FMO DATABASE

FMODB ID: 527KZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2592837.980588
FMO2-HF: Nuclear repulsion	2497176.593436
FMO2-HF: Total energy	-95661.387152
FMO2-MP2: Total energy	-95935.026289

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.
-73.757	-72.22	-0.007	-0.628	-0.902	0

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 : 0.966 / q_NPA : 0.967

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].
3	B	4	ARG	1	0.824	0.870	3.733	32.221	33.758	-0.007	-0.628	-0.902
4	B	5	THR	0	0.019	-0.014	6.416	3.912	3.912	0.000	0.000	0.000
5	B	6	GLN	0	-0.013	-0.009	9.117	1.620	1.620	0.000	0.000	0.000
6	B	7	GLU	-1	-0.845	-0.890	8.169	-25.642	-25.642	0.000	0.000	0.000
7	B	8	LEU	0	0.011	0.020	11.863	1.330	1.330	0.000	0.000	0.000
8	B	9	ARG	1	0.877	0.951	14.078	17.136	17.136	0.000	0.000	0.000
9	B	27	ASP	-1	-1.019	-1.013	33.339	-9.002	-9.002	0.000	0.000	0.000
10	B	28	ARG	1	0.709	0.818	28.323	10.107	10.107	0.000	0.000	0.000
11	B	29	PHE	0	-0.009	-0.015	29.046	0.282	0.282	0.000	0.000	0.000
12	B	30	MET	0	-0.043	-0.027	30.956	-0.267	-0.267	0.000	0.000	0.000
13	B	31	ASP	-1	-0.714	-0.842	32.778	-9.628	-9.628	0.000	0.000	0.000
14	B	32	GLU	-1	-0.878	-0.938	33.775	-8.014	-8.014	0.000	0.000	0.000
15	B	33	PHE	0	-0.029	-0.020	31.760	0.066	0.066	0.000	0.000	0.000
16	B	34	PHE	0	-0.001	-0.022	28.169	-0.191	-0.191	0.000	0.000	0.000
17	B	35	GLU	-1	-0.891	-0.917	32.182	-8.708	-8.708	0.000	0.000	0.000
18	B	36	GLN	0	-0.033	-0.021	34.710	0.153	0.153	0.000	0.000	0.000
19	B	37	VAL	0	-0.012	0.000	29.306	0.006	0.006	0.000	0.000	0.000
20	B	38	GLU	-1	-0.855	-0.905	29.035	-10.766	-10.766	0.000	0.000	0.000
21	B	39	GLU	-1	-0.804	-0.883	31.553	-8.142	-8.142	0.000	0.000	0.000
22	B	40	ILE	0	-0.015	-0.017	33.782	0.145	0.145	0.000	0.000	0.000
23	B	41	ARG	1	0.805	0.866	24.739	11.690	11.690	0.000	0.000	0.000
24	B	42	GLY	0	0.031	0.023	31.331	-0.083	-0.083	0.000	0.000	0.000
25	B	43	PHE	0	-0.039	-0.035	33.230	0.149	0.149	0.000	0.000	0.000
26	B	44	ILE	0	-0.005	-0.001	31.473	0.141	0.141	0.000	0.000	0.000
27	B	45	ASP	-1	-0.791	-0.867	28.810	-11.030	-11.030	0.000	0.000	0.000
28	B	46	LYS	1	0.846	0.919	32.107	8.556	8.556	0.000	0.000	0.000
29	B	47	ILE	0	0.000	-0.005	35.561	0.182	0.182	0.000	0.000	0.000
30	B	48	ALA	0	0.016	0.002	31.839	0.136	0.136	0.000	0.000	0.000
31	B	49	GLU	-1	-0.878	-0.910	33.762	-8.849	-8.849	0.000	0.000	0.000
32	B	50	ASN	0	-0.035	-0.041	34.742	0.055	0.055	0.000	0.000	0.000
33	B	51	VAL	0	-0.011	-0.002	35.859	0.233	0.233	0.000	0.000	0.000
34	B	52	GLU	-1	-0.813	-0.900	32.737	-9.226	-9.226	0.000	0.000	0.000
35	B	53	GLU	-1	-0.841	-0.886	36.193	-7.986	-7.986	0.000	0.000	0.000
