FMO DATABASE

FMODB ID: K9ZN3

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2223732.484041
FMO2-HF: Nuclear repulsion	2140279.012273
FMO2-HF: Total energy	-83453.471768
FMO2-MP2: Total energy	-83695.890607

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.
-67.577	-60.4	3.614	-4.146	-6.643	0.039

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 : -0.903 / q_NPA : -0.960

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	0.020	0.016	3.509	-0.454	2.174	0.016	-1.192	-1.452	0.007
4	B	24	MET	0	-0.001	0.009	5.499	-3.460	-3.460	0.000	0.000	0.000	0.000
5	B	25	THR	0	-0.007	-0.017	8.387	-0.059	-0.059	0.000	0.000	0.000	0.000
6	B	26	GLN	0	0.035	0.002	11.257	0.169	0.169	0.000	0.000	0.000	0.000
7	B	27	SER	0	0.000	-0.008	14.420	0.146	0.146	0.000	0.000	0.000	0.000
8	B	28	HIS	0	-0.008	0.018	16.444	-0.490	-0.490	0.000	0.000	0.000	0.000
9	B	29	LYS	1	0.998	1.005	14.498	-18.565	-18.565	0.000	0.000	0.000	0.000
10	B	30	PHE	0	0.015	0.013	19.222	0.043	0.043	0.000	0.000	0.000	0.000
11	B	31	MET	0	-0.026	0.004	20.378	0.021	0.021	0.000	0.000	0.000	0.000
12	B	32	SER	0	0.006	0.015	24.712	-0.073	-0.073	0.000	0.000	0.000	0.000
13	B	33	THR	0	0.017	0.010	28.424	-0.053	-0.053	0.000	0.000	0.000	0.000
14	B	34	SER	0	0.021	0.019	30.366	-0.100	-0.100	0.000	0.000	0.000	0.000
15	B	35	VAL	0	-0.008	-0.013	33.170	0.138	0.138	0.000	0.000	0.000	0.000
16	B	36	GLY	0	-0.019	-0.008	34.206	-0.238	-0.238	0.000	0.000	0.000	0.000
17	B	37	ASP	-1	-0.897	-0.937	32.495	8.747	8.747	0.000	0.000	0.000	0.000
18	B	38	ARG	1	0.941	0.980	27.714	-10.216	-10.216	0.000	0.000	0.000	0.000
19	B	39	VAL	0	-0.039	-0.019	25.087	0.004	0.004	0.000	0.000	0.000	0.000
20	B	40	SER	0	-0.022	-0.039	23.641	-0.024	-0.024	0.000	0.000	0.000	0.000
21	B	41	ILE	0	0.008	-0.013	18.123	0.021	0.021	0.000	0.000	0.000	0.000
22	B	42	THR	0	-0.015	0.004	18.349	0.264	0.264	0.000	0.000	0.000	0.000
23	B	43	CYS	0	-0.046	-0.005	12.169	0.638	0.638	0.000	0.000	0.000	0.000
24	B	44	LYS	1	0.949	0.989	12.879	-17.977	-17.977	0.000	0.000	0.000	0.000
25	B	45	ALA	0	0.014	-0.001	9.425	1.488	1.488	0.000	0.000	0.000	0.000
26	B	46	SER	0	-0.028	-0.010	6.209	-0.633	-0.633	0.000	0.000	0.000	0.000
27	B	47	GLN	0	0.004	-0.006	6.176	2.191	2.191	0.000	0.000	0.000	0.000
28	B	48	ASP	-1	-0.857	-0.928	9.521	18.897	18.897	0.000	0.000	0.000	0.000
29	B	49	VAL	0	-0.015	-0.016	8.666	1.779	1.779	0.000	0.000	0.000	0.000
30	B	50	SER	0	-0.001	0.009	11.279	-0.935	-0.935	0.000	0.000	0.000	0.000
31	B	51	THR	0	0.059	0.014	14.988	-0.129	-0.129	0.000	0.000	0.000	0.000
32	B	52	ALA	0	-0.019	0.014	12.116	-0.578	-0.578	0.000	0.000	0.000	0.000
33	B	53	VAL	0	-0.004	-0.008	12.033	1.960	1.960	0.000	0.000	0.000	0.000
