FMO DATABASE

FMODB ID: 4924N

Calculation Name: 3C98-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3C98

Chain ID: B

ChEMBL ID:

UniProt ID: P32851

Base Structure: X-ray

Registration Date: 2023-09-20

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	230
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2590056.812882
FMO2-HF: Nuclear repulsion	2494397.30539
FMO2-HF: Total energy	-95659.507491
FMO2-MP2: Total energy	-95933.070039

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:2:LYS)

Summations of interaction energy for fragment #1(B:2:LYS)

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.
-75.056	-73.723	-0.012	-0.477	-0.844	0.001

Interaction energy analysis for fragmet #1(B:2:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.939 / q_NPA : 0.947

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	4	ARG	1	0.932	0.962	3.802	32.693	34.026	-0.012	-0.477	-0.844	0.001
4	B	5	THR	0	0.031	-0.011	6.416	2.731	2.731	0.000	0.000	0.000	0.000
5	B	6	GLN	0	-0.018	-0.010	9.106	1.477	1.477	0.000	0.000	0.000	0.000
6	B	7	GLU	-1	-0.950	-0.987	8.225	-24.294	-24.294	0.000	0.000	0.000	0.000
7	B	8	LEU	0	-0.018	0.003	11.841	1.055	1.055	0.000	0.000	0.000	0.000
8	B	9	ARG	1	0.912	0.973	14.061	15.992	15.992	0.000	0.000	0.000	0.000
9	B	27	ASP	-1	-0.965	-0.981	33.415	-9.025	-9.025	0.000	0.000	0.000	0.000
10	B	28	ARG	1	0.858	0.939	28.011	10.149	10.149	0.000	0.000	0.000	0.000
11	B	29	PHE	0	0.002	-0.010	29.137	0.259	0.259	0.000	0.000	0.000	0.000
12	B	30	MET	0	-0.041	-0.028	31.045	-0.265	-0.265	0.000	0.000	0.000	0.000
13	B	31	ASP	-1	-0.835	-0.921	32.873	-9.284	-9.284	0.000	0.000	0.000	0.000
14	B	32	GLU	-1	-0.859	-0.932	33.864	-7.933	-7.933	0.000	0.000	0.000	0.000
15	B	33	PHE	0	-0.043	-0.023	31.748	0.068	0.068	0.000	0.000	0.000	0.000
16	B	34	PHE	0	-0.012	-0.032	28.547	-0.207	-0.207	0.000	0.000	0.000	0.000
17	B	35	GLU	-1	-0.882	-0.912	32.260	-8.675	-8.675	0.000	0.000	0.000	0.000
18	B	36	GLN	0	-0.028	-0.019	34.753	0.028	0.028	0.000	0.000	0.000	0.000
19	B	37	VAL	0	-0.020	-0.006	29.464	-0.013	-0.013	0.000	0.000	0.000	0.000
20	B	38	GLU	-1	-0.937	-0.973	29.238	-10.632	-10.632	0.000	0.000	0.000	0.000
21	B	39	GLU	-1	-0.896	-0.941	31.773	-8.171	-8.171	0.000	0.000	0.000	0.000
22	B	40	ILE	0	-0.032	-0.028	33.829	0.145	0.145	0.000	0.000	0.000	0.000
23	B	41	ARG	1	0.894	0.946	24.687	11.849	11.849	0.000	0.000	0.000	0.000
24	B	42	GLY	0	0.054	0.034	31.536	-0.075	-0.075	0.000	0.000	0.000	0.000
25	B	43	PHE	0	-0.058	-0.041	33.505	0.174	0.174	0.000	0.000	0.000	0.000
