FMO DATABASE

FMODB ID: N1M5Q

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2551386.467403
FMO2-HF: Nuclear repulsion	2465516.770922
FMO2-HF: Total energy	-85869.696481
FMO2-MP2: Total energy	-86124.224979

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.
-229.804	-219.494	3.358	-5.936	-7.727	0.056

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 : -0.936 / 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	B	10	SER	0	-0.009	-0.005	3.845	-4.542	-3.052	-0.015	-0.757	-0.718	0.003
4	B	11	VAL	0	-0.023	-0.006	6.530	-0.909	-0.909	0.000	0.000	0.000	0.000
5	B	12	SER	0	-0.046	-0.021	9.300	-0.744	-0.744	0.000	0.000	0.000	0.000
6	B	13	PHE	0	0.035	0.009	12.791	-0.088	-0.088	0.000	0.000	0.000	0.000
7	B	14	GLU	-1	-0.788	-0.867	15.250	16.887	16.887	0.000	0.000	0.000	0.000
8	B	15	ASN	0	-0.006	-0.010	18.632	0.114	0.114	0.000	0.000	0.000	0.000
9	B	16	GLY	0	0.052	0.024	21.890	-0.216	-0.216	0.000	0.000	0.000	0.000
10	B	17	LYS	1	0.847	0.923	19.345	-13.441	-13.441	0.000	0.000	0.000	0.000
11	B	18	ILE	0	0.001	0.007	13.951	0.380	0.380	0.000	0.000	0.000	0.000
12	B	19	VAL	0	-0.012	0.012	13.175	0.261	0.261	0.000	0.000	0.000	0.000
13	B	20	VAL	0	-0.008	-0.018	8.945	0.952	0.952	0.000	0.000	0.000	0.000
14	B	21	ARG	1	0.800	0.871	8.655	-20.881	-20.881	0.000	0.000	0.000	0.000
15	B	22	LEU	0	0.036	0.006	5.358	3.553	3.553	0.000	0.000	0.000	0.000
16	B	23	PRO	0	0.012	0.019	2.942	-5.768	-5.055	0.118	-0.178	-0.653	0.000
17	B	24	ILE	0	0.057	0.025	5.872	2.594	2.594	0.000	0.000	0.000	0.000
18	B	25	THR	0	-0.045	-0.022	8.324	-2.466	-2.466	0.000	0.000	0.000	0.000
19	B	26	ARG	1	0.819	0.915	4.822	-43.451	-43.333	-0.001	-0.003	-0.113	0.000
20	B	27	PRO	0	0.017	0.020	5.071	9.714	9.778	-0.001	0.000	-0.063	0.000
21	B	28	THR	0	0.013	0.000	2.174	-21.946	-17.766	2.055	-3.191	-3.044	0.043
22	B	29	SER	0	-0.010	-0.024	5.357	-3.600	-3.615	-0.001	0.000	0.017	0.000
23	B	30	LYS	1	0.822	0.913	3.224	-62.891	-61.568	0.059	-0.586	-0.796	0.005
24	B	31	ILE	0	0.065	0.041	2.314	-9.088	-7.662	1.095	-0.909	-1.610	0.006
25	B	32	ALA	0	0.013	0.015	5.083	2.355	2.478	-0.001	-0.002	-0.119	0.000
26	B	33	VAL	0	0.014	0.019	7.996	-2.058	-2.058	0.000	0.000	0.000	0.000
27	B	34	LYS	1	0.819	0.904	11.298	-23.272	-23.272	0.000	0.000	0.000	0.000
28	B	35	LYS	1	0.880	0.928	14.321	-14.046	-14.046	0.000	0.000	0.000	0.000
