-HF: Nuclear repulsion	2465169.820049
FMO2-HF: Total energy	-85868.49089
FMO2-MP2: Total energy	-86122.989637

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.
-233.297	-223.558	1.564	-4.759	-6.539	0.036

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 : -0.975 / q_NPA : -0.994

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	-0.046	-0.019	3.845	-4.603	-3.095	-0.016	-0.767	-0.724	0.003
4	B	11	VAL	0	0.029	0.015	6.484	-0.895	-0.895	0.000	0.000	0.000	0.000
5	B	12	SER	0	-0.037	-0.018	9.335	-0.899	-0.899	0.000	0.000	0.000	0.000
6	B	13	PHE	0	0.043	0.015	12.815	-0.104	-0.104	0.000	0.000	0.000	0.000
7	B	14	GLU	-1	-0.810	-0.899	15.217	17.058	17.058	0.000	0.000	0.000	0.000
8	B	15	ASN	0	-0.009	-0.009	18.586	-0.097	-0.097	0.000	0.000	0.000	0.000
9	B	16	GLY	0	0.041	0.017	21.909	-0.226	-0.226	0.000	0.000	0.000	0.000
10	B	17	LYS	1	0.920	0.974	19.371	-12.956	-12.956	0.000	0.000	0.000	0.000
11	B	18	ILE	0	0.011	0.014	13.942	0.389	0.389	0.000	0.000	0.000	0.000
12	B	19	VAL	0	0.000	0.020	12.805	0.292	0.292	0.000	0.000	0.000	0.000
13	B	20	VAL	0	-0.015	-0.020	8.957	0.997	0.997	0.000	0.000	0.000	0.000
14	B	21	ARG	1	0.812	0.890	8.765	-21.003	-21.003	0.000	0.000	0.000	0.000
15	B	22	LEU	0	0.041	0.009	5.377	3.645	3.645	0.000	0.000	0.000	0.000
16	B	23	PRO	0	0.007	0.013	2.986	-6.468	-5.435	0.134	-0.369	-0.798	0.002
17	B	24	ILE	0	0.068	0.028	5.881	3.022	3.022	0.000	0.000	0.000	0.000
18	B	25	THR	0	-0.087	-0.036	7.568	-2.572	-2.572	0.000	0.000	0.000	0.000
19	B	26	ARG	1	0.904	0.951	4.525	-47.415	-47.273	-0.001	-0.011	-0.129	0.000
20	B	27	PRO	0	0.013	0.022	4.192	11.392	11.544	0.000	-0.014	-0.137	0.000
21	B	28	THR	0	0.023	0.005	2.881	-13.429	-10.534	0.295	-1.649	-1.541	0.016
22	B	29	SER	0	-0.012	-0.025	5.608	-3.457	-3.465	-0.001	0.001	0.008	0.000
23	B	30	LYS	1	0.937	0.985	3.030	-67.576	-66.136	0.119	-0.636	-0.922	0.006
24	B	31	ILE	0	0.050	0.038	2.342	-6.979	-5.374	0.953	-1.008	-1.549	0.007
25	B	32	ALA	0	0.008	0.008	5.234	3.341	3.487	-0.001	-0.001	-0.144	0.000
26	B	33	VAL	0	0.024	0.026	7.814	-2.064	-2.064	0.000	0.000	0.000	0.000
27	B	34	LYS	1	0.874	0.934	10.876	-24.652	-24.652	0.000	0.000	0.000	0.000
28	B	35	LYS	1	0.981	0.986	14.107	-14.130	-14.130	0.000	0.000	0.000	0.000
29	B	36	ILE	0	-0.062	-0.033	17.679	0.138	0.138	0.000	0.000	0.000	0.000
