FMO DATABASE

FMODB ID: YZ3L2

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	OptAll
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	-2607232.534533
FMO2-HF: Nuclear repulsion	2511570.593198
FMO2-HF: Total energy	-95661.941335
FMO2-MP2: Total energy	-95935.642021

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.
-75.007	-73.561	-0.011	-0.653	-0.782	0.002

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 : 0.950 / q_NPA : 0.964

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	0.820	0.861	3.864	30.359	31.805	-0.011	-0.653	-0.782	0.002
4	B	5	THR	0	0.011	-0.011	6.761	4.103	4.103	0.000	0.000	0.000	0.000
5	B	6	GLN	0	-0.018	-0.007	9.095	1.370	1.370	0.000	0.000	0.000	0.000
6	B	7	GLU	-1	-0.838	-0.884	8.236	-25.633	-25.633	0.000	0.000	0.000	0.000
7	B	8	LEU	0	0.016	0.019	11.891	1.474	1.474	0.000	0.000	0.000	0.000
8	B	9	ARG	1	0.862	0.948	14.055	17.282	17.282	0.000	0.000	0.000	0.000
9	B	27	ASP	-1	-0.999	-1.003	32.920	-8.973	-8.973	0.000	0.000	0.000	0.000
10	B	28	ARG	1	0.723	0.813	28.301	9.914	9.914	0.000	0.000	0.000	0.000
11	B	29	PHE	0	-0.007	-0.020	28.883	0.298	0.298	0.000	0.000	0.000	0.000
12	B	30	MET	0	-0.031	-0.012	30.595	-0.315	-0.315	0.000	0.000	0.000	0.000
13	B	31	ASP	-1	-0.752	-0.846	32.439	-9.514	-9.514	0.000	0.000	0.000	0.000
14	B	32	GLU	-1	-0.875	-0.934	33.464	-8.047	-8.047	0.000	0.000	0.000	0.000
15	B	33	PHE	0	-0.033	-0.018	32.108	0.081	0.081	0.000	0.000	0.000	0.000
16	B	34	PHE	0	-0.010	-0.015	27.792	-0.206	-0.206	0.000	0.000	0.000	0.000
17	B	35	GLU	-1	-0.876	-0.930	31.848	-8.621	-8.621	0.000	0.000	0.000	0.000
18	B	36	GLN	0	-0.028	-0.009	34.214	0.200	0.200	0.000	0.000	0.000	0.000
19	B	37	VAL	0	-0.025	-0.007	29.363	0.001	0.001	0.000	0.000	0.000	0.000
20	B	38	GLU	-1	-0.838	-0.898	28.861	-10.621	-10.621	0.000	0.000	0.000	0.000
21	B	39	GLU	-1	-0.817	-0.886	31.556	-8.066	-8.066	0.000	0.000	0.000	0.000
22	B	40	ILE	0	-0.008	-0.010	34.319	0.106	0.106	0.000	0.000	0.000	0.000
23	B	41	ARG	1	0.806	0.868	25.470	11.506	11.506	0.000	0.000	0.000	0.000
24	B	42	GLY	0	0.018	0.011	32.040	-0.070	-0.070	0.000	0.000	0.000	0.000
25	B	43	PHE	0	-0.046	-0.036	33.524	0.157	0.157	0.000	0.000	0.000	0.000
26	B	44	ILE	0	0.018	0.006	32.142	0.136	0.136	0.000	0.000	0.000	0.000
27	B	45	ASP	-1	-0.786	-0.859	29.435	-10.864	-10.864	0.000	0.000	0.000	0.000
28	B	46	LYS	1	0.842	0.919	32.746	8.403	8.403	0.000	0.000	0.000	0.000
29	B	47	ILE	0	-0.016	-0.011	36.285	0.194	0.194	0.000	0.000	0.000	0.000
