FMO DATABASE

FMODB ID: 49K7N

Calculation Name: 5I66-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5I66

Chain ID: B

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-06-26

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	211
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2224355.171345
FMO2-HF: Nuclear repulsion	2140900.741369
FMO2-HF: Total energy	-83454.429977
FMO2-MP2: Total energy	-83696.892332

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:21:ASP)

Summations of interaction energy for fragment #1(B:21:ASP)

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.
-67.647	-60.411	3.461	-4.086	-6.609	0.036

Interaction energy analysis for fragmet #1(B:21:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.908 / q_NPA : -0.961

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	23	VAL	0	0.021	0.027	3.462	0.277	2.843	0.024	-1.154	-1.436	0.006
4	B	24	MET	0	0.005	0.010	5.375	-3.868	-3.803	-0.001	-0.004	-0.059	0.000
5	B	25	THR	0	0.003	-0.009	8.312	0.041	0.041	0.000	0.000	0.000	0.000
6	B	26	GLN	0	0.021	-0.012	11.141	0.106	0.106	0.000	0.000	0.000	0.000
7	B	27	SER	0	0.010	-0.002	14.320	0.224	0.224	0.000	0.000	0.000	0.000
8	B	28	HIS	0	-0.004	0.018	16.378	-0.530	-0.530	0.000	0.000	0.000	0.000
9	B	29	LYS	1	0.890	0.948	14.668	-18.269	-18.269	0.000	0.000	0.000	0.000
10	B	30	PHE	0	0.012	0.011	19.116	0.006	0.006	0.000	0.000	0.000	0.000
11	B	31	MET	0	-0.019	0.004	20.682	0.056	0.056	0.000	0.000	0.000	0.000
12	B	32	SER	0	-0.004	0.010	24.626	-0.043	-0.043	0.000	0.000	0.000	0.000
13	B	33	THR	0	0.006	0.007	28.341	-0.024	-0.024	0.000	0.000	0.000	0.000
14	B	34	SER	0	0.030	0.010	30.300	-0.108	-0.108	0.000	0.000	0.000	0.000
15	B	35	VAL	0	-0.031	-0.025	33.125	0.136	0.136	0.000	0.000	0.000	0.000
16	B	36	GLY	0	-0.011	-0.003	34.185	-0.243	-0.243	0.000	0.000	0.000	0.000
17	B	37	ASP	-1	-0.868	-0.908	32.301	8.832	8.832	0.000	0.000	0.000	0.000
18	B	38	ARG	1	0.926	0.977	26.764	-10.418	-10.418	0.000	0.000	0.000	0.000
19	B	39	VAL	0	-0.042	-0.020	25.135	0.014	0.014	0.000	0.000	0.000	0.000
20	B	40	SER	0	-0.025	-0.044	23.674	-0.037	-0.037	0.000	0.000	0.000	0.000
21	B	41	ILE	0	0.018	-0.001	18.122	0.031	0.031	0.000	0.000	0.000	0.000
22	B	42	THR	0	0.013	0.017	17.916	-0.073	-0.073	0.000	0.000	0.000	0.000
23	B	43	CYS	0	-0.072	-0.022	12.176	0.598	0.598	0.000	0.000	0.000	0.000
24	B	44	LYS	1	0.841	0.926	12.690	-17.743	-17.743	0.000	0.000	0.000	0.000
25	B	45	ALA	0	0.028	0.001	9.376	1.482	1.482	0.000	0.000	0.000	0.000
26	B	46	SER	0	-0.030	-0.009	6.245	-0.556	-0.556	0.000	0.000	0.000	0.000
27	B	47	GLN	0	-0.010	-0.011	6.326	1.976	1.976	0.000	0.000	0.000	0.000
28	B	48	ASP	-1	-0.868	-0.933	9.521	18.973	18.973	0.000	0.000	0.000	0.000