30	B	37	GLU	-1	-0.890	-0.949	20.050	12.813	12.813	0.000	0.000	0.000	0.000
31	B	38	ASN	0	0.018	-0.004	23.445	0.089	0.089	0.000	0.000	0.000	0.000
32	B	39	GLY	0	0.004	0.016	23.015	-0.156	-0.156	0.000	0.000	0.000	0.000
33	B	40	VAL	0	0.002	0.009	20.848	0.927	0.927	0.000	0.000	0.000	0.000
34	B	41	GLY	0	0.027	0.006	16.917	0.049	0.049	0.000	0.000	0.000	0.000
35	B	42	ILE	0	-0.016	0.002	16.740	1.032	1.032	0.000	0.000	0.000	0.000
36	B	43	PRO	0	-0.028	-0.010	13.167	1.165	1.165	0.000	0.000	0.000	0.000
37	B	44	VAL	0	0.029	0.018	13.184	-1.474	-1.474	0.000	0.000	0.000	0.000
38	B	45	SER	0	-0.045	-0.022	12.542	1.546	1.546	0.000	0.000	0.000	0.000
39	B	46	THR	0	0.053	-0.004	10.995	-1.703	-1.703	0.000	0.000	0.000	0.000
40	B	47	ARG	1	0.888	0.957	12.768	-21.261	-21.261	0.000	0.000	0.000	0.000
41	B	48	LYS	1	0.942	0.976	15.362	-19.208	-19.208	0.000	0.000	0.000	0.000
42	B	49	LYS	1	1.008	0.999	18.187	-15.350	-15.350	0.000	0.000	0.000	0.000
43	B	50	SER	0	0.030	0.014	18.655	0.806	0.806	0.000	0.000	0.000	0.000
44	B	51	PHE	0	-0.052	-0.014	14.554	0.242	0.242	0.000	0.000	0.000	0.000
45	B	52	PRO	0	-0.009	0.002	20.629	-0.412	-0.412	0.000	0.000	0.000	0.000
46	B	53	SER	0	0.001	-0.035	23.488	0.510	0.510	0.000	0.000	0.000	0.000
47	B	54	ASP	-1	-0.861	-0.907	26.209	10.849	10.849	0.000	0.000	0.000	0.000
48	B	55	GLU	-1	-0.865	-0.932	25.451	11.329	11.329	0.000	0.000	0.000	0.000
49	B	56	ASN	0	0.004	-0.014	25.200	0.478	0.478	0.000	0.000	0.000	0.000
50	B	57	LEU	0	-0.039	-0.018	19.240	0.642	0.642	0.000	0.000	0.000	0.000
51	B	58	ARG	1	0.952	0.968	20.466	-10.772	-10.772	0.000	0.000	0.000	0.000
52	B	59	ASP	-1	-0.872	-0.913	21.142	13.723	13.723	0.000	0.000	0.000	0.000
53	B	60	TYR	0	-0.075	-0.038	16.244	0.653	0.653	0.000	0.000	0.000	0.000
54	B	61	TYR	0	0.053	0.029	14.913	0.000	0.000	0.000	0.000	0.000	0.000
55	B	62	ILE	0	-0.036	-0.018	8.466	1.659	1.659	0.000	0.000	0.000	0.000
56	B	63	ALA	0	-0.022	-0.021	10.268	-1.514	-1.514	0.000	0.000	0.000	0.000
57	B	64	TRP	0	-0.014	-0.025	5.917	2.714	2.714	0.000	0.000	0.000	0.000
58	B	65	GLN	0	-0.028	-0.019	8.259	-3.231	-3.231	0.000	0.000	0.000	0.000
59	B	66	ILE	0	-0.039	0.001	8.191	2.573	2.573	0.000	0.000	0.000	0.000
60	B	67	SER	0	-0.015	-0.021	8.118	-2.288	-2.288	0.000	0.000	0.000	0.000
61	B	68	TYR	0	-0.049	-0.060	9.941	0.065	0.065	0.000	0.000	0.000	0.000