29	B	36	ILE	0	-0.043	-0.028	17.294	0.138	0.138	0.000	0.000	0.000	0.000
30	B	37	GLU	-1	-0.824	-0.908	20.118	12.767	12.767	0.000	0.000	0.000	0.000
31	B	38	ASN	0	0.010	-0.005	23.478	0.009	0.009	0.000	0.000	0.000	0.000
32	B	39	GLY	0	0.012	0.020	22.757	-0.161	-0.161	0.000	0.000	0.000	0.000
33	B	40	VAL	0	0.003	0.011	20.525	0.940	0.940	0.000	0.000	0.000	0.000
34	B	41	GLY	0	0.048	0.020	16.750	0.027	0.027	0.000	0.000	0.000	0.000
35	B	42	ILE	0	0.006	0.015	16.624	1.152	1.152	0.000	0.000	0.000	0.000
36	B	43	PRO	0	-0.019	-0.007	13.268	1.088	1.088	0.000	0.000	0.000	0.000
37	B	44	VAL	0	0.031	0.022	13.597	-1.493	-1.493	0.000	0.000	0.000	0.000
38	B	45	SER	0	-0.050	-0.022	13.180	1.556	1.556	0.000	0.000	0.000	0.000
39	B	46	THR	0	0.050	-0.007	11.931	-1.705	-1.705	0.000	0.000	0.000	0.000
40	B	47	ARG	1	0.869	0.934	13.378	-20.358	-20.358	0.000	0.000	0.000	0.000
41	B	48	LYS	1	0.930	0.968	16.065	-18.738	-18.738	0.000	0.000	0.000	0.000
42	B	49	LYS	1	1.013	1.003	19.130	-15.365	-15.365	0.000	0.000	0.000	0.000
43	B	50	SER	0	0.032	0.016	19.624	0.830	0.830	0.000	0.000	0.000	0.000
44	B	51	PHE	0	-0.038	-0.009	15.190	0.234	0.234	0.000	0.000	0.000	0.000
45	B	52	PRO	0	-0.023	-0.004	21.249	-0.425	-0.425	0.000	0.000	0.000	0.000
46	B	53	SER	0	0.013	-0.033	23.775	0.486	0.486	0.000	0.000	0.000	0.000
47	B	54	ASP	-1	-0.875	-0.914	26.390	10.937	10.937	0.000	0.000	0.000	0.000
48	B	55	GLU	-1	-0.839	-0.913	25.363	11.360	11.360	0.000	0.000	0.000	0.000
49	B	56	ASN	0	0.005	-0.014	25.809	0.425	0.425	0.000	0.000	0.000	0.000
50	B	57	LEU	0	-0.021	-0.009	19.192	0.621	0.621	0.000	0.000	0.000	0.000
51	B	58	ARG	1	0.933	0.957	20.631	-10.827	-10.827	0.000	0.000	0.000	0.000
52	B	59	ASP	-1	-0.850	-0.916	21.427	13.851	13.851	0.000	0.000	0.000	0.000
53	B	60	TYR	0	-0.074	-0.038	16.796	1.003	1.003	0.000	0.000	0.000	0.000
54	B	61	TYR	0	0.018	0.015	15.027	-0.022	-0.022	0.000	0.000	0.000	0.000
55	B	62	ILE	0	-0.028	-0.015	8.398	1.614	1.614	0.000	0.000	0.000	0.000
56	B	63	ALA	0	-0.005	-0.018	10.326	-1.479	-1.479	0.000	0.000	0.000	0.000
57	B	64	TRP	0	0.011	-0.013	5.562	2.590	2.590	0.000	0.000	0.000	0.000
58	B	65	GLN	0	0.000	-0.002	7.720	-3.843	-3.843	0.000	0.000	0.000	0.000
59	B	66	ILE	0	-0.039	0.000	7.995	3.218	3.218	0.000	0.000	0.000	0.000
60	B	67	SER	0	0.005	-0.028	7.461	-1.914	-1.914	0.000	0.000	0.000	0.000