36	B	54	VAL	0	-0.028	-0.021	39.266	0.210	0.210	0.000	0.000	0.000
37	B	55	LYS	1	0.821	0.905	34.604	9.214	9.214	0.000	0.000	0.000
38	B	56	ARG	1	0.799	0.867	37.121	8.318	8.318	0.000	0.000	0.000
39	B	57	LYS	1	0.879	0.927	40.793	7.364	7.364	0.000	0.000	0.000
40	B	58	HIS	1	0.888	0.955	42.641	7.368	7.368	0.000	0.000	0.000
41	B	59	SER	0	0.023	0.002	41.437	0.161	0.161	0.000	0.000	0.000
42	B	60	ALA	0	-0.017	0.000	44.430	0.127	0.127	0.000	0.000	0.000
43	B	61	ILE	0	0.042	0.017	46.459	0.159	0.159	0.000	0.000	0.000
44	B	62	LEU	0	-0.011	-0.003	46.014	0.157	0.157	0.000	0.000	0.000
45	B	63	ALA	0	-0.036	-0.002	47.017	0.074	0.074	0.000	0.000	0.000
46	B	64	SER	0	-0.013	-0.002	49.111	0.115	0.115	0.000	0.000	0.000
47	B	65	PRO	0	-0.019	-0.008	52.546	0.009	0.009	0.000	0.000	0.000
48	B	66	ASN	0	-0.029	-0.032	55.855	0.087	0.087	0.000	0.000	0.000
49	B	67	PRO	0	-0.020	0.016	52.266	-0.001	-0.001	0.000	0.000	0.000
50	B	68	ASP	-1	-0.788	-0.876	52.197	-6.068	-6.068	0.000	0.000	0.000
51	B	69	GLU	-1	-0.817	-0.917	54.295	-5.709	-5.709	0.000	0.000	0.000
52	B	70	LYS	1	0.821	0.916	50.713	6.250	6.250	0.000	0.000	0.000
53	B	71	THR	0	-0.040	-0.062	48.590	-0.112	-0.112	0.000	0.000	0.000
54	B	72	LYS	1	0.844	0.910	49.245	5.637	5.637	0.000	0.000	0.000
55	B	73	GLU	-1	-0.843	-0.900	51.257	-6.041	-6.041	0.000	0.000	0.000
56	B	74	GLU	-1	-0.889	-0.949	46.906	-6.866	-6.866	0.000	0.000	0.000
57	B	75	LEU	0	-0.035	-0.018	45.363	-0.160	-0.160	0.000	0.000	0.000
58	B	76	GLU	-1	-0.840	-0.926	46.897	-6.125	-6.125	0.000	0.000	0.000
59	B	77	GLU	-1	-0.845	-0.899	47.335	-6.584	-6.584	0.000	0.000	0.000
60	B	78	LEU	0	-0.034	-0.014	41.445	-0.107	-0.107	0.000	0.000	0.000
61	B	79	MET	0	-0.010	-0.002	43.789	-0.144	-0.144	0.000	0.000	0.000
62	B	80	SER	0	-0.053	-0.041	45.655	-0.030	-0.030	0.000	0.000	0.000
63	B	81	ASP	-1	-0.860	-0.934	42.120	-7.559	-7.559	0.000	0.000	0.000
64	B	82	ILE	0	0.000	-0.002	40.068	-0.129	-0.129	0.000	0.000	0.000
65	B	83	LYS	1	0.856	0.935	42.186	6.280	6.280	0.000	0.000	0.000
66	B	84	LYS	1	0.874	0.935	44.781	6.632	6.632	0.000	0.000	0.000
67	B	85	THR	0	-0.015	-0.014	39.182	0.015	0.015	0.000	0.000	0.000
68	B	86	ALA	0	0.061	0.040	40.381	-0.140	-0.140	0.000	0.000	0.000
69	B	87	ASN	0	-0.025	-0.015	41.444	-0.071	-0.071	0.000	0.000	0.000
70	B	88	LYS	1	0.872	0.948	41.397	7.536	7.536	0.000	0.000	0.000
71	B	89	VAL	0	0.017	0.023	36.627	-0.027	-0.027	0.000	0.000	0.000
72	B	90	ARG	1	0.791	0.856	39.480	6.910	6.910	0.000	0.000	0.000
73	B	91	SER	0	-0.042	-0.012	41.483	0.020	0.020	0.000	0.000	0.000
74	B	92	LYS	1	0.829	0.883	39.035	8.005	8.005	0.000	0.000	0.000
75	B	93	LEU	0	0.016	0.008	34.909	-0.080	-0.080	0.000	0.000	0.000