62	B	69	ALA	0	0.005	-0.006	10.877	-1.278	-1.278	0.000	0.000	0.000	0.000
63	B	70	ARG	1	0.937	0.968	5.426	-28.133	-28.133	0.000	0.000	0.000	0.000
64	B	71	ASP	-1	-0.896	-0.938	9.942	21.432	21.432	0.000	0.000	0.000	0.000
65	B	72	GLY	0	0.012	0.012	12.625	-1.097	-1.097	0.000	0.000	0.000	0.000
66	B	73	LYS	1	0.917	0.960	11.898	-18.155	-18.155	0.000	0.000	0.000	0.000
67	B	74	TYR	0	0.031	0.008	12.181	1.315	1.315	0.000	0.000	0.000	0.000
68	B	75	ASP	-1	-0.881	-0.954	11.757	17.635	17.635	0.000	0.000	0.000	0.000
69	B	76	TYR	0	-0.037	-0.026	2.780	0.520	1.309	0.083	-0.301	-0.571	0.002
70	B	77	GLU	-1	-0.806	-0.906	5.147	41.192	41.229	-0.001	-0.004	-0.032	0.000
71	B	78	LEU	0	0.091	0.046	7.904	-1.619	-1.619	0.000	0.000	0.000	0.000
72	B	79	SER	0	0.003	-0.001	11.425	-1.114	-1.114	0.000	0.000	0.000	0.000
73	B	80	ARG	1	0.916	0.966	8.816	-20.836	-20.836	0.000	0.000	0.000	0.000
74	B	81	MET	0	-0.028	-0.011	11.040	-0.237	-0.237	0.000	0.000	0.000	0.000
75	B	82	VAL	0	0.037	0.019	13.223	-1.017	-1.017	0.000	0.000	0.000	0.000
76	B	83	ARG	1	0.906	0.953	14.984	-15.642	-15.642	0.000	0.000	0.000	0.000
77	B	84	LEU	0	0.005	0.015	13.068	-0.544	-0.544	0.000	0.000	0.000	0.000
78	B	85	ALA	0	0.042	-0.001	16.888	-0.642	-0.642	0.000	0.000	0.000	0.000
79	B	86	HIS	0	-0.037	-0.011	19.076	-0.300	-0.300	0.000	0.000	0.000	0.000
80	B	87	GLU	-1	-0.940	-0.960	19.089	13.138	13.138	0.000	0.000	0.000	0.000
81	B	88	HIS	1	0.796	0.898	19.250	-13.455	-13.455	0.000	0.000	0.000	0.000
82	B	89	GLY	0	0.005	0.013	22.737	-0.176	-0.176	0.000	0.000	0.000	0.000
83	B	90	ILE	0	-0.050	-0.010	19.738	-0.119	-0.119	0.000	0.000	0.000	0.000
84	B	91	LEU	0	-0.041	-0.025	19.892	0.020	0.020	0.000	0.000	0.000	0.000
85	B	92	THR	0	0.067	0.035	23.062	-0.167	-0.167	0.000	0.000	0.000	0.000
86	B	93	TYR	0	0.053	-0.001	25.899	0.277	0.277	0.000	0.000	0.000	0.000
87	B	94	ASN	0	-0.001	-0.005	27.814	0.042	0.042	0.000	0.000	0.000	0.000
88	B	95	ASP	-1	-0.769	-0.890	24.864	11.072	11.072	0.000	0.000	0.000	0.000
89	B	96	ILE	0	-0.021	-0.008	22.390	0.225	0.225	0.000	0.000	0.000	0.000
90	B	97	TYR	0	-0.006	-0.009	25.415	-0.036	-0.036	0.000	0.000	0.000	0.000
91	B	98	GLU	-1	-0.899	-0.943	27.713	10.220	10.220	0.000	0.000	0.000	0.000
92	B	99	LEU	0	-0.038	-0.018	22.221	0.079	0.079	0.000	0.000	0.000	0.000
93	B	100	LEU	0	-0.030	-0.025	24.860	0.104	0.104	0.000	0.000	0.000	0.000
