FMO DATABASE

FMODB ID: YV6G2

Calculation Name: 2PJU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2PJU

Chain ID: A

ChEMBL ID:

UniProt ID: P77743

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	186
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1888440.983278
FMO2-HF: Nuclear repulsion	1817647.692197
FMO2-HF: Total energy	-70793.291081
FMO2-MP2: Total energy	-71002.184392

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(A:11:LYS)

Summations of interaction energy for fragment #1(A:11: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.
-162.406	-159.961	31.979	-13.979	-20.444	-0.178

Interaction energy analysis for fragmet #1(A:11:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.866 / q_NPA : 0.942

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	A	13	VAL	0	-0.031	-0.014	3.275	-11.082	-8.754	0.061	-1.243	-1.146	0.001
4	A	14	ILE	0	0.025	0.013	6.008	4.973	4.973	0.000	0.000	0.000	0.000
5	A	15	TRP	0	0.030	0.008	8.518	0.711	0.711	0.000	0.000	0.000	0.000
6	A	16	THR	0	0.002	-0.003	10.872	1.071	1.071	0.000	0.000	0.000	0.000
7	A	17	VAL	0	-0.024	-0.012	13.666	0.528	0.528	0.000	0.000	0.000	0.000
8	A	18	SER	0	-0.034	-0.016	16.916	0.528	0.528	0.000	0.000	0.000	0.000
9	A	19	VAL	0	0.020	-0.006	19.354	0.006	0.006	0.000	0.000	0.000	0.000
10	A	20	THR	0	0.071	0.027	21.858	-0.144	-0.144	0.000	0.000	0.000	0.000
11	A	21	ARG	1	0.914	0.952	21.404	10.626	10.626	0.000	0.000	0.000	0.000
12	A	22	LEU	0	-0.029	-0.003	19.041	-0.336	-0.336	0.000	0.000	0.000	0.000
13	A	23	PHE	0	-0.017	-0.005	16.160	-1.114	-1.114	0.000	0.000	0.000	0.000
14	A	24	GLU	-1	-0.847	-0.903	16.475	-15.919	-15.919	0.000	0.000	0.000	0.000
15	A	25	LEU	0	0.004	0.013	16.776	-0.806	-0.806	0.000	0.000	0.000	0.000
16	A	26	PHE	0	-0.035	-0.048	13.901	-0.829	-0.829	0.000	0.000	0.000	0.000
17	A	27	ARG	1	0.763	0.836	12.392	15.742	15.742	0.000	0.000	0.000	0.000
18	A	28	ASP	-1	-0.845	-0.892	12.074	-19.968	-19.968	0.000	0.000	0.000	0.000
19	A	29	ILE	0	-0.038	-0.020	12.394	-0.290	-0.290	0.000	0.000	0.000	0.000
20	A	30	SER	0	-0.031	-0.018	8.218	-0.345	-0.345	0.000	0.000	0.000	0.000
21	A	31	LEU	0	0.030	0.016	7.561	-4.496	-4.496	0.000	0.000	0.000	0.000
22	A	32	GLU	-1	-0.836	-0.868	8.858	-22.342	-22.342	0.000	0.000	0.000	0.000
23	A	33	PHE	0	-0.033	-0.032	6.799	0.789	0.789	0.000	0.000	0.000	0.000
24	A	34	ASP	-1	-0.784	-0.887	3.625	-57.209	-56.767	0.000	-0.170	-0.271	-0.001
25	A	35	HIS	0	-0.038	-0.014	1.897	-44.708	-45.103	8.089	-4.046	-3.648	-0.052
26	A	36	LEU	0	-0.033	-0.015	2.232	-8.897	-7.707	4.037	-2.137	-3.090	-0.034
27	A	37	ALA	0	-0.006	-0.018	2.541	-0.089	1.778	2.285	-1.043	-3.109	-0.013
28	A	38	ASN	0	-0.039	-0.014	1.833	-56.427	-60.156	17.499	-5.047	-8.723	-0.079
29	A	39	ILE	0	0.062	0.036	3.648	11.971	12.295	0.009	-0.075	-0.258	-0.001