76	B	94	LYS	1	0.864	0.928	38.826	7.400	7.400	0.000	0.000	0.000
77	B	95	SER	0	-0.024	-0.003	41.775	0.027	0.027	0.000	0.000	0.000
78	B	96	ILE	0	-0.001	-0.014	35.579	0.010	0.010	0.000	0.000	0.000
79	B	97	GLU	-1	-0.834	-0.904	39.326	-7.751	-7.751	0.000	0.000	0.000
80	B	98	GLN	0	0.034	0.013	40.229	0.026	0.026	0.000	0.000	0.000
81	B	99	SER	0	-0.045	-0.013	40.330	0.017	0.017	0.000	0.000	0.000
82	B	100	ILE	0	-0.032	-0.021	36.067	-0.034	-0.034	0.000	0.000	0.000
83	B	101	GLU	-1	-0.894	-0.938	39.930	-7.166	-7.166	0.000	0.000	0.000
84	B	102	GLN	0	-0.040	-0.022	43.032	0.143	0.143	0.000	0.000	0.000
85	B	103	GLU	-1	-0.847	-0.925	39.903	-7.694	-7.694	0.000	0.000	0.000
86	B	104	GLU	-1	-0.808	-0.892	38.299	-8.276	-8.276	0.000	0.000	0.000
87	B	105	GLY	0	-0.015	0.009	42.154	0.079	0.079	0.000	0.000	0.000
88	B	106	LEU	0	-0.099	-0.048	44.462	0.184	0.184	0.000	0.000	0.000
89	B	107	ASN	0	-0.066	-0.033	43.291	-0.075	-0.075	0.000	0.000	0.000
90	B	108	ARG	1	0.803	0.913	39.921	7.394	7.394	0.000	0.000	0.000
91	B	109	SER	0	0.054	0.020	36.464	-0.204	-0.204	0.000	0.000	0.000
92	B	110	SER	0	-0.029	-0.026	34.188	0.014	0.014	0.000	0.000	0.000
93	B	111	ALA	0	0.032	0.002	29.635	-0.073	-0.073	0.000	0.000	0.000
94	B	112	ASP	-1	-0.782	-0.860	31.306	-9.116	-9.116	0.000	0.000	0.000
95	B	113	LEU	0	0.037	0.021	33.682	-0.073	-0.073	0.000	0.000	0.000
96	B	114	ARG	1	0.984	0.987	27.278	11.048	11.048	0.000	0.000	0.000
97	B	115	ILE	0	-0.004	0.006	27.941	-0.176	-0.176	0.000	0.000	0.000
98	B	116	ARG	1	0.849	0.899	30.208	8.628	8.628	0.000	0.000	0.000
99	B	117	LYS	1	0.878	0.916	33.005	8.602	8.602	0.000	0.000	0.000
100	B	118	THR	0	0.006	-0.009	27.840	-0.088	-0.088	0.000	0.000	0.000
101	B	119	GLN	0	-0.011	-0.008	26.075	-0.034	-0.034	0.000	0.000	0.000
102	B	120	HIS	0	0.000	0.011	29.921	-0.168	-0.168	0.000	0.000	0.000
103	B	121	SER	0	0.053	0.028	30.369	0.014	0.014	0.000	0.000	0.000
104	B	122	THR	0	-0.006	-0.014	25.860	-0.021	-0.021	0.000	0.000	0.000
105	B	123	LEU	0	-0.009	-0.002	28.963	0.015	0.015	0.000	0.000	0.000
106	B	124	SER	0	-0.001	-0.016	31.320	0.262	0.262	0.000	0.000	0.000
107	B	125	ARG	1	0.822	0.910	29.302	10.404	10.404	0.000	0.000	0.000
108	B	126	LYS	1	0.822	0.895	25.723	11.647	11.647	0.000	0.000	0.000
109	B	127	PHE	0	0.014	-0.002	30.493	0.140	0.140	0.000	0.000	0.000
110	B	128	VAL	0	0.039	0.008	34.214	0.183	0.183	0.000	0.000	0.000
111	B	129	GLU	-1	-0.857	-0.905	28.249	-11.149	-11.149	0.000	0.000	0.000
112	B	130	VAL	0	-0.010	-0.008	31.726	0.086	0.086	0.000	0.000	0.000
113	B	131	MET	0	-0.010	-0.008	33.941	0.184	0.184	0.000	0.000	0.000
114	B	132	SER	0	0.019	0.015	34.934	0.295	0.295	0.000	0.000	0.000
115	B	133	GLU	-1	-0.867	-0.925	33.311	-9.020	-9.020	0.000	0.000	0.000