61	B	68	TYR	0	-0.032	-0.040	9.862	-0.014	-0.014	0.000	0.000	0.000	0.000
62	B	69	ALA	0	0.005	0.010	10.843	-1.372	-1.372	0.000	0.000	0.000	0.000
63	B	70	ARG	1	0.852	0.911	5.137	-25.931	-25.931	0.000	0.000	0.000	0.000
64	B	71	ASP	-1	-0.826	-0.896	9.909	22.413	22.413	0.000	0.000	0.000	0.000
65	B	72	GLY	0	0.029	0.027	12.612	-1.104	-1.104	0.000	0.000	0.000	0.000
66	B	73	LYS	1	0.931	0.972	11.529	-18.776	-18.776	0.000	0.000	0.000	0.000
67	B	74	TYR	0	-0.037	-0.042	12.140	1.338	1.338	0.000	0.000	0.000	0.000
68	B	75	ASP	-1	-0.864	-0.931	11.717	17.714	17.714	0.000	0.000	0.000	0.000
69	B	76	TYR	0	-0.070	-0.053	3.388	0.365	1.137	0.051	-0.300	-0.523	-0.001
70	B	77	GLU	-1	-0.716	-0.815	4.576	46.367	46.483	-0.001	-0.010	-0.105	0.000
71	B	78	LEU	0	0.110	0.050	7.830	-1.638	-1.638	0.000	0.000	0.000	0.000
72	B	79	SER	0	-0.007	-0.025	11.361	-1.068	-1.068	0.000	0.000	0.000	0.000
73	B	80	ARG	1	0.870	0.925	8.678	-20.791	-20.791	0.000	0.000	0.000	0.000
74	B	81	MET	0	-0.031	-0.004	10.897	-0.212	-0.212	0.000	0.000	0.000	0.000
75	B	82	VAL	0	0.039	0.015	13.161	-1.057	-1.057	0.000	0.000	0.000	0.000
76	B	83	ARG	1	0.907	0.954	14.916	-15.805	-15.805	0.000	0.000	0.000	0.000
77	B	84	LEU	0	0.006	0.017	13.098	-0.554	-0.554	0.000	0.000	0.000	0.000
78	B	85	ALA	0	0.042	0.006	16.842	-0.667	-0.667	0.000	0.000	0.000	0.000
79	B	86	HIS	0	-0.027	-0.012	19.020	-0.275	-0.275	0.000	0.000	0.000	0.000
80	B	87	GLU	-1	-0.921	-0.954	18.422	13.318	13.318	0.000	0.000	0.000	0.000
81	B	88	HIS	1	0.774	0.880	18.856	-13.598	-13.598	0.000	0.000	0.000	0.000
82	B	89	GLY	0	0.009	0.014	22.694	-0.181	-0.181	0.000	0.000	0.000	0.000
83	B	90	ILE	0	-0.054	-0.014	19.902	-0.101	-0.101	0.000	0.000	0.000	0.000
84	B	91	LEU	0	-0.052	-0.027	19.850	0.012	0.012	0.000	0.000	0.000	0.000
85	B	92	THR	0	0.055	0.002	22.997	-0.180	-0.180	0.000	0.000	0.000	0.000
86	B	93	TYR	0	0.062	0.006	25.832	0.267	0.267	0.000	0.000	0.000	0.000
87	B	94	ASN	0	0.019	0.007	27.750	0.076	0.076	0.000	0.000	0.000	0.000
88	B	95	ASP	-1	-0.769	-0.851	24.859	11.097	11.097	0.000	0.000	0.000	0.000
89	B	96	ILE	0	-0.013	-0.006	22.466	0.242	0.242	0.000	0.000	0.000	0.000
90	B	97	TYR	0	0.004	-0.006	25.343	-0.026	-0.026	0.000	0.000	0.000	0.000
91	B	98	GLU	-1	-0.841	-0.894	27.546	10.476	10.476	0.000	0.000	0.000	0.000
92	B	99	LEU	0	-0.036	-0.014	22.098	0.104	0.104	0.000	0.000	0.000	0.000