34	B	54	ALA	0	-0.032	-0.014	13.404	-1.573	-1.573	0.000	0.000	0.000	0.000
35	B	55	TRP	0	0.002	-0.012	14.409	1.115	1.115	0.000	0.000	0.000	0.000
36	B	56	TYR	0	-0.021	-0.035	13.785	-1.266	-1.266	0.000	0.000	0.000	0.000
37	B	57	GLN	0	0.000	-0.009	17.908	0.063	0.063	0.000	0.000	0.000	0.000
38	B	58	GLN	0	-0.011	-0.020	18.475	0.507	0.507	0.000	0.000	0.000	0.000
39	B	59	LYS	1	0.924	0.984	21.047	-11.088	-11.088	0.000	0.000	0.000	0.000
40	B	60	PRO	0	0.047	0.013	24.074	0.385	0.385	0.000	0.000	0.000	0.000
41	B	61	GLY	0	0.010	0.010	24.727	-0.375	-0.375	0.000	0.000	0.000	0.000
42	B	62	GLN	0	-0.026	0.000	24.402	0.056	0.056	0.000	0.000	0.000	0.000
43	B	63	SER	0	0.001	-0.002	21.162	0.651	0.651	0.000	0.000	0.000	0.000
44	B	64	PRO	0	-0.011	-0.015	16.873	-0.501	-0.501	0.000	0.000	0.000	0.000
45	B	65	LYS	1	0.977	1.002	19.596	-11.829	-11.829	0.000	0.000	0.000	0.000
46	B	66	LEU	0	-0.007	0.002	17.636	0.247	0.247	0.000	0.000	0.000	0.000
47	B	67	LEU	0	-0.060	-0.032	19.936	-0.777	-0.777	0.000	0.000	0.000	0.000
48	B	68	ILE	0	0.014	0.010	19.410	-0.540	-0.540	0.000	0.000	0.000	0.000
49	B	69	TYR	0	0.016	0.003	17.739	1.029	1.029	0.000	0.000	0.000	0.000
50	B	70	SER	0	0.020	0.004	17.288	-0.749	-0.749	0.000	0.000	0.000	0.000
51	B	71	ALA	0	0.011	0.012	17.445	-0.686	-0.686	0.000	0.000	0.000	0.000
52	B	72	SER	0	-0.063	-0.047	18.415	-0.476	-0.476	0.000	0.000	0.000	0.000
53	B	73	TYR	0	-0.016	0.014	21.615	-0.833	-0.833	0.000	0.000	0.000	0.000
54	B	74	ARG	1	0.905	0.971	22.422	-10.012	-10.012	0.000	0.000	0.000	0.000
55	B	75	TYR	0	0.003	0.000	22.382	-0.211	-0.211	0.000	0.000	0.000	0.000
56	B	76	THR	0	0.055	0.006	24.412	-0.363	-0.363	0.000	0.000	0.000	0.000
57	B	77	GLY	0	-0.009	0.002	27.440	0.167	0.167	0.000	0.000	0.000	0.000
58	B	78	VAL	0	-0.093	-0.023	24.477	-0.124	-0.124	0.000	0.000	0.000	0.000
59	B	79	PRO	0	-0.004	-0.005	27.783	-0.169	-0.169	0.000	0.000	0.000	0.000
60	B	80	ASP	-1	-0.802	-0.922	28.776	9.788	9.788	0.000	0.000	0.000	0.000
61	B	81	ARG	1	0.755	0.870	29.076	-9.827	-9.827	0.000	0.000	0.000	0.000
62	B	82	PHE	0	-0.011	0.012	24.688	0.203	0.203	0.000	0.000	0.000	0.000
63	B	83	THR	0	-0.026	-0.025	25.033	-0.116	-0.116	0.000	0.000	0.000	0.000
64	B	84	GLY	0	0.032	0.015	21.070	0.358	0.358	0.000	0.000	0.000	0.000
65	B	85	SER	0	-0.030	-0.012	20.787	-0.550	-0.550	0.000	0.000	0.000	0.000
66	B	86	GLY	0	0.063	0.024	19.087	0.530	0.530	0.000	0.000	0.000	0.000
67	B	87	SER	0	-0.007	-0.025	17.484	0.305	0.305	0.000	0.000	0.000	0.000
68	B	88	GLY	0	0.029	0.035	15.156	-0.460	-0.460	0.000	0.000	0.000	0.000
69	B	89	THR	0	0.010	0.000	12.387	1.197	1.197	0.000	0.000	0.000	0.000