116	B	134	TYR	0	-0.025	-0.011	35.643	0.181	0.181	0.000	0.000	0.000
117	B	135	ASN	0	0.002	-0.009	38.856	0.343	0.343	0.000	0.000	0.000
118	B	136	ALA	0	0.017	0.011	37.372	0.199	0.199	0.000	0.000	0.000
119	B	137	THR	0	-0.035	-0.021	37.867	0.079	0.079	0.000	0.000	0.000
120	B	138	GLN	0	0.002	-0.003	40.151	0.121	0.121	0.000	0.000	0.000
121	B	139	SER	0	0.031	0.012	42.422	0.186	0.186	0.000	0.000	0.000
122	B	140	ASP	-1	-0.846	-0.896	41.003	-7.545	-7.545	0.000	0.000	0.000
123	B	141	TYR	0	-0.087	-0.077	43.101	0.092	0.092	0.000	0.000	0.000
124	B	142	ARG	1	0.806	0.872	45.323	6.314	6.314	0.000	0.000	0.000
125	B	143	GLU	-1	-0.821	-0.899	46.075	-6.344	-6.344	0.000	0.000	0.000
126	B	144	ARG	1	0.803	0.885	41.574	7.589	7.589	0.000	0.000	0.000
127	B	145	CYS	0	-0.080	-0.029	47.844	0.132	0.132	0.000	0.000	0.000
128	B	146	LYS	1	0.861	0.923	50.992	6.339	6.339	0.000	0.000	0.000
129	B	147	GLY	0	0.030	0.016	50.924	0.108	0.108	0.000	0.000	0.000
130	B	148	ARG	1	0.799	0.889	51.004	6.214	6.214	0.000	0.000	0.000
131	B	149	ILE	0	0.011	-0.002	53.831	0.107	0.107	0.000	0.000	0.000
132	B	150	GLN	0	0.031	0.013	54.652	0.152	0.152	0.000	0.000	0.000
133	B	151	ARG	1	0.866	0.916	54.637	5.658	5.658	0.000	0.000	0.000
134	B	152	GLN	0	-0.042	-0.039	57.159	0.176	0.176	0.000	0.000	0.000
135	B	153	LEU	0	0.004	0.012	59.720	0.126	0.126	0.000	0.000	0.000
136	B	154	GLU	-1	-0.846	-0.903	58.417	-5.418	-5.418	0.000	0.000	0.000
137	B	155	ILE	0	-0.103	-0.037	60.064	0.076	0.076	0.000	0.000	0.000
138	B	156	THR	0	-0.104	-0.062	62.936	0.098	0.098	0.000	0.000	0.000
139	B	157	GLY	0	0.003	0.009	65.149	0.091	0.091	0.000	0.000	0.000
140	B	158	ARG	1	0.822	0.903	63.661	5.038	5.038	0.000	0.000	0.000
141	B	159	THR	0	0.003	-0.009	61.850	-0.047	-0.047	0.000	0.000	0.000
142	B	160	THR	0	0.006	0.018	60.215	0.099	0.099	0.000	0.000	0.000
143	B	161	THR	0	-0.032	0.001	58.538	-0.127	-0.127	0.000	0.000	0.000
144	B	162	SER	0	0.020	-0.014	52.724	0.020	0.020	0.000	0.000	0.000
145	B	163	GLU	-1	-0.874	-0.941	55.935	-5.680	-5.680	0.000	0.000	0.000
146	B	164	GLU	-1	-0.817	-0.896	57.539	-5.060	-5.060	0.000	0.000	0.000
147	B	165	LEU	0	-0.043	-0.029	55.641	0.061	0.061	0.000	0.000	0.000
148	B	166	GLU	-1	-0.747	-0.858	53.128	-6.043	-6.043	0.000	0.000	0.000
149	B	167	ASP	-1	-0.828	-0.904	57.307	-5.193	-5.193	0.000	0.000	0.000
150	B	168	MET	0	-0.152	-0.072	60.739	0.060	0.060	0.000	0.000	0.000
151	B	169	LEU	0	-0.063	-0.031	55.212	0.020	0.020	0.000	0.000	0.000
152	B	170	GLU	-1	-0.954	-0.965	56.900	-5.620	-5.620	0.000	0.000	0.000
153	B	171	SER	0	-0.076	-0.030	58.582	0.074	0.074	0.000	0.000	0.000
154	B	172	GLY	0	0.026	0.020	61.879	0.043	0.043	0.000	0.000	0.000