30	B	48	ALA	0	0.026	0.002	32.423	0.117	0.117	0.000	0.000	0.000	0.000
31	B	49	GLU	-1	-0.890	-0.923	34.483	-8.635	-8.635	0.000	0.000	0.000	0.000
32	B	50	ASN	0	-0.035	-0.042	35.426	0.062	0.062	0.000	0.000	0.000	0.000
33	B	51	VAL	0	0.002	0.007	36.414	0.238	0.238	0.000	0.000	0.000	0.000
34	B	52	GLU	-1	-0.797	-0.888	33.460	-9.047	-9.047	0.000	0.000	0.000	0.000
35	B	53	GLU	-1	-0.823	-0.882	36.937	-7.774	-7.774	0.000	0.000	0.000	0.000
36	B	54	VAL	0	-0.022	-0.012	39.915	0.221	0.221	0.000	0.000	0.000	0.000
37	B	55	LYS	1	0.784	0.883	35.360	9.076	9.076	0.000	0.000	0.000	0.000
38	B	56	ARG	1	0.804	0.871	37.255	8.197	8.197	0.000	0.000	0.000	0.000
39	B	57	LYS	1	0.849	0.918	40.853	7.441	7.441	0.000	0.000	0.000	0.000
40	B	58	HIS	1	0.882	0.948	43.014	7.309	7.309	0.000	0.000	0.000	0.000
41	B	59	SER	0	0.042	0.012	41.380	0.164	0.164	0.000	0.000	0.000	0.000
42	B	60	ALA	0	-0.032	-0.003	44.390	0.111	0.111	0.000	0.000	0.000	0.000
43	B	61	ILE	0	0.032	0.009	46.406	0.157	0.157	0.000	0.000	0.000	0.000
44	B	62	LEU	0	0.012	0.010	46.257	0.153	0.153	0.000	0.000	0.000	0.000
45	B	63	ALA	0	-0.024	0.013	47.260	0.062	0.062	0.000	0.000	0.000	0.000
46	B	64	SER	0	-0.017	-0.014	49.226	0.133	0.133	0.000	0.000	0.000	0.000
47	B	65	PRO	0	-0.012	-0.009	52.697	-0.015	-0.015	0.000	0.000	0.000	0.000
48	B	66	ASN	0	0.007	-0.007	55.865	0.102	0.102	0.000	0.000	0.000	0.000
49	B	67	PRO	0	-0.025	0.006	52.396	-0.010	-0.010	0.000	0.000	0.000	0.000
50	B	68	ASP	-1	-0.793	-0.874	52.205	-6.058	-6.058	0.000	0.000	0.000	0.000
51	B	69	GLU	-1	-0.799	-0.918	54.156	-5.679	-5.679	0.000	0.000	0.000	0.000
52	B	70	LYS	1	0.817	0.927	50.315	6.273	6.273	0.000	0.000	0.000	0.000
53	B	71	THR	0	-0.031	-0.063	48.477	-0.116	-0.116	0.000	0.000	0.000	0.000
54	B	72	LYS	1	0.829	0.918	49.167	5.621	5.621	0.000	0.000	0.000	0.000
55	B	73	GLU	-1	-0.843	-0.905	51.041	-6.106	-6.106	0.000	0.000	0.000	0.000
56	B	74	GLU	-1	-0.884	-0.945	46.661	-6.907	-6.907	0.000	0.000	0.000	0.000
57	B	75	LEU	0	-0.019	-0.007	45.626	-0.165	-0.165	0.000	0.000	0.000	0.000
58	B	76	GLU	-1	-0.853	-0.924	47.226	-6.096	-6.096	0.000	0.000	0.000	0.000
59	B	77	GLU	-1	-0.791	-0.897	47.735	-6.587	-6.587	0.000	0.000	0.000	0.000
60	B	78	LEU	0	-0.034	-0.010	41.920	-0.117	-0.117	0.000	0.000	0.000	0.000
61	B	79	MET	0	-0.022	0.005	44.228	-0.135	-0.135	0.000	0.000	0.000	0.000
62	B	80	SER	0	-0.064	-0.036	45.976	-0.028	-0.028	0.000	0.000	0.000	0.000
63	B	81	ASP	-1	-0.857	-0.945	42.479	-7.527	-7.527	0.000	0.000	0.000	0.000