70	B	90	ASP	-1	-0.890	-0.922	13.927	17.350	17.350	0.000	0.000	0.000	0.000
71	B	91	PHE	0	-0.042	-0.022	13.206	-0.660	-0.660	0.000	0.000	0.000	0.000
72	B	92	THR	0	-0.028	-0.027	17.127	-0.071	-0.071	0.000	0.000	0.000	0.000
73	B	93	PHE	0	0.003	0.014	19.332	-0.237	-0.237	0.000	0.000	0.000	0.000
74	B	94	THR	0	-0.002	-0.008	20.910	-0.264	-0.264	0.000	0.000	0.000	0.000
75	B	95	ILE	0	-0.004	0.023	24.603	-0.020	-0.020	0.000	0.000	0.000	0.000
76	B	96	SER	0	-0.037	-0.036	27.144	-0.142	-0.142	0.000	0.000	0.000	0.000
77	B	97	SER	0	0.024	0.006	30.366	-0.286	-0.286	0.000	0.000	0.000	0.000
78	B	98	VAL	0	-0.025	-0.008	28.655	0.051	0.051	0.000	0.000	0.000	0.000
79	B	99	GLN	0	0.006	0.003	30.891	-0.471	-0.471	0.000	0.000	0.000	0.000
80	B	100	ALA	0	0.069	0.030	31.035	0.312	0.312	0.000	0.000	0.000	0.000
81	B	101	GLU	-1	-0.929	-0.968	30.456	9.793	9.793	0.000	0.000	0.000	0.000
82	B	102	ASP	-1	-0.798	-0.884	27.092	10.795	10.795	0.000	0.000	0.000	0.000
83	B	103	LEU	0	-0.011	0.027	26.156	0.549	0.549	0.000	0.000	0.000	0.000
84	B	104	ALA	0	-0.010	-0.018	22.815	0.017	0.017	0.000	0.000	0.000	0.000
85	B	105	VAL	0	-0.026	0.002	17.632	-0.114	-0.114	0.000	0.000	0.000	0.000
86	B	106	TYR	0	-0.013	-0.024	18.692	0.028	0.028	0.000	0.000	0.000	0.000
87	B	107	TYR	0	0.003	0.015	13.311	0.444	0.444	0.000	0.000	0.000	0.000
88	B	109	GLN	0	0.038	0.017	9.595	-0.429	-0.429	0.000	0.000	0.000	0.000
89	B	110	GLN	0	0.084	0.047	5.035	-6.114	-6.114	0.000	0.000	0.000	0.000
90	B	111	HIS	0	-0.037	-0.036	8.662	2.776	2.776	0.000	0.000	0.000	0.000
91	B	112	TYR	0	0.009	0.002	8.188	-1.872	-1.872	0.000	0.000	0.000	0.000
92	B	113	SER	0	-0.038	-0.014	4.974	1.196	1.276	-0.001	-0.002	-0.076	0.000
93	B	114	ILE	0	-0.051	-0.002	6.289	-1.044	-1.044	0.000	0.000	0.000	0.000
94	B	115	PRO	0	0.088	0.041	2.583	-10.384	-6.583	3.111	-2.682	-4.229	0.032
95	B	116	ARG	1	0.894	0.942	4.679	-30.307	-30.211	-0.001	-0.005	-0.090	0.000
96	B	117	THR	0	-0.016	-0.013	2.455	0.172	0.744	0.489	-0.265	-0.796	0.000
97	B	118	PHE	0	0.019	-0.004	5.777	-4.056	-4.056	0.000	0.000	0.000	0.000
98	B	119	GLY	0	0.036	0.008	8.195	1.644	1.644	0.000	0.000	0.000	0.000
99	B	120	GLY	0	-0.072	-0.044	10.532	-0.102	-0.102	0.000	0.000	0.000	0.000
100	B	121	GLY	0	-0.002	-0.005	12.426	-0.860	-0.860	0.000	0.000	0.000	0.000
101	B	122	THR	0	-0.057	-0.049	15.468	0.054	0.054	0.000	0.000	0.000	0.000
102	B	123	LYS	1	0.881	0.948	18.738	-12.328	-12.328	0.000	0.000	0.000	0.000
103	B	124	LEU	0	-0.024	-0.007	21.894	-0.212	-0.212	0.000	0.000	0.000	0.000
104	B	125	GLU	-1	-0.937	-0.973	24.901	10.985	10.985	0.000	0.000	0.000	0.000
105	B	126	ILE	0	0.000	0.002	27.996	-0.094	-0.094	0.000	0.000	0.000	0.000