93	B	100	LEU	0	-0.034	-0.026	24.987	0.118	0.118	0.000	0.000	0.000	0.000
94	B	101	LYS	1	0.803	0.885	27.320	-9.253	-9.253	0.000	0.000	0.000	0.000
95	B	102	PHE	0	0.006	-0.007	25.021	-0.092	-0.092	0.000	0.000	0.000	0.000
96	B	103	ALA	0	0.018	-0.003	25.600	-0.058	-0.058	0.000	0.000	0.000	0.000
97	B	104	ASP	-1	-0.906	-0.934	27.443	9.071	9.071	0.000	0.000	0.000	0.000
98	B	105	ASP	-1	-0.833	-0.907	30.817	8.748	8.748	0.000	0.000	0.000	0.000
99	B	106	VAL	0	-0.070	-0.021	27.077	-0.126	-0.126	0.000	0.000	0.000	0.000
100	B	107	LYS	1	0.834	0.905	30.258	-9.165	-9.165	0.000	0.000	0.000	0.000
101	B	108	SER	0	0.017	0.029	30.722	-0.263	-0.263	0.000	0.000	0.000	0.000
102	B	109	TYR	0	-0.114	-0.094	25.576	0.380	0.380	0.000	0.000	0.000	0.000
103	B	110	LEU	0	-0.039	-0.024	21.777	-0.255	-0.255	0.000	0.000	0.000	0.000
104	B	111	GLU	-1	-0.840	-0.927	21.697	14.321	14.321	0.000	0.000	0.000	0.000
105	B	112	ASP	-1	-0.810	-0.890	25.570	10.648	10.648	0.000	0.000	0.000	0.000
106	B	113	LYS	1	0.851	0.929	27.830	-10.795	-10.795	0.000	0.000	0.000	0.000
107	B	114	GLY	0	0.031	0.022	27.331	-0.259	-0.259	0.000	0.000	0.000	0.000
108	B	115	ILE	0	-0.083	-0.049	23.540	0.253	0.253	0.000	0.000	0.000	0.000
109	B	116	ARG	1	0.798	0.877	28.176	-9.989	-9.989	0.000	0.000	0.000	0.000
110	B	117	ARG	1	0.847	0.886	30.852	-9.811	-9.811	0.000	0.000	0.000	0.000
111	B	118	GLU	-1	-0.809	-0.873	33.528	8.970	8.970	0.000	0.000	0.000	0.000
112	B	119	SER	0	0.021	0.007	36.241	0.082	0.082	0.000	0.000	0.000	0.000
113	B	120	THR	0	-0.007	-0.017	37.265	-0.035	-0.035	0.000	0.000	0.000	0.000
114	B	121	ASN	0	-0.034	-0.027	40.234	-0.058	-0.058	0.000	0.000	0.000	0.000
115	B	122	GLU	-1	-0.937	-0.954	38.888	8.098	8.098	0.000	0.000	0.000	0.000
116	B	123	GLU	-1	-0.910	-0.969	41.387	7.213	7.213	0.000	0.000	0.000	0.000
117	B	124	LEU	0	-0.030	-0.021	36.833	0.017	0.017	0.000	0.000	0.000	0.000
118	B	125	TYR	0	-0.052	-0.046	40.765	-0.052	-0.052	0.000	0.000	0.000	0.000
119	B	126	GLY	0	0.046	0.028	43.666	-0.029	-0.029	0.000	0.000	0.000	0.000
120	B	127	PHE	0	-0.056	-0.001	39.574	-0.002	-0.002	0.000	0.000	0.000	0.000
121	B	128	ASN	0	0.001	-0.005	41.036	0.043	0.043	0.000	0.000	0.000	0.000
122	B	129	ILE	0	0.009	0.014	35.750	0.243	0.243	0.000	0.000	0.000	0.000
123	B	130	TYR	0	-0.044	-0.006	35.294	-0.183	-0.183	0.000	0.000	0.000	0.000