94	B	101	LYS	1	0.956	0.993	27.396	-9.087	-9.087	0.000	0.000	0.000	0.000
95	B	102	PHE	0	-0.017	-0.020	25.287	-0.084	-0.084	0.000	0.000	0.000	0.000
96	B	103	ALA	0	0.020	-0.004	25.622	-0.060	-0.060	0.000	0.000	0.000	0.000
97	B	104	ASP	-1	-0.989	-0.993	27.523	9.033	9.033	0.000	0.000	0.000	0.000
98	B	105	ASP	-1	-0.969	-0.991	30.895	8.861	8.861	0.000	0.000	0.000	0.000
99	B	106	VAL	0	-0.045	-0.003	27.286	-0.080	-0.080	0.000	0.000	0.000	0.000
100	B	107	LYS	1	0.900	0.939	30.339	-8.814	-8.814	0.000	0.000	0.000	0.000
101	B	108	SER	0	0.012	0.025	30.896	-0.255	-0.255	0.000	0.000	0.000	0.000
102	B	109	TYR	0	-0.053	-0.037	25.706	0.334	0.334	0.000	0.000	0.000	0.000
103	B	110	LEU	0	-0.043	-0.027	22.180	-0.247	-0.247	0.000	0.000	0.000	0.000
104	B	111	GLU	-1	-0.903	-0.987	22.276	13.615	13.615	0.000	0.000	0.000	0.000
105	B	112	ASP	-1	-0.822	-0.884	25.844	10.426	10.426	0.000	0.000	0.000	0.000
106	B	113	LYS	1	0.848	0.929	28.272	-10.666	-10.666	0.000	0.000	0.000	0.000
107	B	114	GLY	0	0.031	0.024	27.985	-0.246	-0.246	0.000	0.000	0.000	0.000
108	B	115	ILE	0	-0.087	-0.051	24.623	0.238	0.238	0.000	0.000	0.000	0.000
109	B	116	ARG	1	0.846	0.925	29.121	-9.830	-9.830	0.000	0.000	0.000	0.000
110	B	117	ARG	1	0.841	0.889	31.695	-9.669	-9.669	0.000	0.000	0.000	0.000
111	B	118	GLU	-1	-0.856	-0.917	34.464	8.847	8.847	0.000	0.000	0.000	0.000
112	B	119	SER	0	0.015	0.001	37.121	0.068	0.068	0.000	0.000	0.000	0.000
113	B	120	THR	0	-0.002	-0.020	37.945	-0.035	-0.035	0.000	0.000	0.000	0.000
114	B	121	ASN	0	-0.036	-0.027	40.967	-0.089	-0.089	0.000	0.000	0.000	0.000
115	B	122	GLU	-1	-0.932	-0.956	39.233	8.094	8.094	0.000	0.000	0.000	0.000
116	B	123	GLU	-1	-0.943	-0.981	42.027	7.119	7.119	0.000	0.000	0.000	0.000
117	B	124	LEU	0	-0.026	-0.017	37.280	0.017	0.017	0.000	0.000	0.000	0.000
118	B	125	TYR	0	-0.054	-0.044	41.316	-0.056	-0.056	0.000	0.000	0.000	0.000
119	B	126	GLY	0	0.043	0.024	44.134	-0.028	-0.028	0.000	0.000	0.000	0.000
120	B	127	PHE	0	-0.057	-0.003	39.955	-0.001	-0.001	0.000	0.000	0.000	0.000
121	B	128	ASN	0	0.025	0.007	41.649	0.028	0.028	0.000	0.000	0.000	0.000
122	B	129	ILE	0	0.026	0.025	36.314	0.235	0.235	0.000	0.000	0.000	0.000
123	B	130	TYR	0	-0.059	-0.010	36.009	-0.200	-0.200	0.000	0.000	0.000	0.000
124	B	131	GLU	-1	-0.905	-0.949	33.218	9.465	9.465	0.000	0.000	0.000	0.000