30	A	40	THR	0	-0.060	-0.033	6.545	1.794	1.794	0.000	0.000	0.000	0.000
31	A	41	PRO	0	0.031	0.036	9.993	1.718	1.718	0.000	0.000	0.000	0.000
32	A	42	ILE	0	-0.008	-0.016	12.908	0.850	0.850	0.000	0.000	0.000	0.000
33	A	43	GLN	0	0.012	0.009	16.321	0.766	0.766	0.000	0.000	0.000	0.000
34	A	44	LEU	0	-0.041	-0.020	19.512	0.894	0.894	0.000	0.000	0.000	0.000
35	A	45	GLY	0	0.051	0.005	21.521	-0.384	-0.384	0.000	0.000	0.000	0.000
36	A	46	PHE	0	0.013	-0.006	23.867	0.260	0.260	0.000	0.000	0.000	0.000
37	A	47	GLU	-1	-0.896	-0.940	25.023	-10.854	-10.854	0.000	0.000	0.000	0.000
38	A	48	LYS	1	0.973	0.997	25.447	10.845	10.845	0.000	0.000	0.000	0.000
39	A	49	ALA	0	0.034	0.028	20.997	-0.410	-0.410	0.000	0.000	0.000	0.000
40	A	50	VAL	0	0.015	0.002	21.210	-0.560	-0.560	0.000	0.000	0.000	0.000
41	A	51	THR	0	-0.038	-0.032	22.307	-0.152	-0.152	0.000	0.000	0.000	0.000
42	A	52	TYR	0	-0.002	-0.004	16.377	-0.369	-0.369	0.000	0.000	0.000	0.000
43	A	53	ILE	0	0.031	0.011	16.635	-0.508	-0.508	0.000	0.000	0.000	0.000
44	A	54	ARG	1	0.888	0.936	17.944	12.244	12.244	0.000	0.000	0.000	0.000
45	A	55	LYS	1	0.947	0.968	19.975	12.631	12.631	0.000	0.000	0.000	0.000
46	A	56	LYS	1	0.843	0.929	11.652	25.256	25.256	0.000	0.000	0.000	0.000
47	A	57	LEU	0	0.003	-0.011	14.235	-0.477	-0.477	0.000	0.000	0.000	0.000
48	A	58	ALA	0	-0.070	-0.023	16.168	0.033	0.033	0.000	0.000	0.000	0.000
49	A	59	ASN	0	-0.080	-0.034	16.212	0.900	0.900	0.000	0.000	0.000	0.000
50	A	60	GLU	-1	-0.838	-0.898	11.142	-26.236	-26.236	0.000	0.000	0.000	0.000
51	A	61	ARG	1	0.786	0.854	3.902	36.990	37.408	-0.001	-0.218	-0.199	0.001
52	A	62	CYS	0	-0.013	-0.014	9.959	-2.200	-2.200	0.000	0.000	0.000	0.000
53	A	63	ASP	-1	-0.759	-0.829	6.502	-31.414	-31.414	0.000	0.000	0.000	0.000
54	A	64	ALA	0	0.023	0.005	9.926	2.046	2.046	0.000	0.000	0.000	0.000
55	A	65	ILE	0	-0.009	-0.011	11.166	-1.284	-1.284	0.000	0.000	0.000	0.000
56	A	66	ILE	0	0.003	0.026	11.535	0.921	0.921	0.000	0.000	0.000	0.000
57	A	67	ALA	0	0.023	0.017	15.148	0.093	0.093	0.000	0.000	0.000	0.000
58	A	68	ALA	0	0.045	0.023	18.778	0.151	0.151	0.000	0.000	0.000	0.000
59	A	69	GLY	0	0.026	0.023	21.883	0.333	0.333	0.000	0.000	0.000	0.000
60	A	70	SER	0	0.047	0.012	25.502	-0.324	-0.324	0.000	0.000	0.000	0.000
61	A	71	ASN	0	0.051	0.031	21.956	0.338	0.338	0.000	0.000	0.000	0.000
62	A	72	GLY	0	0.065	0.012	21.689	-0.246	-0.246	0.000	0.000	0.000	0.000
63	A	73	ALA	0	-0.005	-0.003	22.497	-0.159	-0.159	0.000	0.000	0.000	0.000
64	A	74	TYR	0	0.002	0.012	25.270	0.083	0.083	0.000	0.000	0.000	0.000
65	A	75	LEU	0	0.013	0.000	19.919	0.121	0.121	0.000	0.000	0.000	0.000
66	A	76	LYS	1	0.902	0.943	19.726	14.794	14.794	0.000	0.000	0.000	0.000
67	A	77	SER	0	-0.031	-0.021	22.202	0.268	0.268	0.000	0.000	0.000	0.000
68	A	78	ARG	1	0.851	0.931	23.871	11.691	11.691	0.000	0.000	0.000	0.000