124	B	131	GLU	-1	-0.905	-0.950	32.481	9.649	9.649	0.000	0.000	0.000	0.000
125	B	132	ASP	-1	-0.827	-0.868	28.534	10.577	10.577	0.000	0.000	0.000	0.000
126	B	133	VAL	0	-0.023	-0.018	28.750	0.380	0.380	0.000	0.000	0.000	0.000
127	B	134	TYR	0	-0.010	-0.018	22.772	0.281	0.281	0.000	0.000	0.000	0.000
128	B	135	PRO	0	-0.023	0.009	24.866	0.053	0.053	0.000	0.000	0.000	0.000
129	B	136	VAL	0	-0.014	-0.027	20.655	0.771	0.771	0.000	0.000	0.000	0.000
130	B	137	ALA	0	-0.009	0.007	22.046	-0.574	-0.574	0.000	0.000	0.000	0.000
131	B	138	LYS	1	0.893	0.937	20.633	-13.213	-13.213	0.000	0.000	0.000	0.000
132	B	139	LYS	1	0.869	0.932	21.667	-13.226	-13.226	0.000	0.000	0.000	0.000
133	B	140	GLU	-1	-0.919	-0.958	21.575	13.603	13.603	0.000	0.000	0.000	0.000
134	B	141	LEU	0	-0.016	-0.007	19.921	-0.472	-0.472	0.000	0.000	0.000	0.000
135	B	142	PRO	0	0.046	0.018	23.356	0.085	0.085	0.000	0.000	0.000	0.000
136	B	143	SER	0	-0.026	-0.014	21.500	-0.382	-0.382	0.000	0.000	0.000	0.000
137	B	144	GLY	0	0.049	0.043	21.508	0.312	0.312	0.000	0.000	0.000	0.000
138	B	145	GLU	-1	-0.844	-0.902	16.661	16.753	16.753	0.000	0.000	0.000	0.000
139	B	146	PHE	0	-0.006	0.005	17.649	-0.734	-0.734	0.000	0.000	0.000	0.000
140	B	147	ILE	0	-0.019	-0.013	16.942	1.409	1.409	0.000	0.000	0.000	0.000
141	B	148	GLY	0	0.005	0.001	16.806	-1.065	-1.065	0.000	0.000	0.000	0.000
142	B	149	ILE	0	-0.041	-0.016	17.015	1.048	1.048	0.000	0.000	0.000	0.000
143	B	150	VAL	0	0.012	0.000	16.158	-0.675	-0.675	0.000	0.000	0.000	0.000
144	B	151	LEU	0	0.046	0.034	18.665	0.672	0.672	0.000	0.000	0.000	0.000
145	B	152	LYS	1	0.859	0.913	13.421	-22.240	-22.240	0.000	0.000	0.000	0.000
146	B	153	HIS	0	0.091	0.033	19.830	-0.426	-0.426	0.000	0.000	0.000	0.000
147	B	154	LYS	1	0.924	0.976	18.421	-15.638	-15.638	0.000	0.000	0.000	0.000
148	B	155	GLN	0	0.064	0.039	15.401	-0.978	-0.978	0.000	0.000	0.000	0.000
149	B	156	ARG	1	0.870	0.915	17.972	-16.566	-16.566	0.000	0.000	0.000	0.000
150	B	157	ALA	0	-0.009	-0.001	22.525	-0.445	-0.445	0.000	0.000	0.000	0.000
151	B	158	VAL	0	0.065	0.036	24.376	0.174	0.174	0.000	0.000	0.000	0.000
152	B	159	GLY	0	0.016	0.026	25.481	0.248	0.248	0.000	0.000	0.000	0.000
153	B	160	TYR	0	0.024	0.007	22.703	0.262	0.262	0.000	0.000	0.000	0.000
154	B	161	GLN	0	-0.022	-0.012	15.475	-0.060	-0.060	0.000	0.000	0.000	0.000
155	B	162	SER	0	0.016	-0.011	18.968	0.277	0.277	0.000	0.000	0.000	0.000