26	B	44	ILE	0	-0.008	-0.003	31.651	0.134	0.134	0.000	0.000	0.000	0.000
27	B	45	ASP	-1	-0.865	-0.934	29.527	-10.874	-10.874	0.000	0.000	0.000	0.000
28	B	46	LYS	1	0.878	0.950	32.388	8.492	8.492	0.000	0.000	0.000	0.000
29	B	47	ILE	0	-0.018	-0.012	35.818	0.187	0.187	0.000	0.000	0.000	0.000
30	B	48	ALA	0	0.018	0.000	32.132	0.138	0.138	0.000	0.000	0.000	0.000
31	B	49	GLU	-1	-0.901	-0.941	33.849	-8.929	-8.929	0.000	0.000	0.000	0.000
32	B	50	ASN	0	0.012	-0.013	34.905	0.094	0.094	0.000	0.000	0.000	0.000
33	B	51	VAL	0	-0.014	-0.002	36.100	0.236	0.236	0.000	0.000	0.000	0.000
34	B	52	GLU	-1	-0.900	-0.954	32.912	-9.375	-9.375	0.000	0.000	0.000	0.000
35	B	53	GLU	-1	-0.891	-0.947	36.337	-8.073	-8.073	0.000	0.000	0.000	0.000
36	B	54	VAL	0	-0.024	-0.017	39.319	0.209	0.209	0.000	0.000	0.000	0.000
37	B	55	LYS	1	0.894	0.960	35.122	9.152	9.152	0.000	0.000	0.000	0.000
38	B	56	ARG	1	0.875	0.937	37.257	8.296	8.296	0.000	0.000	0.000	0.000
39	B	57	LYS	1	0.913	0.964	40.779	7.285	7.285	0.000	0.000	0.000	0.000
40	B	58	HIS	1	0.907	0.975	42.517	7.397	7.397	0.000	0.000	0.000	0.000
41	B	59	SER	0	0.014	-0.003	41.531	0.156	0.156	0.000	0.000	0.000	0.000
42	B	60	ALA	0	-0.014	0.002	44.440	0.125	0.125	0.000	0.000	0.000	0.000
43	B	61	ILE	0	0.044	0.022	46.465	0.157	0.157	0.000	0.000	0.000	0.000
44	B	62	LEU	0	-0.020	-0.022	46.196	0.154	0.154	0.000	0.000	0.000	0.000
45	B	63	ALA	0	-0.051	-0.010	47.078	0.067	0.067	0.000	0.000	0.000	0.000
46	B	64	SER	0	-0.029	-0.007	49.154	0.115	0.115	0.000	0.000	0.000	0.000
47	B	65	PRO	0	-0.007	-0.011	52.587	0.013	0.013	0.000	0.000	0.000	0.000
48	B	66	ASN	0	-0.016	-0.020	55.888	0.083	0.083	0.000	0.000	0.000	0.000
49	B	67	PRO	0	-0.062	-0.012	52.318	0.001	0.001	0.000	0.000	0.000	0.000
50	B	68	ASP	-1	-0.815	-0.911	52.400	-6.053	-6.053	0.000	0.000	0.000	0.000
51	B	69	GLU	-1	-0.904	-0.969	54.257	-5.683	-5.683	0.000	0.000	0.000	0.000
52	B	70	LYS	1	0.932	0.986	50.458	6.221	6.221	0.000	0.000	0.000	0.000
53	B	71	THR	0	-0.057	-0.046	48.614	-0.121	-0.121	0.000	0.000	0.000	0.000
54	B	72	LYS	1	0.962	0.980	49.267	5.672	5.672	0.000	0.000	0.000	0.000
55	B	73	GLU	-1	-0.917	-0.942	51.375	-5.925	-5.925	0.000	0.000	0.000	0.000
56	B	74	GLU	-1	-0.928	-0.989	46.921	-6.844	-6.844	0.000	0.000	0.000	0.000
57	B	75	LEU	0	-0.041	-0.021	45.582	-0.167	-0.167	0.000	0.000	0.000	0.000
58	B	76	GLU	-1	-0.852	-0.947	47.108	-6.115	-6.115	0.000	0.000	0.000	0.000
59	B	77	GLU	-1	-0.931	-0.949	47.247	-6.522	-6.522	0.000	0.000	0.000	0.000
60	B	78	LEU	0	-0.014	-0.010	41.831	-0.120	-0.120	0.000	0.000	0.000	0.000