29	B	49	VAL	0	-0.003	-0.020	8.646	1.717	1.717	0.000	0.000	0.000	0.000
30	B	50	SER	0	0.012	0.015	11.312	-0.897	-0.897	0.000	0.000	0.000	0.000
31	B	51	THR	0	0.050	0.011	15.020	-0.003	-0.003	0.000	0.000	0.000	0.000
32	B	52	ALA	0	-0.017	0.015	12.158	-0.587	-0.587	0.000	0.000	0.000	0.000
33	B	53	VAL	0	-0.008	-0.010	11.992	1.971	1.971	0.000	0.000	0.000	0.000
34	B	54	ALA	0	-0.032	-0.012	13.471	-1.572	-1.572	0.000	0.000	0.000	0.000
35	B	55	TRP	0	-0.009	-0.018	14.455	1.189	1.189	0.000	0.000	0.000	0.000
36	B	56	TYR	0	-0.009	-0.023	14.045	-1.299	-1.299	0.000	0.000	0.000	0.000
37	B	57	GLN	0	-0.002	-0.010	17.952	0.019	0.019	0.000	0.000	0.000	0.000
38	B	58	GLN	0	0.001	-0.010	18.495	0.610	0.610	0.000	0.000	0.000	0.000
39	B	59	LYS	1	0.902	0.955	21.066	-11.185	-11.185	0.000	0.000	0.000	0.000
40	B	60	PRO	0	0.053	0.015	24.088	0.370	0.370	0.000	0.000	0.000	0.000
41	B	61	GLY	0	0.002	0.006	24.577	-0.385	-0.385	0.000	0.000	0.000	0.000
42	B	62	GLN	0	-0.037	-0.006	24.362	-0.007	-0.007	0.000	0.000	0.000	0.000
43	B	63	SER	0	0.029	0.008	21.035	0.625	0.625	0.000	0.000	0.000	0.000
44	B	64	PRO	0	-0.020	-0.016	16.852	-0.495	-0.495	0.000	0.000	0.000	0.000
45	B	65	LYS	1	0.965	0.998	19.653	-11.931	-11.931	0.000	0.000	0.000	0.000
46	B	66	LEU	0	-0.014	0.005	17.630	0.231	0.231	0.000	0.000	0.000	0.000
47	B	67	LEU	0	-0.053	-0.029	20.001	-0.787	-0.787	0.000	0.000	0.000	0.000
48	B	68	ILE	0	0.009	0.006	19.535	-0.545	-0.545	0.000	0.000	0.000	0.000
49	B	69	TYR	0	0.010	0.004	17.822	0.995	0.995	0.000	0.000	0.000	0.000
50	B	70	SER	0	0.037	0.008	17.437	-0.422	-0.422	0.000	0.000	0.000	0.000
51	B	71	ALA	0	0.008	0.008	17.330	-0.731	-0.731	0.000	0.000	0.000	0.000
52	B	72	SER	0	-0.057	-0.042	18.466	-0.473	-0.473	0.000	0.000	0.000	0.000
53	B	73	TYR	0	-0.027	0.011	21.682	-0.796	-0.796	0.000	0.000	0.000	0.000
54	B	74	ARG	1	0.839	0.923	22.499	-9.849	-9.849	0.000	0.000	0.000	0.000
55	B	75	TYR	0	0.012	0.001	22.480	-0.220	-0.220	0.000	0.000	0.000	0.000
56	B	76	THR	0	0.052	0.007	24.507	-0.378	-0.378	0.000	0.000	0.000	0.000
57	B	77	GLY	0	-0.007	0.002	27.536	0.169	0.169	0.000	0.000	0.000	0.000
58	B	78	VAL	0	-0.099	-0.026	24.551	-0.131	-0.131	0.000	0.000	0.000	0.000
59	B	79	PRO	0	-0.006	-0.006	27.852	-0.159	-0.159	0.000	0.000	0.000	0.000
60	B	80	ASP	-1	-0.765	-0.901	28.820	9.917	9.917	0.000	0.000	0.000	0.000
61	B	81	ARG	1	0.720	0.845	29.174	-9.877	-9.877	0.000	0.000	0.000	0.000
62	B	82	PHE	0	-0.003	0.014	24.745	0.208	0.208	0.000	0.000	0.000	0.000
63	B	83	THR	0	-0.007	-0.014	25.071	-0.107	-0.107	0.000	0.000	0.000	0.000
64	B	84	GLY	0	0.028	0.013	21.091	0.372	0.372	0.000	0.000	0.000	0.000
65	B	85	SER	0	-0.032	-0.013	20.788	-0.576	-0.576	0.000	0.000	0.000	0.000