155	B	173	ASN	0	-0.032	-0.037	62.686	0.126	0.126	0.000	0.000	0.000
156	B	174	PRO	0	-0.030	-0.013	64.764	-0.053	-0.053	0.000	0.000	0.000
157	B	175	ALA	0	0.029	0.012	65.211	-0.059	-0.059	0.000	0.000	0.000
158	B	176	ILE	0	-0.012	0.006	63.132	0.096	0.096	0.000	0.000	0.000
159	B	177	PHE	0	0.070	0.027	59.440	0.029	0.029	0.000	0.000	0.000
160	B	178	ALA	0	-0.071	-0.045	65.107	0.031	0.031	0.000	0.000	0.000
161	B	179	SER	0	-0.022	-0.001	68.021	0.077	0.077	0.000	0.000	0.000
162	B	180	GLY	0	0.004	0.010	69.157	0.073	0.073	0.000	0.000	0.000
163	B	181	ILE	0	-0.040	-0.014	65.699	0.054	0.054	0.000	0.000	0.000
164	B	182	ILE	0	0.063	0.033	69.597	0.040	0.040	0.000	0.000	0.000
165	B	183	MET	0	-0.053	-0.062	70.530	-0.081	-0.081	0.000	0.000	0.000
166	B	184	ASP	-1	-0.923	-0.953	72.359	-4.298	-4.298	0.000	0.000	0.000
167	B	185	SER	0	0.053	0.032	69.472	-0.032	-0.032	0.000	0.000	0.000
168	B	186	SER	0	0.031	0.000	68.726	-0.016	-0.016	0.000	0.000	0.000
169	B	187	ILE	0	0.018	0.005	63.934	-0.072	-0.072	0.000	0.000	0.000
170	B	188	SER	0	0.042	0.024	65.080	-0.094	-0.094	0.000	0.000	0.000
171	B	189	LYS	1	0.864	0.940	67.134	4.691	4.691	0.000	0.000	0.000
172	B	190	GLN	0	0.021	0.031	59.887	0.017	0.017	0.000	0.000	0.000
173	B	191	ALA	0	0.019	0.003	61.166	-0.085	-0.085	0.000	0.000	0.000
174	B	192	LEU	0	0.006	0.002	61.458	-0.042	-0.042	0.000	0.000	0.000
175	B	193	SER	0	0.010	0.010	61.655	-0.007	-0.007	0.000	0.000	0.000
176	B	194	GLU	-1	-0.778	-0.856	54.837	-5.908	-5.908	0.000	0.000	0.000
177	B	195	ILE	0	-0.024	-0.019	57.942	-0.091	-0.091	0.000	0.000	0.000
178	B	196	GLU	-1	-0.867	-0.938	59.010	-5.270	-5.270	0.000	0.000	0.000
179	B	197	THR	0	-0.045	-0.017	55.293	-0.053	-0.053	0.000	0.000	0.000
180	B	198	ARG	1	0.740	0.825	51.910	5.973	5.973	0.000	0.000	0.000
181	B	199	HIS	0	0.061	0.037	54.463	-0.177	-0.177	0.000	0.000	0.000
182	B	200	SER	0	0.002	0.004	56.588	-0.058	-0.058	0.000	0.000	0.000
183	B	201	GLU	-1	-0.837	-0.906	50.664	-6.330	-6.330	0.000	0.000	0.000
184	B	202	ILE	0	0.028	0.004	51.691	-0.119	-0.119	0.000	0.000	0.000
185	B	203	ILE	0	0.035	0.029	52.775	-0.036	-0.036	0.000	0.000	0.000
186	B	204	LYS	1	0.785	0.888	52.136	5.929	5.929	0.000	0.000	0.000
187	B	205	LEU	0	-0.061	-0.012	47.435	-0.088	-0.088	0.000	0.000	0.000
188	B	206	GLU	-1	-0.797	-0.905	49.267	-6.133	-6.133	0.000	0.000	0.000
189	B	207	ASN	0	-0.037	-0.015	51.234	0.033	0.033	0.000	0.000	0.000
190	B	208	SER	0	-0.004	0.011	47.183	-0.067	-0.067	0.000	0.000	0.000
191	B	209	ILE	0	0.036	0.013	45.702	-0.099	-0.099	0.000	0.000	0.000
192	B	210	ARG	1	0.947	0.972	47.758	5.804	5.804	0.000	0.000	0.000