61	B	79	MET	0	-0.025	-0.007	44.076	-0.154	-0.154	0.000	0.000	0.000	0.000
62	B	80	SER	0	0.002	0.007	45.920	-0.011	-0.011	0.000	0.000	0.000	0.000
63	B	81	ASP	-1	-0.882	-0.941	43.085	-7.162	-7.162	0.000	0.000	0.000	0.000
64	B	82	ILE	0	-0.049	-0.027	40.518	-0.145	-0.145	0.000	0.000	0.000	0.000
65	B	83	LYS	1	0.932	0.990	42.394	6.399	6.399	0.000	0.000	0.000	0.000
66	B	84	LYS	1	0.909	0.943	44.967	6.427	6.427	0.000	0.000	0.000	0.000
67	B	85	THR	0	-0.053	-0.028	39.258	-0.003	-0.003	0.000	0.000	0.000	0.000
68	B	86	ALA	0	0.058	0.029	40.541	-0.143	-0.143	0.000	0.000	0.000	0.000
69	B	87	ASN	0	-0.025	-0.016	41.610	-0.084	-0.084	0.000	0.000	0.000	0.000
70	B	88	LYS	1	0.923	0.972	41.825	7.418	7.418	0.000	0.000	0.000	0.000
71	B	89	VAL	0	0.026	0.031	36.813	-0.020	-0.020	0.000	0.000	0.000	0.000
72	B	90	ARG	1	0.897	0.948	39.612	6.947	6.947	0.000	0.000	0.000	0.000
73	B	91	SER	0	-0.037	-0.015	41.560	-0.001	-0.001	0.000	0.000	0.000	0.000
74	B	92	LYS	1	0.915	0.948	39.088	7.942	7.942	0.000	0.000	0.000	0.000
75	B	93	LEU	0	0.014	0.007	35.131	-0.075	-0.075	0.000	0.000	0.000	0.000
76	B	94	LYS	1	0.910	0.963	38.866	7.272	7.272	0.000	0.000	0.000	0.000
77	B	95	SER	0	-0.022	-0.005	41.772	0.033	0.033	0.000	0.000	0.000	0.000
78	B	96	ILE	0	-0.004	-0.014	35.625	0.011	0.011	0.000	0.000	0.000	0.000
79	B	97	GLU	-1	-0.864	-0.930	39.297	-7.737	-7.737	0.000	0.000	0.000	0.000
80	B	98	GLN	0	0.028	0.004	40.169	-0.004	-0.004	0.000	0.000	0.000	0.000
81	B	99	SER	0	-0.044	-0.010	40.388	-0.010	-0.010	0.000	0.000	0.000	0.000
82	B	100	ILE	0	-0.011	-0.007	35.831	-0.042	-0.042	0.000	0.000	0.000	0.000
83	B	101	GLU	-1	-0.906	-0.942	39.817	-7.213	-7.213	0.000	0.000	0.000	0.000
84	B	102	GLN	0	-0.029	-0.015	42.885	0.094	0.094	0.000	0.000	0.000	0.000
85	B	103	GLU	-1	-0.898	-0.957	39.716	-7.706	-7.706	0.000	0.000	0.000	0.000
86	B	104	GLU	-1	-0.861	-0.941	38.541	-8.194	-8.194	0.000	0.000	0.000	0.000
87	B	105	GLY	0	-0.012	0.009	41.948	0.081	0.081	0.000	0.000	0.000	0.000
88	B	106	LEU	0	-0.112	-0.052	44.156	0.190	0.190	0.000	0.000	0.000	0.000
89	B	107	ASN	0	-0.055	-0.031	43.019	-0.127	-0.127	0.000	0.000	0.000	0.000
90	B	108	ARG	1	0.827	0.929	39.645	7.412	7.412	0.000	0.000	0.000	0.000
91	B	109	SER	0	0.059	0.023	36.264	-0.212	-0.212	0.000	0.000	0.000	0.000
92	B	110	SER	0	-0.034	-0.030	33.943	0.015	0.015	0.000	0.000	0.000	0.000
93	B	111	ALA	0	0.025	0.001	29.493	-0.082	-0.082	0.000	0.000	0.000	0.000
94	B	112	ASP	-1	-0.828	-0.894	31.133	-9.176	-9.176	0.000	0.000	0.000	0.000
95	B	113	LEU	0	0.049	0.025	33.570	-0.078	-0.078	0.000	0.000	0.000	0.000