64	B	82	ILE	0	0.000	0.007	40.514	-0.136	-0.136	0.000	0.000	0.000	0.000
65	B	83	LYS	1	0.838	0.908	42.707	6.215	6.215	0.000	0.000	0.000	0.000
66	B	84	LYS	1	0.827	0.921	45.441	6.621	6.621	0.000	0.000	0.000	0.000
67	B	85	THR	0	-0.011	-0.009	39.472	0.015	0.015	0.000	0.000	0.000	0.000
68	B	86	ALA	0	0.056	0.027	40.829	-0.125	-0.125	0.000	0.000	0.000	0.000
69	B	87	ASN	0	-0.021	-0.007	41.885	-0.037	-0.037	0.000	0.000	0.000	0.000
70	B	88	LYS	1	0.838	0.929	41.624	7.494	7.494	0.000	0.000	0.000	0.000
71	B	89	VAL	0	0.017	0.019	37.046	-0.045	-0.045	0.000	0.000	0.000	0.000
72	B	90	ARG	1	0.789	0.857	39.720	6.917	6.917	0.000	0.000	0.000	0.000
73	B	91	SER	0	-0.037	-0.006	41.732	0.020	0.020	0.000	0.000	0.000	0.000
74	B	92	LYS	1	0.838	0.879	39.551	7.895	7.895	0.000	0.000	0.000	0.000
75	B	93	LEU	0	0.015	0.011	35.376	-0.081	-0.081	0.000	0.000	0.000	0.000
76	B	94	LYS	1	0.834	0.919	39.232	7.362	7.362	0.000	0.000	0.000	0.000
77	B	95	SER	0	-0.029	-0.009	42.217	0.040	0.040	0.000	0.000	0.000	0.000
78	B	96	ILE	0	0.002	-0.008	35.975	0.010	0.010	0.000	0.000	0.000	0.000
79	B	97	GLU	-1	-0.825	-0.915	39.722	-7.707	-7.707	0.000	0.000	0.000	0.000
80	B	98	GLN	0	0.044	0.023	40.796	0.014	0.014	0.000	0.000	0.000	0.000
81	B	99	SER	0	-0.056	-0.022	40.399	0.029	0.029	0.000	0.000	0.000	0.000
82	B	100	ILE	0	-0.043	-0.018	36.571	-0.067	-0.067	0.000	0.000	0.000	0.000
83	B	101	GLU	-1	-0.896	-0.948	40.271	-7.049	-7.049	0.000	0.000	0.000	0.000
84	B	102	GLN	0	-0.029	-0.010	43.600	0.202	0.202	0.000	0.000	0.000	0.000
85	B	103	GLU	-1	-0.841	-0.918	40.190	-7.637	-7.637	0.000	0.000	0.000	0.000
86	B	104	GLU	-1	-0.813	-0.898	38.400	-8.258	-8.258	0.000	0.000	0.000	0.000
87	B	105	GLY	0	-0.002	0.007	42.503	0.090	0.090	0.000	0.000	0.000	0.000
88	B	106	LEU	0	-0.092	-0.042	45.014	0.189	0.189	0.000	0.000	0.000	0.000
89	B	107	ASN	0	-0.063	-0.030	43.833	-0.057	-0.057	0.000	0.000	0.000	0.000
90	B	108	ARG	1	0.810	0.916	40.323	7.330	7.330	0.000	0.000	0.000	0.000
91	B	109	SER	0	0.065	0.027	36.604	-0.213	-0.213	0.000	0.000	0.000	0.000
92	B	110	SER	0	-0.027	-0.030	34.499	0.135	0.135	0.000	0.000	0.000	0.000
93	B	111	ALA	0	0.022	0.002	29.481	-0.064	-0.064	0.000	0.000	0.000	0.000
94	B	112	ASP	-1	-0.763	-0.855	31.423	-9.068	-9.068	0.000	0.000	0.000	0.000
95	B	113	LEU	0	0.052	0.032	33.405	-0.104	-0.104	0.000	0.000	0.000	0.000
96	B	114	ARG	1	0.976	0.990	27.705	10.989	10.989	0.000	0.000	0.000	0.000
97	B	115	ILE	0	-0.007	0.018	28.297	-0.204	-0.204	0.000	0.000	0.000	0.000
98	B	116	ARG	1	0.828	0.882	30.735	8.529	8.529	0.000	0.000	0.000	0.000