193	B	211	GLU	-1	-0.907	-0.941	49.922	-6.202	-6.202	0.000	0.000	0.000
194	B	212	LEU	0	-0.010	-0.016	43.774	-0.051	-0.051	0.000	0.000	0.000
195	B	213	HIS	0	0.011	0.019	46.117	-0.176	-0.176	0.000	0.000	0.000
196	B	214	ASP	-1	-0.821	-0.909	47.275	-6.613	-6.613	0.000	0.000	0.000
197	B	215	MET	0	-0.017	0.015	42.379	-0.096	-0.096	0.000	0.000	0.000
198	B	216	PHE	0	0.001	-0.020	39.954	-0.139	-0.139	0.000	0.000	0.000
199	B	217	MET	0	0.012	0.010	42.992	-0.107	-0.107	0.000	0.000	0.000
200	B	218	ASP	-1	-0.873	-0.920	44.061	-7.196	-7.196	0.000	0.000	0.000
201	B	219	MET	0	-0.007	-0.015	38.556	-0.115	-0.115	0.000	0.000	0.000
202	B	220	ALA	0	-0.002	0.001	39.479	-0.234	-0.234	0.000	0.000	0.000
203	B	221	MET	0	0.019	0.010	41.192	0.013	0.013	0.000	0.000	0.000
204	B	222	LEU	0	-0.034	-0.005	39.193	-0.037	-0.037	0.000	0.000	0.000
205	B	223	VAL	0	-0.029	-0.019	35.587	-0.141	-0.141	0.000	0.000	0.000
206	B	224	GLU	-1	-0.945	-0.957	37.400	-7.519	-7.519	0.000	0.000	0.000
207	B	225	SER	0	-0.081	-0.041	40.117	-0.034	-0.034	0.000	0.000	0.000
208	B	226	GLN	0	-0.039	-0.005	34.520	-0.331	-0.331	0.000	0.000	0.000
209	B	227	GLY	0	0.033	0.036	35.739	-0.143	-0.143	0.000	0.000	0.000
210	B	228	GLU	-1	-0.877	-0.963	31.156	-9.312	-9.312	0.000	0.000	0.000
211	B	229	MET	0	-0.020	-0.013	30.196	-0.488	-0.488	0.000	0.000	0.000
212	B	230	ILE	0	-0.009	0.006	29.327	-0.401	-0.401	0.000	0.000	0.000
213	B	231	ASP	-1	-0.830	-0.908	27.131	-11.631	-11.631	0.000	0.000	0.000
214	B	232	ARG	1	0.785	0.889	25.075	11.253	11.253	0.000	0.000	0.000
215	B	233	ILE	0	0.047	0.004	19.267	0.149	0.149	0.000	0.000	0.000
216	B	234	GLU	-1	-0.845	-0.919	23.098	-12.561	-12.561	0.000	0.000	0.000
217	B	235	TYR	0	0.029	0.019	24.167	0.266	0.266	0.000	0.000	0.000
218	B	236	ASN	0	-0.069	-0.045	25.665	0.590	0.590	0.000	0.000	0.000
219	B	237	VAL	0	-0.082	-0.047	22.130	0.123	0.123	0.000	0.000	0.000
220	B	238	GLU	-1	-0.915	-0.948	25.593	-10.483	-10.483	0.000	0.000	0.000
221	B	239	HIS	0	-0.053	-0.020	28.043	0.517	0.517	0.000	0.000	0.000
222	B	240	ALA	0	-0.089	-0.026	28.127	0.278	0.278	0.000	0.000	0.000
223	B	241	VAL	0	-0.010	-0.005	30.210	-0.081	-0.081	0.000	0.000	0.000
224	B	242	ASP	-1	-0.920	-0.958	30.773	-10.483	-10.483	0.000	0.000	0.000
225	B	243	TYR	0	-0.047	-0.034	31.443	0.334	0.334	0.000	0.000	0.000
226	B	244	VAL	0	0.010	-0.002	33.113	0.092	0.092	0.000	0.000	0.000
227	B	245	GLU	-1	-0.974	-0.982	35.879	-8.682	-8.682	0.000	0.000	0.000
228	B	246	ARG	1	0.948	0.983	37.647	8.379	8.379	0.000	0.000	0.000
229	B	247	ALA	0	0.009	0.001	40.395	-0.030	-0.030	0.000	0.000	0.000
230	B	248	VAL	0	-0.020	-0.003	42.113	0.146	0.146	0.000	0.000	0.000

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