66	B	86	GLY	0	0.057	0.020	19.081	0.541	0.541	0.000	0.000	0.000	0.000
67	B	87	SER	0	-0.015	-0.027	17.515	0.073	0.073	0.000	0.000	0.000	0.000
68	B	88	GLY	0	0.035	0.038	15.186	-0.466	-0.466	0.000	0.000	0.000	0.000
69	B	89	THR	0	0.009	-0.015	12.137	1.262	1.262	0.000	0.000	0.000	0.000
70	B	90	ASP	-1	-0.827	-0.869	13.874	17.405	17.405	0.000	0.000	0.000	0.000
71	B	91	PHE	0	-0.014	0.000	13.103	-0.677	-0.677	0.000	0.000	0.000	0.000
72	B	92	THR	0	-0.029	-0.028	17.102	-0.098	-0.098	0.000	0.000	0.000	0.000
73	B	93	PHE	0	0.011	0.017	19.326	-0.218	-0.218	0.000	0.000	0.000	0.000
74	B	94	THR	0	0.000	-0.004	20.899	-0.280	-0.280	0.000	0.000	0.000	0.000
75	B	95	ILE	0	0.002	0.022	24.588	-0.021	-0.021	0.000	0.000	0.000	0.000
76	B	96	SER	0	-0.035	-0.032	27.135	-0.157	-0.157	0.000	0.000	0.000	0.000
77	B	97	SER	0	0.020	-0.002	30.354	-0.306	-0.306	0.000	0.000	0.000	0.000
78	B	98	VAL	0	-0.024	-0.002	28.543	0.055	0.055	0.000	0.000	0.000	0.000
79	B	99	GLN	0	0.030	0.006	30.895	-0.411	-0.411	0.000	0.000	0.000	0.000
80	B	100	ALA	0	0.071	0.035	31.021	0.320	0.320	0.000	0.000	0.000	0.000
81	B	101	GLU	-1	-0.850	-0.906	30.354	9.834	9.834	0.000	0.000	0.000	0.000
82	B	102	ASP	-1	-0.796	-0.869	27.119	10.931	10.931	0.000	0.000	0.000	0.000
83	B	103	LEU	0	-0.008	0.022	26.143	0.537	0.537	0.000	0.000	0.000	0.000
84	B	104	ALA	0	-0.018	-0.014	22.922	0.025	0.025	0.000	0.000	0.000	0.000
85	B	105	VAL	0	-0.014	0.006	17.620	-0.091	-0.091	0.000	0.000	0.000	0.000
86	B	106	TYR	0	-0.008	-0.019	18.678	0.059	0.059	0.000	0.000	0.000	0.000
87	B	107	TYR	0	-0.006	0.002	13.355	0.458	0.458	0.000	0.000	0.000	0.000
88	B	109	GLN	0	0.027	-0.001	9.682	-0.360	-0.360	0.000	0.000	0.000	0.000
89	B	110	GLN	0	0.079	0.038	4.992	-6.488	-6.488	0.000	0.000	0.000	0.000
90	B	111	HIS	0	0.002	-0.013	8.780	3.537	3.537	0.000	0.000	0.000	0.000
91	B	112	TYR	0	-0.001	0.002	8.285	-1.881	-1.881	0.000	0.000	0.000	0.000
92	B	113	SER	0	-0.021	-0.008	4.331	-1.426	-1.350	-0.001	-0.004	-0.071	0.000
93	B	114	ILE	0	-0.036	0.016	6.284	-0.777	-0.777	0.000	0.000	0.000	0.000
94	B	115	PRO	0	0.075	0.034	2.619	-9.899	-6.185	2.996	-2.621	-4.089	0.030
95	B	116	ARG	1	0.856	0.922	4.848	-29.908	-29.816	-0.001	-0.004	-0.086	0.000
96	B	117	THR	0	-0.018	-0.019	2.475	0.164	0.887	0.444	-0.299	-0.868	0.000
97	B	118	PHE	0	0.016	-0.005	5.851	-4.459	-4.459	0.000	0.000	0.000	0.000
98	B	119	GLY	0	0.042	0.012	8.154	1.674	1.674	0.000	0.000	0.000	0.000
99	B	120	GLY	0	-0.033	-0.024	10.479	-0.144	-0.144	0.000	0.000	0.000	0.000
100	B	121	GLY	0	0.005	0.002	12.344	-0.976	-0.976	0.000	0.000	0.000	0.000
101	B	122	THR	0	-0.046	-0.040	15.412	0.101	0.101	0.000	0.000	0.000	0.000
102	B	123	LYS	1	0.804	0.891	18.670	-11.990	-11.990	0.000	0.000	0.000	0.000