99	B	117	LYS	1	0.878	0.911	33.527	8.529	8.529	0.000	0.000	0.000	0.000
100	B	118	THR	0	-0.003	-0.020	28.280	-0.086	-0.086	0.000	0.000	0.000	0.000
101	B	119	GLN	0	-0.006	0.004	26.542	-0.078	-0.078	0.000	0.000	0.000	0.000
102	B	120	HIS	0	0.015	0.018	30.641	-0.179	-0.179	0.000	0.000	0.000	0.000
103	B	121	SER	0	0.048	0.022	31.138	-0.006	-0.006	0.000	0.000	0.000	0.000
104	B	122	THR	0	-0.021	-0.027	26.598	-0.016	-0.016	0.000	0.000	0.000	0.000
105	B	123	LEU	0	-0.019	-0.003	29.620	-0.039	-0.039	0.000	0.000	0.000	0.000
106	B	124	SER	0	-0.001	-0.022	31.827	0.247	0.247	0.000	0.000	0.000	0.000
107	B	125	ARG	1	0.795	0.883	30.102	10.152	10.152	0.000	0.000	0.000	0.000
108	B	126	LYS	1	0.815	0.889	26.406	11.430	11.430	0.000	0.000	0.000	0.000
109	B	127	PHE	0	0.016	-0.003	31.146	0.114	0.114	0.000	0.000	0.000	0.000
110	B	128	VAL	0	0.051	0.013	34.670	0.154	0.154	0.000	0.000	0.000	0.000
111	B	129	GLU	-1	-0.863	-0.905	28.715	-10.968	-10.968	0.000	0.000	0.000	0.000
112	B	130	VAL	0	-0.002	-0.002	32.098	0.126	0.126	0.000	0.000	0.000	0.000
113	B	131	MET	0	-0.006	-0.003	34.368	0.208	0.208	0.000	0.000	0.000	0.000
114	B	132	SER	0	0.021	0.013	35.423	0.287	0.287	0.000	0.000	0.000	0.000
115	B	133	GLU	-1	-0.859	-0.918	33.640	-8.877	-8.877	0.000	0.000	0.000	0.000
116	B	134	TYR	0	-0.011	-0.005	36.091	0.186	0.186	0.000	0.000	0.000	0.000
117	B	135	ASN	0	0.003	-0.004	39.254	0.328	0.328	0.000	0.000	0.000	0.000
118	B	136	ALA	0	0.011	0.008	37.604	0.195	0.195	0.000	0.000	0.000	0.000
119	B	137	THR	0	-0.023	-0.022	38.024	0.120	0.120	0.000	0.000	0.000	0.000
120	B	138	GLN	0	-0.011	-0.009	40.354	0.117	0.117	0.000	0.000	0.000	0.000
121	B	139	SER	0	0.040	0.008	42.752	0.185	0.185	0.000	0.000	0.000	0.000
122	B	140	ASP	-1	-0.854	-0.907	41.305	-7.489	-7.489	0.000	0.000	0.000	0.000
123	B	141	TYR	0	-0.084	-0.079	43.401	0.101	0.101	0.000	0.000	0.000	0.000
124	B	142	ARG	1	0.790	0.864	45.694	6.329	6.329	0.000	0.000	0.000	0.000
125	B	143	GLU	-1	-0.790	-0.881	46.688	-6.276	-6.276	0.000	0.000	0.000	0.000
126	B	144	ARG	1	0.796	0.875	41.951	7.558	7.558	0.000	0.000	0.000	0.000
127	B	145	CYS	0	-0.069	-0.027	48.042	0.139	0.139	0.000	0.000	0.000	0.000
128	B	146	LYS	1	0.837	0.899	51.198	6.265	6.265	0.000	0.000	0.000	0.000
129	B	147	GLY	0	0.014	0.005	51.188	0.117	0.117	0.000	0.000	0.000	0.000
130	B	148	ARG	1	0.772	0.869	51.043	6.204	6.204	0.000	0.000	0.000	0.000
131	B	149	ILE	0	0.010	0.011	54.073	0.116	0.116	0.000	0.000	0.000	0.000