96	B	114	ARG	1	0.993	0.987	26.653	11.185	11.185	0.000	0.000	0.000	0.000
97	B	115	ILE	0	-0.006	0.006	27.861	-0.189	-0.189	0.000	0.000	0.000	0.000
98	B	116	ARG	1	0.891	0.933	30.112	8.610	8.610	0.000	0.000	0.000	0.000
99	B	117	LYS	1	0.936	0.964	32.625	8.807	8.807	0.000	0.000	0.000	0.000
100	B	118	THR	0	-0.014	-0.019	27.714	-0.103	-0.103	0.000	0.000	0.000	0.000
101	B	119	GLN	0	0.013	-0.001	26.375	-0.052	-0.052	0.000	0.000	0.000	0.000
102	B	120	HIS	0	0.001	0.018	29.896	-0.182	-0.182	0.000	0.000	0.000	0.000
103	B	121	SER	0	0.058	0.040	30.278	0.127	0.127	0.000	0.000	0.000	0.000
104	B	122	THR	0	0.002	-0.010	25.917	-0.011	-0.011	0.000	0.000	0.000	0.000
105	B	123	LEU	0	-0.008	-0.008	28.937	0.018	0.018	0.000	0.000	0.000	0.000
106	B	124	SER	0	0.007	-0.010	31.367	0.267	0.267	0.000	0.000	0.000	0.000
107	B	125	ARG	1	0.914	0.960	29.207	10.426	10.426	0.000	0.000	0.000	0.000
108	B	126	LYS	1	0.905	0.958	25.374	11.873	11.873	0.000	0.000	0.000	0.000
109	B	127	PHE	0	0.021	0.000	30.566	0.144	0.144	0.000	0.000	0.000	0.000
110	B	128	VAL	0	0.041	0.011	34.286	0.184	0.184	0.000	0.000	0.000	0.000
111	B	129	GLU	-1	-0.938	-0.965	28.287	-11.144	-11.144	0.000	0.000	0.000	0.000
112	B	130	VAL	0	-0.013	-0.010	32.004	0.087	0.087	0.000	0.000	0.000	0.000
113	B	131	MET	0	-0.014	-0.010	34.084	0.181	0.181	0.000	0.000	0.000	0.000
114	B	132	SER	0	-0.010	0.004	35.005	0.338	0.338	0.000	0.000	0.000	0.000
115	B	133	GLU	-1	-0.851	-0.925	33.653	-9.197	-9.197	0.000	0.000	0.000	0.000
116	B	134	TYR	0	-0.036	-0.015	35.787	0.188	0.188	0.000	0.000	0.000	0.000
117	B	135	ASN	0	0.018	-0.003	39.031	0.385	0.385	0.000	0.000	0.000	0.000
118	B	136	ALA	0	0.009	0.005	37.507	0.199	0.199	0.000	0.000	0.000	0.000
119	B	137	THR	0	-0.038	-0.020	38.115	0.068	0.068	0.000	0.000	0.000	0.000
120	B	138	GLN	0	-0.018	-0.021	40.344	0.147	0.147	0.000	0.000	0.000	0.000
121	B	139	SER	0	-0.009	-0.005	42.482	0.232	0.232	0.000	0.000	0.000	0.000
122	B	140	ASP	-1	-0.857	-0.927	41.134	-7.624	-7.624	0.000	0.000	0.000	0.000
123	B	141	TYR	0	-0.118	-0.064	43.267	0.099	0.099	0.000	0.000	0.000	0.000
124	B	142	ARG	1	0.879	0.940	45.535	6.362	6.362	0.000	0.000	0.000	0.000
125	B	143	GLU	-1	-0.906	-0.941	46.049	-6.460	-6.460	0.000	0.000	0.000	0.000
126	B	144	ARG	1	0.896	0.946	42.049	7.597	7.597	0.000	0.000	0.000	0.000
127	B	145	CYS	0	-0.076	-0.025	48.056	0.138	0.138	0.000	0.000	0.000	0.000
128	B	146	LYS	1	0.963	0.991	51.173	6.269	6.269	0.000	0.000	0.000	0.000
129	B	147	GLY	0	0.034	0.017	51.105	0.110	0.110	0.000	0.000	0.000	0.000