103	B	124	LEU	0	-0.018	-0.002	21.833	-0.222	-0.222	0.000	0.000	0.000	0.000
104	B	125	GLU	-1	-0.819	-0.909	24.847	10.860	10.860	0.000	0.000	0.000	0.000
105	B	126	ILE	0	-0.006	-0.006	27.930	-0.102	-0.102	0.000	0.000	0.000	0.000
106	B	127	LYS	1	0.940	0.975	31.216	-8.464	-8.464	0.000	0.000	0.000	0.000
107	B	128	ARG	1	0.854	0.924	34.030	-8.062	-8.062	0.000	0.000	0.000	0.000
108	B	129	ALA	0	0.004	-0.008	37.319	0.001	0.001	0.000	0.000	0.000	0.000
109	B	130	ASP	-1	-0.838	-0.924	40.420	7.719	7.719	0.000	0.000	0.000	0.000
110	B	131	ALA	0	-0.036	-0.018	41.402	-0.138	-0.138	0.000	0.000	0.000	0.000
111	B	132	ALA	0	0.046	0.024	42.608	0.134	0.134	0.000	0.000	0.000	0.000
112	B	133	PRO	0	-0.026	0.003	42.881	0.030	0.030	0.000	0.000	0.000	0.000
113	B	134	THR	0	0.013	0.003	44.370	-0.239	-0.239	0.000	0.000	0.000	0.000
114	B	135	VAL	0	-0.029	-0.023	45.439	0.137	0.137	0.000	0.000	0.000	0.000
115	B	136	SER	0	-0.030	-0.012	46.776	-0.198	-0.198	0.000	0.000	0.000	0.000
116	B	137	ILE	0	-0.014	0.001	47.147	0.159	0.159	0.000	0.000	0.000	0.000
117	B	138	PHE	0	-0.016	-0.011	46.158	-0.102	-0.102	0.000	0.000	0.000	0.000
118	B	139	PRO	0	0.025	0.013	49.358	0.095	0.095	0.000	0.000	0.000	0.000
119	B	140	PRO	0	0.002	-0.002	49.522	0.082	0.082	0.000	0.000	0.000	0.000
120	B	141	SER	0	-0.014	-0.017	49.597	-0.113	-0.113	0.000	0.000	0.000	0.000
121	B	142	SER	0	0.050	0.007	51.326	-0.035	-0.035	0.000	0.000	0.000	0.000
122	B	143	GLU	-1	-0.827	-0.887	49.777	6.249	6.249	0.000	0.000	0.000	0.000
123	B	144	GLN	0	0.041	0.008	45.586	-0.045	-0.045	0.000	0.000	0.000	0.000
124	B	145	LEU	0	0.031	0.016	49.622	-0.008	-0.008	0.000	0.000	0.000	0.000
125	B	146	THR	0	-0.079	-0.041	52.820	-0.113	-0.113	0.000	0.000	0.000	0.000
126	B	147	SER	0	-0.070	-0.027	48.831	0.000	0.000	0.000	0.000	0.000	0.000
127	B	148	GLY	0	-0.006	-0.006	50.304	0.058	0.058	0.000	0.000	0.000	0.000
128	B	149	GLY	0	-0.023	-0.006	48.160	0.059	0.059	0.000	0.000	0.000	0.000
129	B	150	ALA	0	0.004	-0.013	48.536	-0.118	-0.118	0.000	0.000	0.000	0.000
130	B	151	SER	0	-0.025	0.000	44.213	0.066	0.066	0.000	0.000	0.000	0.000
131	B	152	VAL	0	-0.026	0.005	46.661	-0.094	-0.094	0.000	0.000	0.000	0.000
132	B	153	VAL	0	0.008	0.010	42.641	0.160	0.160	0.000	0.000	0.000	0.000
133	B	154	CYS	0	-0.042	-0.002	44.245	-0.122	-0.122	0.000	0.000	0.000	0.000
134	B	155	PHE	0	-0.032	-0.012	41.365	0.231	0.231	0.000	0.000	0.000	0.000
135	B	156	LEU	0	0.013	0.000	41.491	-0.220	-0.220	0.000	0.000	0.000	0.000
136	B	157	ASN	0	0.039	-0.005	40.719	0.380	0.380	0.000	0.000	0.000	0.000
137	B	158	ASN	0	-0.009	-0.022	39.300	-0.314	-0.314	0.000	0.000	0.000	0.000
138	B	159	PHE	0	0.008	0.006	37.782	-0.162	-0.162	0.000	0.000	0.000	0.000
139	B	160	TYR	0	0.042	0.027	33.170	0.235	0.235	0.000	0.000	0.000	0.000