132	B	150	GLN	0	-0.026	-0.027	55.111	0.105	0.105	0.000	0.000	0.000	0.000
133	B	151	ARG	1	0.874	0.914	54.913	5.630	5.630	0.000	0.000	0.000	0.000
134	B	152	GLN	0	-0.024	-0.025	57.455	0.177	0.177	0.000	0.000	0.000	0.000
135	B	153	LEU	0	0.018	0.015	59.873	0.121	0.121	0.000	0.000	0.000	0.000
136	B	154	GLU	-1	-0.835	-0.890	58.802	-5.425	-5.425	0.000	0.000	0.000	0.000
137	B	155	ILE	0	-0.083	-0.031	60.019	0.070	0.070	0.000	0.000	0.000	0.000
138	B	156	THR	0	-0.115	-0.074	62.827	0.096	0.096	0.000	0.000	0.000	0.000
139	B	157	GLY	0	-0.004	0.004	65.192	0.090	0.090	0.000	0.000	0.000	0.000
140	B	158	ARG	1	0.801	0.875	63.772	5.033	5.033	0.000	0.000	0.000	0.000
141	B	159	THR	0	0.014	-0.007	61.781	-0.046	-0.046	0.000	0.000	0.000	0.000
142	B	160	THR	0	-0.008	0.022	60.196	0.102	0.102	0.000	0.000	0.000	0.000
143	B	161	THR	0	-0.013	0.007	58.645	-0.104	-0.104	0.000	0.000	0.000	0.000
144	B	162	SER	0	0.029	-0.004	52.786	0.020	0.020	0.000	0.000	0.000	0.000
145	B	163	GLU	-1	-0.878	-0.934	55.940	-5.708	-5.708	0.000	0.000	0.000	0.000
146	B	164	GLU	-1	-0.807	-0.882	57.844	-5.048	-5.048	0.000	0.000	0.000	0.000
147	B	165	LEU	0	-0.023	-0.020	56.266	0.051	0.051	0.000	0.000	0.000	0.000
148	B	166	GLU	-1	-0.738	-0.841	53.297	-6.020	-6.020	0.000	0.000	0.000	0.000
149	B	167	ASP	-1	-0.864	-0.921	57.289	-5.106	-5.106	0.000	0.000	0.000	0.000
150	B	168	MET	0	-0.109	-0.040	60.730	0.063	0.063	0.000	0.000	0.000	0.000
151	B	169	LEU	0	-0.056	-0.026	55.325	0.016	0.016	0.000	0.000	0.000	0.000
152	B	170	GLU	-1	-0.929	-0.965	57.135	-5.573	-5.573	0.000	0.000	0.000	0.000
153	B	171	SER	0	-0.066	-0.036	59.163	0.079	0.079	0.000	0.000	0.000	0.000
154	B	172	GLY	0	0.006	0.002	61.572	0.092	0.092	0.000	0.000	0.000	0.000
155	B	173	ASN	0	-0.062	-0.039	62.719	0.135	0.135	0.000	0.000	0.000	0.000
156	B	174	PRO	0	-0.035	-0.030	65.369	-0.042	-0.042	0.000	0.000	0.000	0.000
157	B	175	ALA	0	0.030	0.019	66.299	-0.027	-0.027	0.000	0.000	0.000	0.000
158	B	176	ILE	0	-0.001	0.013	63.290	0.063	0.063	0.000	0.000	0.000	0.000
159	B	177	PHE	0	0.071	0.033	59.587	0.056	0.056	0.000	0.000	0.000	0.000
160	B	178	ALA	0	-0.052	-0.030	65.102	0.026	0.026	0.000	0.000	0.000	0.000
161	B	179	SER	0	-0.052	-0.032	68.145	0.088	0.088	0.000	0.000	0.000	0.000
162	B	180	GLY	0	0.013	0.003	69.828	0.073	0.073	0.000	0.000	0.000	0.000
163	B	181	ILE	0	-0.041	0.007	65.715	0.035	0.035	0.000	0.000	0.000	0.000
164	B	182	ILE	0	0.032	0.012	69.597	0.039	0.039	0.000	0.000	0.000	0.000
165	B	183	MET	0	-0.027	-0.042	70.791	-0.072	-0.072	0.000	0.000	0.000	0.000