130	B	148	ARG	1	0.841	0.920	50.317	6.293	6.293	0.000	0.000	0.000	0.000
131	B	149	ILE	0	0.023	0.004	54.050	0.110	0.110	0.000	0.000	0.000	0.000
132	B	150	GLN	0	0.052	0.031	54.913	0.186	0.186	0.000	0.000	0.000	0.000
133	B	151	ARG	1	0.880	0.936	54.653	5.700	5.700	0.000	0.000	0.000	0.000
134	B	152	GLN	0	-0.025	-0.018	56.721	0.188	0.188	0.000	0.000	0.000	0.000
135	B	153	LEU	0	0.024	0.019	59.902	0.131	0.131	0.000	0.000	0.000	0.000
136	B	154	GLU	-1	-0.840	-0.911	58.620	-5.461	-5.461	0.000	0.000	0.000	0.000
137	B	155	ILE	0	-0.111	-0.039	59.840	0.071	0.071	0.000	0.000	0.000	0.000
138	B	156	THR	0	-0.107	-0.067	63.069	0.098	0.098	0.000	0.000	0.000	0.000
139	B	157	GLY	0	0.004	0.009	65.349	0.091	0.091	0.000	0.000	0.000	0.000
140	B	158	ARG	1	0.876	0.953	64.649	5.018	5.018	0.000	0.000	0.000	0.000
141	B	159	THR	0	0.019	0.002	61.821	-0.043	-0.043	0.000	0.000	0.000	0.000
142	B	160	THR	0	-0.008	-0.015	59.968	0.080	0.080	0.000	0.000	0.000	0.000
143	B	161	THR	0	0.009	0.020	58.633	-0.124	-0.124	0.000	0.000	0.000	0.000
144	B	162	SER	0	-0.003	-0.025	52.867	0.021	0.021	0.000	0.000	0.000	0.000
145	B	163	GLU	-1	-0.902	-0.961	56.018	-5.616	-5.616	0.000	0.000	0.000	0.000
146	B	164	GLU	-1	-0.862	-0.920	57.588	-5.042	-5.042	0.000	0.000	0.000	0.000
147	B	165	LEU	0	-0.057	-0.038	56.070	0.050	0.050	0.000	0.000	0.000	0.000
148	B	166	GLU	-1	-0.814	-0.922	53.319	-6.063	-6.063	0.000	0.000	0.000	0.000
149	B	167	ASP	-1	-0.803	-0.886	57.393	-5.282	-5.282	0.000	0.000	0.000	0.000
150	B	168	MET	0	-0.159	-0.083	60.846	0.065	0.065	0.000	0.000	0.000	0.000
151	B	169	LEU	0	-0.065	-0.037	55.327	0.015	0.015	0.000	0.000	0.000	0.000
152	B	170	GLU	-1	-0.952	-0.963	57.146	-5.641	-5.641	0.000	0.000	0.000	0.000
153	B	171	SER	0	-0.085	-0.038	58.660	0.073	0.073	0.000	0.000	0.000	0.000
154	B	172	GLY	0	0.022	0.018	61.959	0.043	0.043	0.000	0.000	0.000	0.000
155	B	173	ASN	0	-0.001	-0.020	62.813	0.100	0.100	0.000	0.000	0.000	0.000
156	B	174	PRO	0	-0.057	-0.026	64.934	-0.052	-0.052	0.000	0.000	0.000	0.000
157	B	175	ALA	0	0.031	0.012	65.413	-0.060	-0.060	0.000	0.000	0.000	0.000
158	B	176	ILE	0	-0.020	0.006	63.310	0.096	0.096	0.000	0.000	0.000	0.000
159	B	177	PHE	0	0.064	0.025	59.563	0.030	0.030	0.000	0.000	0.000	0.000
160	B	178	ALA	0	-0.073	-0.047	65.298	0.032	0.032	0.000	0.000	0.000	0.000
161	B	179	SER	0	-0.021	0.001	68.238	0.082	0.082	0.000	0.000	0.000	0.000
162	B	180	GLY	0	0.011	0.015	69.344	0.073	0.073	0.000	0.000	0.000	0.000
163	B	181	ILE	0	-0.040	-0.016	66.057	0.053	0.053	0.000	0.000	0.000	0.000