125	B	132	ASP	-1	-0.819	-0.871	29.416	10.408	10.408	0.000	0.000	0.000	0.000
126	B	133	VAL	0	-0.015	-0.013	29.554	0.375	0.375	0.000	0.000	0.000	0.000
127	B	134	TYR	0	-0.010	-0.020	23.743	0.255	0.255	0.000	0.000	0.000	0.000
128	B	135	PRO	0	-0.033	0.009	25.557	0.033	0.033	0.000	0.000	0.000	0.000
129	B	136	VAL	0	-0.008	-0.028	21.500	0.725	0.725	0.000	0.000	0.000	0.000
130	B	137	ALA	0	-0.015	0.003	22.548	-0.553	-0.553	0.000	0.000	0.000	0.000
131	B	138	LYS	1	0.926	0.949	20.778	-13.370	-13.370	0.000	0.000	0.000	0.000
132	B	139	LYS	1	0.866	0.920	21.902	-13.064	-13.064	0.000	0.000	0.000	0.000
133	B	140	GLU	-1	-0.911	-0.956	21.778	13.532	13.532	0.000	0.000	0.000	0.000
134	B	141	LEU	0	-0.011	-0.002	19.935	-0.477	-0.477	0.000	0.000	0.000	0.000
135	B	142	PRO	0	0.046	0.015	23.416	0.093	0.093	0.000	0.000	0.000	0.000
136	B	143	SER	0	-0.038	-0.016	21.549	-0.392	-0.392	0.000	0.000	0.000	0.000
137	B	144	GLY	0	0.049	0.039	21.572	0.341	0.341	0.000	0.000	0.000	0.000
138	B	145	GLU	-1	-0.841	-0.877	16.678	16.480	16.480	0.000	0.000	0.000	0.000
139	B	146	PHE	0	-0.021	0.006	17.709	-0.637	-0.637	0.000	0.000	0.000	0.000
140	B	147	ILE	0	-0.014	-0.012	17.093	1.349	1.349	0.000	0.000	0.000	0.000
141	B	148	GLY	0	-0.003	-0.005	17.043	-1.028	-1.028	0.000	0.000	0.000	0.000
142	B	149	ILE	0	-0.034	-0.016	17.283	0.952	0.952	0.000	0.000	0.000	0.000
143	B	150	VAL	0	0.012	0.003	17.198	-0.678	-0.678	0.000	0.000	0.000	0.000
144	B	151	LEU	0	0.043	0.021	19.280	0.598	0.598	0.000	0.000	0.000	0.000
145	B	152	LYS	1	0.901	0.954	14.549	-20.964	-20.964	0.000	0.000	0.000	0.000
146	B	153	HIS	0	0.098	0.037	20.823	-0.367	-0.367	0.000	0.000	0.000	0.000
147	B	154	LYS	1	0.934	0.981	18.105	-15.630	-15.630	0.000	0.000	0.000	0.000
148	B	155	GLN	0	0.030	0.018	16.289	-0.327	-0.327	0.000	0.000	0.000	0.000
149	B	156	ARG	1	0.906	0.937	18.993	-15.790	-15.790	0.000	0.000	0.000	0.000
150	B	157	ALA	0	-0.004	0.003	23.332	-0.412	-0.412	0.000	0.000	0.000	0.000
151	B	158	VAL	0	0.063	0.031	25.071	0.165	0.165	0.000	0.000	0.000	0.000
152	B	159	GLY	0	0.015	0.026	26.011	0.235	0.235	0.000	0.000	0.000	0.000
153	B	160	TYR	0	0.033	0.006	23.378	0.233	0.233	0.000	0.000	0.000	0.000
154	B	161	GLN	0	-0.030	-0.015	16.058	0.237	0.237	0.000	0.000	0.000	0.000
155	B	162	SER	0	0.032	0.029	19.291	0.243	0.243	0.000	0.000	0.000	0.000