166	B	184	ASP	-1	-0.891	-0.939	72.999	-4.327	-4.327	0.000	0.000	0.000	0.000
167	B	185	SER	0	0.021	0.022	69.730	-0.043	-0.043	0.000	0.000	0.000	0.000
168	B	186	SER	0	0.049	0.004	68.735	-0.033	-0.033	0.000	0.000	0.000	0.000
169	B	187	ILE	0	0.019	0.023	64.157	-0.073	-0.073	0.000	0.000	0.000	0.000
170	B	188	SER	0	0.041	0.017	65.083	-0.100	-0.100	0.000	0.000	0.000	0.000
171	B	189	LYS	1	0.795	0.906	66.934	4.693	4.693	0.000	0.000	0.000	0.000
172	B	190	GLN	0	0.017	0.019	60.175	-0.004	-0.004	0.000	0.000	0.000	0.000
173	B	191	ALA	0	0.030	0.012	61.360	-0.082	-0.082	0.000	0.000	0.000	0.000
174	B	192	LEU	0	0.010	0.001	61.570	-0.051	-0.051	0.000	0.000	0.000	0.000
175	B	193	SER	0	0.002	0.007	61.368	-0.023	-0.023	0.000	0.000	0.000	0.000
176	B	194	GLU	-1	-0.755	-0.830	54.645	-5.930	-5.930	0.000	0.000	0.000	0.000
177	B	195	ILE	0	-0.019	-0.019	58.033	-0.082	-0.082	0.000	0.000	0.000	0.000
178	B	196	GLU	-1	-0.867	-0.935	59.014	-5.278	-5.278	0.000	0.000	0.000	0.000
179	B	197	THR	0	-0.043	-0.026	55.289	-0.067	-0.067	0.000	0.000	0.000	0.000
180	B	198	ARG	1	0.740	0.835	51.951	5.969	5.969	0.000	0.000	0.000	0.000
181	B	199	HIS	0	0.051	0.033	54.844	-0.171	-0.171	0.000	0.000	0.000	0.000
182	B	200	SER	0	0.005	0.003	56.618	-0.080	-0.080	0.000	0.000	0.000	0.000
183	B	201	GLU	-1	-0.819	-0.891	51.010	-6.310	-6.310	0.000	0.000	0.000	0.000
184	B	202	ILE	0	0.026	0.010	51.962	-0.125	-0.125	0.000	0.000	0.000	0.000
185	B	203	ILE	0	0.044	0.028	52.935	-0.055	-0.055	0.000	0.000	0.000	0.000
186	B	204	LYS	1	0.778	0.881	52.149	5.935	5.935	0.000	0.000	0.000	0.000
187	B	205	LEU	0	-0.055	-0.009	47.549	-0.077	-0.077	0.000	0.000	0.000	0.000
188	B	206	GLU	-1	-0.779	-0.892	49.362	-6.128	-6.128	0.000	0.000	0.000	0.000
189	B	207	ASN	0	-0.053	-0.027	51.419	0.022	0.022	0.000	0.000	0.000	0.000
190	B	208	SER	0	-0.013	-0.003	47.473	-0.048	-0.048	0.000	0.000	0.000	0.000
191	B	209	ILE	0	0.020	0.010	45.787	-0.090	-0.090	0.000	0.000	0.000	0.000
192	B	210	ARG	1	0.898	0.941	47.902	5.785	5.785	0.000	0.000	0.000	0.000
193	B	211	GLU	-1	-0.863	-0.916	50.612	-6.117	-6.117	0.000	0.000	0.000	0.000
194	B	212	LEU	0	-0.018	-0.013	44.314	-0.035	-0.035	0.000	0.000	0.000	0.000
195	B	213	HIS	0	0.016	0.016	46.471	-0.177	-0.177	0.000	0.000	0.000	0.000
196	B	214	ASP	-1	-0.823	-0.906	47.404	-6.625	-6.625	0.000	0.000	0.000	0.000
197	B	215	MET	0	-0.019	0.018	42.716	-0.098	-0.098	0.000	0.000	0.000	0.000
198	B	216	PHE	0	-0.003	-0.015	40.325	-0.170	-0.170	0.000	0.000	0.000	0.000