106	B	127	LYS	1	0.965	0.992	31.274	-8.522	-8.522	0.000	0.000	0.000	0.000
107	B	128	ARG	1	0.868	0.920	34.102	-7.983	-7.983	0.000	0.000	0.000	0.000
108	B	129	ALA	0	-0.004	-0.007	37.382	-0.005	-0.005	0.000	0.000	0.000	0.000
109	B	130	ASP	-1	-0.815	-0.898	40.487	7.651	7.651	0.000	0.000	0.000	0.000
110	B	131	ALA	0	-0.040	-0.024	41.551	-0.138	-0.138	0.000	0.000	0.000	0.000
111	B	132	ALA	0	0.041	0.021	42.678	0.135	0.135	0.000	0.000	0.000	0.000
112	B	133	PRO	0	-0.036	0.004	42.925	0.030	0.030	0.000	0.000	0.000	0.000
113	B	134	THR	0	0.026	0.005	44.433	-0.241	-0.241	0.000	0.000	0.000	0.000
114	B	135	VAL	0	-0.028	-0.022	45.489	0.133	0.133	0.000	0.000	0.000	0.000
115	B	136	SER	0	-0.036	-0.013	46.908	-0.204	-0.204	0.000	0.000	0.000	0.000
116	B	137	ILE	0	-0.003	0.002	47.351	0.155	0.155	0.000	0.000	0.000	0.000
117	B	138	PHE	0	-0.021	-0.010	46.547	-0.099	-0.099	0.000	0.000	0.000	0.000
118	B	139	PRO	0	0.022	0.014	49.541	0.093	0.093	0.000	0.000	0.000	0.000
119	B	140	PRO	0	0.006	0.002	49.688	0.086	0.086	0.000	0.000	0.000	0.000
120	B	141	SER	0	0.031	0.028	49.211	-0.128	-0.128	0.000	0.000	0.000	0.000
121	B	142	SER	0	0.048	0.014	51.494	-0.032	-0.032	0.000	0.000	0.000	0.000
122	B	143	GLU	-1	-0.869	-0.942	50.071	6.226	6.226	0.000	0.000	0.000	0.000
123	B	144	GLN	0	0.037	-0.005	45.761	-0.045	-0.045	0.000	0.000	0.000	0.000
124	B	145	LEU	0	0.031	0.015	49.771	-0.007	-0.007	0.000	0.000	0.000	0.000
125	B	146	THR	0	-0.073	-0.032	52.967	-0.114	-0.114	0.000	0.000	0.000	0.000
126	B	147	SER	0	-0.073	-0.038	49.018	0.005	0.005	0.000	0.000	0.000	0.000
127	B	148	GLY	0	-0.014	-0.008	50.428	0.056	0.056	0.000	0.000	0.000	0.000
128	B	149	GLY	0	-0.019	-0.005	48.298	0.059	0.059	0.000	0.000	0.000	0.000
129	B	150	ALA	0	0.014	-0.010	48.687	-0.117	-0.117	0.000	0.000	0.000	0.000
130	B	151	SER	0	-0.022	0.015	44.443	0.061	0.061	0.000	0.000	0.000	0.000
131	B	152	VAL	0	-0.016	0.010	46.823	-0.092	-0.092	0.000	0.000	0.000	0.000
132	B	153	VAL	0	0.017	0.015	43.576	0.150	0.150	0.000	0.000	0.000	0.000
133	B	154	CYS	0	-0.063	-0.016	44.438	-0.118	-0.118	0.000	0.000	0.000	0.000
134	B	155	PHE	0	-0.022	-0.008	41.031	0.228	0.228	0.000	0.000	0.000	0.000
135	B	156	LEU	0	0.005	-0.006	41.576	-0.215	-0.215	0.000	0.000	0.000	0.000
136	B	157	ASN	0	0.043	-0.005	40.774	0.378	0.378	0.000	0.000	0.000	0.000
137	B	158	ASN	0	-0.022	-0.027	39.662	-0.265	-0.265	0.000	0.000	0.000	0.000
138	B	159	PHE	0	-0.011	0.006	37.891	-0.157	-0.157	0.000	0.000	0.000	0.000
139	B	160	TYR	0	0.043	0.024	33.455	0.252	0.252	0.000	0.000	0.000	0.000
140	B	161	PRO	0	0.005	0.003	36.336	-0.221	-0.221	0.000	0.000	0.000	0.000