156	B	163	MET	0	-0.112	-0.045	12.773	1.444	1.444	0.000	0.000	0.000	0.000
157	B	164	VAL	0	0.049	0.028	14.378	-0.789	-0.789	0.000	0.000	0.000	0.000
158	B	165	TYR	0	-0.031	-0.030	10.261	1.430	1.430	0.000	0.000	0.000	0.000
159	B	166	VAL	0	0.022	0.023	11.193	-1.830	-1.830	0.000	0.000	0.000	0.000
160	B	167	CYS	0	-0.060	-0.031	12.356	2.361	2.361	0.000	0.000	0.000	0.000
161	B	168	ILE	0	0.028	0.016	11.047	-1.282	-1.282	0.000	0.000	0.000	0.000
162	B	169	PRO	0	0.079	0.054	14.234	1.322	1.322	0.000	0.000	0.000	0.000
163	B	170	LEU	0	-0.014	-0.029	13.170	0.408	0.408	0.000	0.000	0.000	0.000
164	B	171	THR	0	-0.020	-0.011	16.325	-0.126	-0.126	0.000	0.000	0.000	0.000
165	B	172	ASN	0	-0.065	-0.038	17.141	-0.932	-0.932	0.000	0.000	0.000	0.000
166	B	173	VAL	0	-0.063	-0.026	12.640	0.708	0.708	0.000	0.000	0.000	0.000
167	B	174	GLU	-1	-0.911	-0.913	15.178	13.804	13.804	0.000	0.000	0.000	0.000
168	B	175	PRO	0	-0.046	-0.060	14.708	1.165	1.165	0.000	0.000	0.000	0.000
169	B	176	SER	0	0.096	0.031	16.769	0.925	0.925	0.000	0.000	0.000	0.000
170	B	177	LEU	0	-0.055	-0.041	14.326	-0.102	-0.102	0.000	0.000	0.000	0.000
171	B	178	ALA	0	0.015	0.016	18.347	-0.131	-0.131	0.000	0.000	0.000	0.000
172	B	179	GLY	0	0.039	0.029	21.958	-0.179	-0.179	0.000	0.000	0.000	0.000
173	B	180	ARG	1	0.788	0.881	16.474	-17.427	-17.427	0.000	0.000	0.000	0.000
174	B	181	VAL	0	-0.005	0.005	18.322	0.604	0.604	0.000	0.000	0.000	0.000
175	B	182	ALA	0	0.034	0.012	13.513	-0.120	-0.120	0.000	0.000	0.000	0.000
176	B	183	ARG	1	0.909	0.939	15.159	-17.439	-17.439	0.000	0.000	0.000	0.000
177	B	184	ARG	1	0.966	0.953	13.362	-16.059	-16.059	0.000	0.000	0.000	0.000
178	B	185	ASN	0	0.000	0.000	9.359	1.913	1.913	0.000	0.000	0.000	0.000
179	B	186	GLU	-1	-0.696	-0.776	9.961	19.669	19.669	0.000	0.000	0.000	0.000
180	B	187	VAL	0	-0.002	-0.013	7.016	3.429	3.429	0.000	0.000	0.000	0.000
181	B	188	VAL	0	-0.016	0.008	9.193	-2.259	-2.259	0.000	0.000	0.000	0.000
182	B	189	LYS	1	0.944	0.969	10.121	-14.710	-14.710	0.000	0.000	0.000	0.000
183	B	190	TYR	0	-0.013	-0.042	11.899	-0.480	-0.480	0.000	0.000	0.000	0.000
184	B	191	GLU	-1	-0.813	-0.901	13.609	15.043	15.043	0.000	0.000	0.000	0.000
185	B	192	VAL	0	-0.020	-0.020	13.132	0.009	0.009	0.000	0.000	0.000	0.000
186	B	193	PRO	0	0.040	0.035	16.205	-0.734	-0.734	0.000	0.000	0.000	0.000