156	B	163	MET	0	-0.098	-0.054	13.188	1.309	1.309	0.000	0.000	0.000	0.000
157	B	164	VAL	0	0.034	0.026	14.451	-0.771	-0.771	0.000	0.000	0.000	0.000
158	B	165	TYR	0	-0.035	-0.029	11.331	1.546	1.546	0.000	0.000	0.000	0.000
159	B	166	VAL	0	0.023	0.024	11.513	-1.678	-1.678	0.000	0.000	0.000	0.000
160	B	167	CYS	0	-0.066	-0.042	12.463	2.491	2.491	0.000	0.000	0.000	0.000
161	B	168	ILE	0	0.035	0.021	11.027	-1.247	-1.247	0.000	0.000	0.000	0.000
162	B	169	PRO	0	0.080	0.056	14.295	1.336	1.336	0.000	0.000	0.000	0.000
163	B	170	LEU	0	0.002	-0.026	13.225	0.446	0.446	0.000	0.000	0.000	0.000
164	B	171	THR	0	-0.018	-0.007	16.375	-0.049	-0.049	0.000	0.000	0.000	0.000
165	B	172	ASN	0	-0.054	-0.023	17.233	-0.915	-0.915	0.000	0.000	0.000	0.000
166	B	173	VAL	0	-0.062	-0.022	12.750	0.715	0.715	0.000	0.000	0.000	0.000
167	B	174	GLU	-1	-0.917	-0.921	15.200	13.779	13.779	0.000	0.000	0.000	0.000
168	B	175	PRO	0	-0.044	-0.058	14.720	1.194	1.194	0.000	0.000	0.000	0.000
169	B	176	SER	0	0.087	0.031	16.790	0.923	0.923	0.000	0.000	0.000	0.000
170	B	177	LEU	0	-0.052	-0.042	14.566	-0.081	-0.081	0.000	0.000	0.000	0.000
171	B	178	ALA	0	0.014	0.016	18.375	-0.118	-0.118	0.000	0.000	0.000	0.000
172	B	179	GLY	0	0.033	0.027	21.972	-0.170	-0.170	0.000	0.000	0.000	0.000
173	B	180	ARG	1	0.785	0.886	16.558	-17.691	-17.691	0.000	0.000	0.000	0.000
174	B	181	VAL	0	-0.010	0.008	17.583	0.591	0.591	0.000	0.000	0.000	0.000
175	B	182	ALA	0	0.023	0.007	13.121	-0.140	-0.140	0.000	0.000	0.000	0.000
176	B	183	ARG	1	0.943	0.957	15.109	-17.875	-17.875	0.000	0.000	0.000	0.000
177	B	184	ARG	1	0.955	0.948	13.271	-16.522	-16.522	0.000	0.000	0.000	0.000
178	B	185	ASN	0	-0.037	-0.022	9.043	2.285	2.285	0.000	0.000	0.000	0.000
179	B	186	GLU	-1	-0.725	-0.818	9.874	20.599	20.599	0.000	0.000	0.000	0.000
180	B	187	VAL	0	-0.006	-0.012	6.812	3.684	3.684	0.000	0.000	0.000	0.000
181	B	188	VAL	0	-0.010	0.011	9.204	-2.327	-2.327	0.000	0.000	0.000	0.000
182	B	189	LYS	1	0.941	0.961	10.130	-15.031	-15.031	0.000	0.000	0.000	0.000
183	B	190	TYR	0	-0.030	-0.080	11.924	-0.424	-0.424	0.000	0.000	0.000	0.000
184	B	191	GLU	-1	-0.873	-0.943	13.634	15.223	15.223	0.000	0.000	0.000	0.000
185	B	192	VAL	0	-0.023	-0.025	13.209	0.010	0.010	0.000	0.000	0.000	0.000
186	B	193	PRO	0	0.044	0.037	16.234	-0.722	-0.722	0.000	0.000	0.000	0.000