141	B	162	LYS	1	1.016	1.000	29.684	-10.387	-10.387	0.000	0.000	0.000	0.000
142	B	163	ASP	-1	-0.910	-0.938	35.580	8.729	8.729	0.000	0.000	0.000	0.000
143	B	164	ILE	0	-0.045	-0.028	37.403	-0.230	-0.230	0.000	0.000	0.000	0.000
144	B	165	ASN	0	-0.038	-0.013	39.887	-0.006	-0.006	0.000	0.000	0.000	0.000
145	B	166	VAL	0	0.034	0.011	41.813	-0.135	-0.135	0.000	0.000	0.000	0.000
146	B	167	LYS	1	0.871	0.956	44.239	-6.461	-6.461	0.000	0.000	0.000	0.000
147	B	168	TRP	0	0.032	0.001	44.213	-0.174	-0.174	0.000	0.000	0.000	0.000
148	B	169	LYS	1	0.801	0.885	48.714	-6.029	-6.029	0.000	0.000	0.000	0.000
149	B	170	ILE	0	0.009	-0.004	50.798	0.014	0.014	0.000	0.000	0.000	0.000
150	B	171	ASP	-1	-0.767	-0.886	54.398	5.416	5.416	0.000	0.000	0.000	0.000
151	B	172	GLY	0	-0.018	-0.006	56.984	-0.057	-0.057	0.000	0.000	0.000	0.000
152	B	173	SER	0	-0.015	-0.006	53.974	0.010	0.010	0.000	0.000	0.000	0.000
153	B	174	GLU	-1	-0.899	-0.949	47.927	6.646	6.646	0.000	0.000	0.000	0.000
154	B	175	ARG	1	0.802	0.878	47.291	-6.603	-6.603	0.000	0.000	0.000	0.000
155	B	176	GLN	0	0.042	0.005	44.634	0.199	0.199	0.000	0.000	0.000	0.000
156	B	177	ASN	0	0.014	0.007	44.013	0.256	0.256	0.000	0.000	0.000	0.000
157	B	178	GLY	0	0.051	0.036	42.979	-0.147	-0.147	0.000	0.000	0.000	0.000
158	B	179	VAL	0	-0.011	0.012	41.390	-0.004	-0.004	0.000	0.000	0.000	0.000
159	B	180	LEU	0	-0.015	0.004	36.250	0.201	0.201	0.000	0.000	0.000	0.000
160	B	181	ASN	0	0.053	0.040	37.260	-0.295	-0.295	0.000	0.000	0.000	0.000
161	B	182	SER	0	-0.015	-0.001	33.788	0.354	0.354	0.000	0.000	0.000	0.000
162	B	183	TRP	0	-0.018	-0.013	32.775	-0.165	-0.165	0.000	0.000	0.000	0.000
163	B	184	THR	0	0.007	-0.003	32.258	0.167	0.167	0.000	0.000	0.000	0.000
164	B	185	ASP	-1	-0.892	-0.960	27.149	11.509	11.509	0.000	0.000	0.000	0.000
165	B	186	GLN	0	-0.057	-0.054	29.922	-0.020	-0.020	0.000	0.000	0.000	0.000
166	B	187	ASP	-1	-0.791	-0.892	31.269	8.900	8.900	0.000	0.000	0.000	0.000
167	B	188	SER	0	-0.025	-0.016	31.208	-0.089	-0.089	0.000	0.000	0.000	0.000
168	B	189	LYS	1	0.898	0.939	32.590	-8.246	-8.246	0.000	0.000	0.000	0.000
169	B	190	ASP	-1	-0.795	-0.883	36.182	8.066	8.066	0.000	0.000	0.000	0.000
170	B	191	SER	0	-0.007	-0.009	33.776	-0.125	-0.125	0.000	0.000	0.000	0.000
171	B	192	THR	0	-0.114	-0.052	34.775	0.042	0.042	0.000	0.000	0.000	0.000
172	B	193	TYR	0	0.005	-0.002	30.457	0.240	0.240	0.000	0.000	0.000	0.000
173	B	194	SER	0	0.048	0.042	35.906	-0.388	-0.388	0.000	0.000	0.000	0.000
174	B	195	MET	0	-0.067	-0.002	36.299	0.295	0.295	0.000	0.000	0.000	0.000
175	B	196	SER	0	0.009	0.006	37.973	-0.217	-0.217	0.000	0.000	0.000	0.000
176	B	197	SER	0	-0.002	-0.025	39.060	0.125	0.125	0.000	0.000	0.000	0.000