187	B	194	VAL	0	0.054	-0.002	19.147	0.537	0.537	0.000	0.000	0.000	0.000
188	B	195	ASP	-1	-0.873	-0.945	20.866	12.977	12.977	0.000	0.000	0.000	0.000
189	B	196	LEU	0	0.018	0.016	14.663	0.252	0.252	0.000	0.000	0.000	0.000
190	B	197	MET	0	-0.041	-0.015	15.577	0.720	0.720	0.000	0.000	0.000	0.000
191	B	198	LYS	1	0.843	0.900	17.723	-11.289	-11.289	0.000	0.000	0.000	0.000
192	B	199	GLU	-1	-0.707	-0.843	20.651	12.575	12.575	0.000	0.000	0.000	0.000
193	B	200	LEU	0	-0.013	0.000	13.767	0.321	0.321	0.000	0.000	0.000	0.000
194	B	201	LEU	0	-0.024	-0.011	17.080	0.212	0.212	0.000	0.000	0.000	0.000
195	B	202	LYS	1	0.858	0.920	18.966	-12.347	-12.347	0.000	0.000	0.000	0.000
196	B	203	ALA	0	0.026	0.014	18.198	-0.359	-0.359	0.000	0.000	0.000	0.000
197	B	204	PHE	0	-0.020	-0.034	13.182	-0.156	-0.156	0.000	0.000	0.000	0.000
198	B	205	ILE	0	-0.046	-0.020	19.185	-0.337	-0.337	0.000	0.000	0.000	0.000
199	B	206	ILE	0	0.063	0.030	22.633	-0.422	-0.422	0.000	0.000	0.000	0.000
200	B	207	ALA	0	-0.033	-0.003	19.846	-0.241	-0.241	0.000	0.000	0.000	0.000
201	B	208	SER	0	0.013	-0.003	21.764	-0.161	-0.161	0.000	0.000	0.000	0.000
202	B	209	GLU	-1	-0.770	-0.848	23.565	10.745	10.745	0.000	0.000	0.000	0.000
203	B	210	THR	0	0.011	-0.002	21.142	-0.113	-0.113	0.000	0.000	0.000	0.000
204	B	211	HIS	1	0.807	0.899	16.664	-16.776	-16.776	0.000	0.000	0.000	0.000
205	B	212	LYS	1	0.902	0.981	20.227	-10.567	-10.567	0.000	0.000	0.000	0.000
206	B	213	ASN	0	0.026	0.003	22.735	-0.135	-0.135	0.000	0.000	0.000	0.000
207	B	214	ASP	-1	-0.785	-0.837	18.190	15.363	15.363	0.000	0.000	0.000	0.000
208	B	215	ILE	0	-0.029	-0.017	16.461	0.058	0.058	0.000	0.000	0.000	0.000
209	B	216	VAL	0	0.017	0.006	19.893	-0.248	-0.248	0.000	0.000	0.000	0.000
210	B	217	LYS	1	0.905	0.958	21.775	-12.173	-12.173	0.000	0.000	0.000	0.000
211	B	218	PHE	0	-0.004	-0.007	16.036	-0.105	-0.105	0.000	0.000	0.000	0.000
212	B	219	LEU	0	0.029	0.008	19.901	-0.151	-0.151	0.000	0.000	0.000	0.000
213	B	220	ARG	1	0.970	0.973	21.901	-10.610	-10.610	0.000	0.000	0.000	0.000
214	B	221	SER	0	-0.081	-0.033	20.828	-0.277	-0.277	0.000	0.000	0.000	0.000
215	B	222	ILE	0	-0.046	-0.010	18.372	-0.097	-0.097	0.000	0.000	0.000	0.000
216	B	223	ILE	0	-0.050	0.000	22.461	-0.633	-0.633	0.000	0.000	0.000	0.000

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