199	B	217	MET	0	0.000	0.006	43.316	-0.111	-0.111	0.000	0.000	0.000	0.000
200	B	218	ASP	-1	-0.813	-0.904	44.298	-7.215	-7.215	0.000	0.000	0.000	0.000
201	B	219	MET	0	0.003	-0.006	39.278	-0.147	-0.147	0.000	0.000	0.000	0.000
202	B	220	ALA	0	0.005	0.012	39.838	-0.213	-0.213	0.000	0.000	0.000	0.000
203	B	221	MET	0	0.037	0.018	41.172	-0.036	-0.036	0.000	0.000	0.000	0.000
204	B	222	LEU	0	-0.063	0.003	39.248	-0.062	-0.062	0.000	0.000	0.000	0.000
205	B	223	VAL	0	-0.018	-0.016	35.654	-0.173	-0.173	0.000	0.000	0.000	0.000
206	B	224	GLU	-1	-0.958	-0.971	37.555	-7.462	-7.462	0.000	0.000	0.000	0.000
207	B	225	SER	0	-0.092	-0.066	40.098	-0.055	-0.055	0.000	0.000	0.000	0.000
208	B	226	GLN	0	-0.021	0.010	35.161	-0.318	-0.318	0.000	0.000	0.000	0.000
209	B	227	GLY	0	0.037	0.037	35.588	-0.181	-0.181	0.000	0.000	0.000	0.000
210	B	228	GLU	-1	-0.883	-0.959	31.229	-9.292	-9.292	0.000	0.000	0.000	0.000
211	B	229	MET	0	-0.041	-0.025	30.263	-0.506	-0.506	0.000	0.000	0.000	0.000
212	B	230	ILE	0	0.021	0.017	29.565	-0.353	-0.353	0.000	0.000	0.000	0.000
213	B	231	ASP	-1	-0.801	-0.878	26.757	-11.201	-11.201	0.000	0.000	0.000	0.000
214	B	232	ARG	1	0.757	0.867	25.327	10.930	10.930	0.000	0.000	0.000	0.000
215	B	233	ILE	0	0.035	0.003	19.893	0.166	0.166	0.000	0.000	0.000	0.000
216	B	234	GLU	-1	-0.833	-0.898	23.055	-12.455	-12.455	0.000	0.000	0.000	0.000
217	B	235	TYR	0	0.043	0.029	24.216	0.206	0.206	0.000	0.000	0.000	0.000
218	B	236	ASN	0	-0.067	-0.059	25.934	0.531	0.531	0.000	0.000	0.000	0.000
219	B	237	VAL	0	-0.075	-0.039	22.681	-0.005	-0.005	0.000	0.000	0.000	0.000
220	B	238	GLU	-1	-0.905	-0.947	26.146	-10.279	-10.279	0.000	0.000	0.000	0.000
221	B	239	HIS	0	-0.052	-0.027	28.574	0.489	0.489	0.000	0.000	0.000	0.000
222	B	240	ALA	0	-0.112	-0.047	28.149	0.260	0.260	0.000	0.000	0.000	0.000
223	B	241	VAL	0	-0.019	-0.005	30.139	-0.152	-0.152	0.000	0.000	0.000	0.000
224	B	242	ASP	-1	-0.916	-0.954	31.220	-10.323	-10.323	0.000	0.000	0.000	0.000
225	B	243	TYR	0	-0.041	-0.026	31.737	0.308	0.308	0.000	0.000	0.000	0.000
226	B	244	VAL	0	0.006	-0.005	33.400	0.072	0.072	0.000	0.000	0.000	0.000
227	B	245	GLU	-1	-0.961	-0.983	36.384	-8.605	-8.605	0.000	0.000	0.000	0.000
228	B	246	ARG	1	0.901	0.960	38.145	8.453	8.453	0.000	0.000	0.000	0.000
229	B	247	ALA	0	0.012	0.007	40.575	0.000	0.000	0.000	0.000	0.000	0.000
230	B	248	VAL	0	-0.031	-0.006	42.340	0.102	0.102	0.000	0.000	0.000	0.000

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