177	B	198	THR	0	0.027	0.003	40.765	-0.218	-0.218	0.000	0.000	0.000	0.000
178	B	199	LEU	0	0.011	0.017	42.496	0.119	0.119	0.000	0.000	0.000	0.000
179	B	200	THR	0	-0.013	-0.012	42.840	-0.106	-0.106	0.000	0.000	0.000	0.000
180	B	201	LEU	0	-0.062	-0.026	45.392	-0.003	-0.003	0.000	0.000	0.000	0.000
181	B	202	THR	0	0.060	0.021	48.560	0.039	0.039	0.000	0.000	0.000	0.000
182	B	203	LYS	1	0.927	0.976	50.498	-5.753	-5.753	0.000	0.000	0.000	0.000
183	B	204	ASP	-1	-0.864	-0.933	53.262	5.669	5.669	0.000	0.000	0.000	0.000
184	B	205	GLU	-1	-0.955	-0.986	51.135	6.123	6.123	0.000	0.000	0.000	0.000
185	B	206	TYR	0	0.062	0.016	52.401	-0.071	-0.071	0.000	0.000	0.000	0.000
186	B	207	GLU	-1	-0.837	-0.921	54.247	5.550	5.550	0.000	0.000	0.000	0.000
187	B	208	ARG	1	0.830	0.943	54.547	-5.851	-5.851	0.000	0.000	0.000	0.000
188	B	209	HIS	1	0.834	0.921	55.772	-5.692	-5.692	0.000	0.000	0.000	0.000
189	B	210	ASN	0	0.040	0.030	58.482	0.026	0.026	0.000	0.000	0.000	0.000
190	B	211	SER	0	0.037	0.035	57.001	0.030	0.030	0.000	0.000	0.000	0.000
191	B	212	TYR	0	-0.060	-0.053	51.991	0.118	0.118	0.000	0.000	0.000	0.000
192	B	213	THR	0	0.002	-0.054	52.267	-0.059	-0.059	0.000	0.000	0.000	0.000
193	B	215	GLU	-1	-0.815	-0.916	48.673	6.009	6.009	0.000	0.000	0.000	0.000
194	B	216	ALA	0	0.021	0.009	45.263	0.151	0.151	0.000	0.000	0.000	0.000
195	B	217	THR	0	-0.003	-0.002	45.407	-0.196	-0.196	0.000	0.000	0.000	0.000
196	B	218	HIS	0	0.067	0.012	39.958	-0.003	-0.003	0.000	0.000	0.000	0.000
197	B	219	LYS	1	0.892	0.938	40.769	-7.550	-7.550	0.000	0.000	0.000	0.000
198	B	220	THR	0	-0.066	-0.047	43.863	-0.149	-0.149	0.000	0.000	0.000	0.000
199	B	221	SER	0	0.004	0.003	46.227	-0.173	-0.173	0.000	0.000	0.000	0.000
200	B	222	THR	0	0.006	0.011	48.780	0.082	0.082	0.000	0.000	0.000	0.000
201	B	223	SER	0	-0.045	-0.016	51.072	-0.085	-0.085	0.000	0.000	0.000	0.000
202	B	224	PRO	0	0.005	0.001	49.662	0.074	0.074	0.000	0.000	0.000	0.000
203	B	225	ILE	0	0.002	0.006	47.461	-0.141	-0.141	0.000	0.000	0.000	0.000
204	B	226	VAL	0	0.002	0.010	49.947	0.114	0.114	0.000	0.000	0.000	0.000
205	B	227	LYS	1	0.897	0.955	50.567	-6.231	-6.231	0.000	0.000	0.000	0.000
206	B	228	SER	0	0.054	0.043	52.400	0.068	0.068	0.000	0.000	0.000	0.000
207	B	229	PHE	0	-0.014	0.014	51.782	-0.022	-0.022	0.000	0.000	0.000	0.000
208	B	230	ASN	0	-0.010	-0.015	56.589	0.057	0.057	0.000	0.000	0.000	0.000
209	B	231	ARG	1	0.865	0.927	57.060	-5.428	-5.428	0.000	0.000	0.000	0.000
210	B	232	ASN	0	-0.057	-0.017	58.914	0.012	0.012	0.000	0.000	0.000	0.000
211	B	233	GLU	-1	-0.933	-0.958	61.720	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)