164	B	182	ILE	0	0.057	0.030	69.811	0.041	0.041	0.000	0.000	0.000	0.000
165	B	183	MET	0	-0.061	-0.062	70.701	-0.081	-0.081	0.000	0.000	0.000	0.000
166	B	184	ASP	-1	-0.927	-0.947	72.496	-4.275	-4.275	0.000	0.000	0.000	0.000
167	B	185	SER	0	0.040	0.023	69.449	-0.027	-0.027	0.000	0.000	0.000	0.000
168	B	186	SER	0	0.037	0.002	68.540	-0.020	-0.020	0.000	0.000	0.000	0.000
169	B	187	ILE	0	0.012	0.000	64.111	-0.068	-0.068	0.000	0.000	0.000	0.000
170	B	188	SER	0	0.017	0.008	65.125	-0.091	-0.091	0.000	0.000	0.000	0.000
171	B	189	LYS	1	0.921	0.958	67.186	4.663	4.663	0.000	0.000	0.000	0.000
172	B	190	GLN	0	0.008	0.022	60.009	0.025	0.025	0.000	0.000	0.000	0.000
173	B	191	ALA	0	0.029	0.008	61.243	-0.079	-0.079	0.000	0.000	0.000	0.000
174	B	192	LEU	0	0.001	0.005	61.599	-0.041	-0.041	0.000	0.000	0.000	0.000
175	B	193	SER	0	0.003	0.001	61.505	-0.007	-0.007	0.000	0.000	0.000	0.000
176	B	194	GLU	-1	-0.861	-0.931	55.194	-5.867	-5.867	0.000	0.000	0.000	0.000
177	B	195	ILE	0	-0.026	-0.020	58.112	-0.091	-0.091	0.000	0.000	0.000	0.000
178	B	196	GLU	-1	-0.871	-0.939	59.251	-5.301	-5.301	0.000	0.000	0.000	0.000
179	B	197	THR	0	-0.045	-0.011	55.366	-0.059	-0.059	0.000	0.000	0.000	0.000
180	B	198	ARG	1	0.757	0.864	51.966	5.979	5.979	0.000	0.000	0.000	0.000
181	B	199	HIS	0	0.070	0.046	54.694	-0.175	-0.175	0.000	0.000	0.000	0.000
182	B	200	SER	0	-0.007	0.003	56.803	-0.062	-0.062	0.000	0.000	0.000	0.000
183	B	201	GLU	-1	-0.881	-0.965	50.968	-6.345	-6.345	0.000	0.000	0.000	0.000
184	B	202	ILE	0	0.015	0.001	51.799	-0.122	-0.122	0.000	0.000	0.000	0.000
185	B	203	ILE	0	0.044	0.035	52.974	-0.036	-0.036	0.000	0.000	0.000	0.000
186	B	204	LYS	1	0.827	0.915	52.568	5.852	5.852	0.000	0.000	0.000	0.000
187	B	205	LEU	0	-0.010	0.005	47.142	-0.089	-0.089	0.000	0.000	0.000	0.000
188	B	206	GLU	-1	-0.875	-0.952	49.438	-6.126	-6.126	0.000	0.000	0.000	0.000
189	B	207	ASN	0	-0.068	-0.039	51.381	0.039	0.039	0.000	0.000	0.000	0.000
190	B	208	SER	0	0.007	0.014	47.422	-0.068	-0.068	0.000	0.000	0.000	0.000
191	B	209	ILE	0	0.043	0.015	45.731	-0.098	-0.098	0.000	0.000	0.000	0.000
192	B	210	ARG	1	0.953	0.984	47.884	5.839	5.839	0.000	0.000	0.000	0.000
193	B	211	GLU	-1	-0.961	-0.984	50.004	-6.260	-6.260	0.000	0.000	0.000	0.000
194	B	212	LEU	0	-0.021	-0.024	43.739	-0.048	-0.048	0.000	0.000	0.000	0.000
195	B	213	HIS	0	0.013	0.020	46.184	-0.196	-0.196	0.000	0.000	0.000	0.000
196	B	214	ASP	-1	-0.857	-0.947	47.292	-6.590	-6.590	0.000	0.000	0.000	0.000
197	B	215	MET	0	-0.057	-0.009	42.377	-0.104	-0.104	0.000	0.000	0.000	0.000