187	B	194	VAL	0	0.050	-0.009	19.220	0.494	0.494	0.000	0.000	0.000	0.000
188	B	195	ASP	-1	-0.866	-0.947	20.942	12.781	12.781	0.000	0.000	0.000	0.000
189	B	196	LEU	0	0.021	0.020	14.663	0.221	0.221	0.000	0.000	0.000	0.000
190	B	197	MET	0	-0.043	-0.011	15.577	0.649	0.649	0.000	0.000	0.000	0.000
191	B	198	LYS	1	0.925	0.971	17.803	-11.382	-11.382	0.000	0.000	0.000	0.000
192	B	199	GLU	-1	-0.748	-0.862	20.577	12.534	12.534	0.000	0.000	0.000	0.000
193	B	200	LEU	0	-0.021	-0.009	14.091	0.293	0.293	0.000	0.000	0.000	0.000
194	B	201	LEU	0	-0.023	-0.009	17.081	0.182	0.182	0.000	0.000	0.000	0.000
195	B	202	LYS	1	0.884	0.949	19.049	-12.162	-12.162	0.000	0.000	0.000	0.000
196	B	203	ALA	0	0.023	0.016	18.411	-0.379	-0.379	0.000	0.000	0.000	0.000
197	B	204	PHE	0	-0.019	-0.034	13.424	-0.193	-0.193	0.000	0.000	0.000	0.000
198	B	205	ILE	0	-0.033	-0.012	19.268	-0.326	-0.326	0.000	0.000	0.000	0.000
199	B	206	ILE	0	0.056	0.024	22.715	-0.406	-0.406	0.000	0.000	0.000	0.000
200	B	207	ALA	0	-0.027	-0.003	20.030	-0.247	-0.247	0.000	0.000	0.000	0.000
201	B	208	SER	0	0.018	-0.008	21.934	-0.132	-0.132	0.000	0.000	0.000	0.000
202	B	209	GLU	-1	-0.841	-0.914	23.640	10.612	10.612	0.000	0.000	0.000	0.000
203	B	210	THR	0	-0.026	-0.009	21.519	0.092	0.092	0.000	0.000	0.000	0.000
204	B	211	HIS	1	0.878	0.928	16.583	-16.315	-16.315	0.000	0.000	0.000	0.000
205	B	212	LYS	1	0.901	0.979	20.301	-10.416	-10.416	0.000	0.000	0.000	0.000
206	B	213	ASN	0	0.023	0.006	22.808	-0.184	-0.184	0.000	0.000	0.000	0.000
207	B	214	ASP	-1	-0.830	-0.870	18.251	14.716	14.716	0.000	0.000	0.000	0.000
208	B	215	ILE	0	-0.034	-0.015	16.728	0.085	0.085	0.000	0.000	0.000	0.000
209	B	216	VAL	0	0.007	0.002	19.965	-0.227	-0.227	0.000	0.000	0.000	0.000
210	B	217	LYS	1	0.923	0.966	21.585	-11.915	-11.915	0.000	0.000	0.000	0.000
211	B	218	PHE	0	-0.012	-0.018	16.184	-0.080	-0.080	0.000	0.000	0.000	0.000
212	B	219	LEU	0	0.036	0.008	20.000	-0.135	-0.135	0.000	0.000	0.000	0.000
213	B	220	ARG	1	0.954	0.967	21.967	-10.495	-10.495	0.000	0.000	0.000	0.000
214	B	221	SER	0	-0.067	-0.026	20.925	-0.254	-0.254	0.000	0.000	0.000	0.000
215	B	222	ILE	0	-0.071	-0.021	18.498	-0.054	-0.054	0.000	0.000	0.000	0.000
216	B	223	ILE	0	-0.039	0.005	22.515	-0.470	-0.470	0.000	0.000	0.000	0.000

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