140	B	161	PRO	0	0.006	0.002	36.197	-0.241	-0.241	0.000	0.000	0.000	0.000
141	B	162	LYS	1	0.999	1.001	29.822	-10.428	-10.428	0.000	0.000	0.000	0.000
142	B	163	ASP	-1	-0.931	-0.953	35.495	8.808	8.808	0.000	0.000	0.000	0.000
143	B	164	ILE	0	-0.041	-0.020	37.304	-0.235	-0.235	0.000	0.000	0.000	0.000
144	B	165	ASN	0	-0.036	-0.017	39.789	-0.007	-0.007	0.000	0.000	0.000	0.000
145	B	166	VAL	0	0.036	0.012	41.437	-0.138	-0.138	0.000	0.000	0.000	0.000
146	B	167	LYS	1	0.789	0.899	44.063	-6.548	-6.548	0.000	0.000	0.000	0.000
147	B	168	TRP	0	0.052	0.013	44.186	-0.175	-0.175	0.000	0.000	0.000	0.000
148	B	169	LYS	1	0.796	0.882	48.535	-6.024	-6.024	0.000	0.000	0.000	0.000
149	B	170	ILE	0	0.007	-0.003	50.818	0.018	0.018	0.000	0.000	0.000	0.000
150	B	171	ASP	-1	-0.765	-0.879	54.229	5.453	5.453	0.000	0.000	0.000	0.000
151	B	172	GLY	0	-0.012	-0.003	56.785	-0.057	-0.057	0.000	0.000	0.000	0.000
152	B	173	SER	0	-0.007	-0.001	54.044	-0.002	-0.002	0.000	0.000	0.000	0.000
153	B	174	GLU	-1	-0.820	-0.886	47.927	6.682	6.682	0.000	0.000	0.000	0.000
154	B	175	ARG	1	0.804	0.886	47.671	-6.547	-6.547	0.000	0.000	0.000	0.000
155	B	176	GLN	0	-0.001	-0.022	43.996	0.231	0.231	0.000	0.000	0.000	0.000
156	B	177	ASN	0	0.004	-0.003	43.858	0.193	0.193	0.000	0.000	0.000	0.000
157	B	178	GLY	0	0.057	0.023	42.836	-0.136	-0.136	0.000	0.000	0.000	0.000
158	B	179	VAL	0	-0.020	0.007	41.284	-0.006	-0.006	0.000	0.000	0.000	0.000
159	B	180	LEU	0	-0.018	0.001	36.425	0.204	0.204	0.000	0.000	0.000	0.000
160	B	181	ASN	0	0.031	0.018	37.017	-0.306	-0.306	0.000	0.000	0.000	0.000
161	B	182	SER	0	-0.010	-0.002	33.586	0.367	0.367	0.000	0.000	0.000	0.000
162	B	183	TRP	0	-0.004	-0.007	32.629	-0.168	-0.168	0.000	0.000	0.000	0.000
163	B	184	THR	0	0.001	-0.011	32.067	0.178	0.178	0.000	0.000	0.000	0.000
164	B	185	ASP	-1	-0.837	-0.931	26.923	11.652	11.652	0.000	0.000	0.000	0.000
165	B	186	GLN	0	-0.064	-0.038	29.887	-0.080	-0.080	0.000	0.000	0.000	0.000
166	B	187	ASP	-1	-0.790	-0.866	31.239	8.873	8.873	0.000	0.000	0.000	0.000
167	B	188	SER	0	0.031	0.005	31.046	0.017	0.017	0.000	0.000	0.000	0.000
168	B	189	LYS	1	0.806	0.884	32.581	-8.291	-8.291	0.000	0.000	0.000	0.000
169	B	190	ASP	-1	-0.796	-0.888	36.174	8.085	8.085	0.000	0.000	0.000	0.000
170	B	191	SER	0	-0.008	-0.006	33.481	-0.137	-0.137	0.000	0.000	0.000	0.000
171	B	192	THR	0	-0.103	-0.050	34.735	0.049	0.049	0.000	0.000	0.000	0.000
172	B	193	TYR	0	-0.026	-0.022	30.374	0.334	0.334	0.000	0.000	0.000	0.000
173	B	194	SER	0	0.044	0.034	35.856	-0.392	-0.392	0.000	0.000	0.000	0.000
174	B	195	MET	0	-0.060	-0.004	36.245	0.289	0.289	0.000	0.000	0.000	0.000
175	B	196	SER	0	0.013	0.019	37.773	-0.210	-0.210	0.000	0.000	0.000	0.000