198	B	216	PHE	0	0.005	-0.020	40.279	-0.144	-0.144	0.000	0.000	0.000	0.000
199	B	217	MET	0	0.004	0.006	42.969	-0.113	-0.113	0.000	0.000	0.000	0.000
200	B	218	ASP	-1	-0.902	-0.950	44.348	-7.167	-7.167	0.000	0.000	0.000	0.000
201	B	219	MET	0	-0.017	-0.012	38.439	-0.125	-0.125	0.000	0.000	0.000	0.000
202	B	220	ALA	0	-0.001	0.000	39.419	-0.239	-0.239	0.000	0.000	0.000	0.000
203	B	221	MET	0	0.019	0.007	41.073	0.007	0.007	0.000	0.000	0.000	0.000
204	B	222	LEU	0	-0.031	-0.005	39.019	-0.058	-0.058	0.000	0.000	0.000	0.000
205	B	223	VAL	0	-0.025	-0.021	35.689	-0.146	-0.146	0.000	0.000	0.000	0.000
206	B	224	GLU	-1	-0.959	-0.966	37.222	-7.626	-7.626	0.000	0.000	0.000	0.000
207	B	225	SER	0	-0.096	-0.034	39.930	-0.012	-0.012	0.000	0.000	0.000	0.000
208	B	226	GLN	0	-0.045	-0.020	34.489	-0.285	-0.285	0.000	0.000	0.000	0.000
209	B	227	GLY	0	0.033	0.035	35.501	-0.152	-0.152	0.000	0.000	0.000	0.000
210	B	228	GLU	-1	-0.896	-0.972	30.865	-9.461	-9.461	0.000	0.000	0.000	0.000
211	B	229	MET	0	-0.015	-0.010	29.942	-0.477	-0.477	0.000	0.000	0.000	0.000
212	B	230	ILE	0	-0.013	0.006	29.025	-0.419	-0.419	0.000	0.000	0.000	0.000
213	B	231	ASP	-1	-0.930	-0.969	26.392	-12.176	-12.176	0.000	0.000	0.000	0.000
214	B	232	ARG	1	0.927	0.978	24.547	11.618	11.618	0.000	0.000	0.000	0.000
215	B	233	ILE	0	0.032	-0.003	18.945	0.153	0.153	0.000	0.000	0.000	0.000
216	B	234	GLU	-1	-0.945	-0.989	22.647	-12.984	-12.984	0.000	0.000	0.000	0.000
217	B	235	TYR	0	0.023	0.015	23.754	0.329	0.329	0.000	0.000	0.000	0.000
218	B	236	ASN	0	-0.058	-0.035	25.310	0.780	0.780	0.000	0.000	0.000	0.000
219	B	237	VAL	0	-0.096	-0.052	21.785	0.129	0.129	0.000	0.000	0.000	0.000
220	B	238	GLU	-1	-0.944	-0.963	25.199	-10.746	-10.746	0.000	0.000	0.000	0.000
221	B	239	HIS	0	-0.016	0.006	27.585	0.405	0.405	0.000	0.000	0.000	0.000
222	B	240	ALA	0	-0.083	-0.027	27.756	0.298	0.298	0.000	0.000	0.000	0.000
223	B	241	VAL	0	-0.014	-0.003	29.832	-0.090	-0.090	0.000	0.000	0.000	0.000
224	B	242	ASP	-1	-0.915	-0.957	30.502	-10.585	-10.585	0.000	0.000	0.000	0.000
225	B	243	TYR	0	-0.056	-0.040	31.268	0.323	0.323	0.000	0.000	0.000	0.000
226	B	244	VAL	0	0.010	-0.001	32.967	0.089	0.089	0.000	0.000	0.000	0.000
227	B	245	GLU	-1	-0.967	-0.976	35.776	-8.607	-8.607	0.000	0.000	0.000	0.000
228	B	246	ARG	1	0.946	0.981	37.530	8.299	8.299	0.000	0.000	0.000	0.000
229	B	247	ALA	0	0.011	0.003	40.283	-0.023	-0.023	0.000	0.000	0.000	0.000
230	B	248	VAL	0	-0.025	-0.006	42.131	0.152	0.152	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:2:LYS)