176	B	197	SER	0	0.008	-0.012	38.868	0.123	0.123	0.000	0.000	0.000	0.000
177	B	198	THR	0	0.019	-0.004	40.350	-0.213	-0.213	0.000	0.000	0.000	0.000
178	B	199	LEU	0	0.005	0.016	42.327	0.118	0.118	0.000	0.000	0.000	0.000
179	B	200	THR	0	-0.003	-0.004	42.727	-0.112	-0.112	0.000	0.000	0.000	0.000
180	B	201	LEU	0	-0.071	-0.033	45.239	-0.006	-0.006	0.000	0.000	0.000	0.000
181	B	202	THR	0	0.018	-0.018	48.418	0.063	0.063	0.000	0.000	0.000	0.000
182	B	203	LYS	1	0.908	0.968	50.364	-5.748	-5.748	0.000	0.000	0.000	0.000
183	B	204	ASP	-1	-0.815	-0.900	53.123	5.843	5.843	0.000	0.000	0.000	0.000
184	B	205	GLU	-1	-0.857	-0.918	51.420	5.980	5.980	0.000	0.000	0.000	0.000
185	B	206	TYR	0	0.029	0.011	52.213	-0.077	-0.077	0.000	0.000	0.000	0.000
186	B	207	GLU	-1	-0.833	-0.940	54.095	5.557	5.557	0.000	0.000	0.000	0.000
187	B	208	ARG	1	0.821	0.923	54.405	-5.877	-5.877	0.000	0.000	0.000	0.000
188	B	209	HIS	1	0.811	0.913	55.226	-5.747	-5.747	0.000	0.000	0.000	0.000
189	B	210	ASN	0	0.003	-0.004	58.319	0.039	0.039	0.000	0.000	0.000	0.000
190	B	211	SER	0	0.052	0.047	56.969	0.020	0.020	0.000	0.000	0.000	0.000
191	B	212	TYR	0	-0.029	-0.018	51.742	0.122	0.122	0.000	0.000	0.000	0.000
192	B	213	THR	0	0.008	-0.009	52.351	-0.050	-0.050	0.000	0.000	0.000	0.000
193	B	215	GLU	-1	-0.803	-0.910	48.484	6.021	6.021	0.000	0.000	0.000	0.000
194	B	216	ALA	0	0.018	0.010	45.336	0.153	0.153	0.000	0.000	0.000	0.000
195	B	217	THR	0	-0.004	-0.006	45.322	-0.199	-0.199	0.000	0.000	0.000	0.000
196	B	218	HIS	0	0.071	0.030	39.916	-0.016	-0.016	0.000	0.000	0.000	0.000
197	B	219	LYS	1	0.912	0.948	40.717	-7.508	-7.508	0.000	0.000	0.000	0.000
198	B	220	THR	0	-0.053	-0.050	43.797	-0.149	-0.149	0.000	0.000	0.000	0.000
199	B	221	SER	0	-0.040	-0.013	46.138	-0.190	-0.190	0.000	0.000	0.000	0.000
200	B	222	THR	0	0.013	0.008	48.680	0.083	0.083	0.000	0.000	0.000	0.000
201	B	223	SER	0	-0.035	-0.004	50.968	-0.078	-0.078	0.000	0.000	0.000	0.000
202	B	224	PRO	0	0.019	0.000	49.578	0.074	0.074	0.000	0.000	0.000	0.000
203	B	225	ILE	0	0.009	0.011	47.690	-0.147	-0.147	0.000	0.000	0.000	0.000
204	B	226	VAL	0	0.006	0.015	49.868	0.116	0.116	0.000	0.000	0.000	0.000
205	B	227	LYS	1	0.873	0.944	50.250	-6.233	-6.233	0.000	0.000	0.000	0.000
206	B	228	SER	0	0.020	-0.022	52.202	0.052	0.052	0.000	0.000	0.000	0.000
207	B	229	PHE	0	-0.010	0.014	51.567	-0.020	-0.020	0.000	0.000	0.000	0.000
208	B	230	ASN	0	0.009	-0.001	56.398	0.086	0.086	0.000	0.000	0.000	0.000
209	B	231	ARG	1	0.857	0.925	56.834	-5.450	-5.450	0.000	0.000	0.000	0.000
210	B	232	ASN	0	-0.021	-0.003	58.739	0.040	0.040	0.000	0.000	0.000	0.000
211	B	233	GLU	-1	-0.944	-0.961	61.544	4.830	4.830	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:21:ASP)