69	A	79	LEU	0	-0.016	-0.001	18.537	-0.013	-0.013	0.000	0.000	0.000	0.000
70	A	80	SER	0	0.035	0.020	19.899	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	81	VAL	0	0.022	0.022	13.668	-0.060	-0.060	0.000	0.000	0.000	0.000
72	A	82	PRO	0	0.035	0.005	14.102	0.722	0.722	0.000	0.000	0.000	0.000
73	A	83	VAL	0	-0.022	0.011	14.819	-1.104	-1.104	0.000	0.000	0.000	0.000
74	A	84	ILE	0	0.023	0.021	13.899	1.384	1.384	0.000	0.000	0.000	0.000
75	A	85	LEU	0	-0.068	-0.030	17.003	-0.027	-0.027	0.000	0.000	0.000	0.000
76	A	86	ILE	0	0.051	0.018	16.995	0.607	0.607	0.000	0.000	0.000	0.000
77	A	87	LYS	1	0.950	0.959	21.046	12.262	12.262	0.000	0.000	0.000	0.000
78	A	88	PRO	0	0.044	0.036	24.609	-0.174	-0.174	0.000	0.000	0.000	0.000
79	A	89	SER	0	0.029	0.015	26.163	0.439	0.439	0.000	0.000	0.000	0.000
80	A	90	GLY	0	0.043	0.013	28.438	0.000	0.000	0.000	0.000	0.000	0.000
81	A	91	TYR	0	0.045	0.017	27.442	0.167	0.167	0.000	0.000	0.000	0.000
82	A	92	ASP	-1	-0.780	-0.846	24.344	-13.386	-13.386	0.000	0.000	0.000	0.000
83	A	93	VAL	0	0.036	0.019	27.187	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	94	LEU	0	0.013	0.007	29.756	0.123	0.123	0.000	0.000	0.000	0.000
85	A	95	GLN	0	-0.015	0.000	26.073	0.040	0.040	0.000	0.000	0.000	0.000
86	A	96	PHE	0	0.000	-0.003	24.302	0.003	0.003	0.000	0.000	0.000	0.000
87	A	97	LEU	0	0.033	0.009	28.377	0.116	0.116	0.000	0.000	0.000	0.000
88	A	98	ALA	0	-0.029	-0.016	31.862	0.240	0.240	0.000	0.000	0.000	0.000
89	A	99	LYS	1	0.881	0.936	26.635	11.750	11.750	0.000	0.000	0.000	0.000
90	A	100	ALA	0	0.005	0.017	30.301	0.054	0.054	0.000	0.000	0.000	0.000
91	A	101	GLY	0	0.002	0.006	31.729	0.248	0.248	0.000	0.000	0.000	0.000
92	A	102	LYS	1	0.828	0.892	34.210	8.791	8.791	0.000	0.000	0.000	0.000
93	A	103	LEU	0	-0.027	-0.005	35.117	0.147	0.147	0.000	0.000	0.000	0.000
94	A	104	THR	0	0.033	0.013	36.736	0.174	0.174	0.000	0.000	0.000	0.000
95	A	105	SER	0	-0.064	-0.019	38.510	0.219	0.219	0.000	0.000	0.000	0.000
96	A	106	SER	0	0.019	0.006	40.545	0.026	0.026	0.000	0.000	0.000	0.000
97	A	107	ILE	0	-0.020	0.006	35.664	-0.117	-0.117	0.000	0.000	0.000	0.000
98	A	108	GLY	0	0.084	0.049	38.040	0.185	0.185	0.000	0.000	0.000	0.000
99	A	109	VAL	0	-0.072	-0.045	33.647	-0.338	-0.338	0.000	0.000	0.000	0.000
100	A	110	VAL	0	0.037	0.027	34.618	0.222	0.222	0.000	0.000	0.000	0.000
101	A	111	THR	0	-0.047	-0.053	31.417	-0.378	-0.378	0.000	0.000	0.000	0.000
102	A	112	TYR	0	-0.030	-0.012	31.739	0.158	0.158	0.000	0.000	0.000	0.000
103	A	113	GLN	0	0.000	0.000	33.568	-0.348	-0.348	0.000	0.000	0.000	0.000
104	A	114	GLU	-1	-0.938	-0.955	33.952	-8.993	-8.993	0.000	0.000	0.000	0.000
105	A	115	THR	0	0.013	0.026	35.730	-0.148	-0.148	0.000	0.000	0.000	0.000
106	A	116	ILE	0	0.027	0.006	30.588	-0.011	-0.011	0.000	0.000	0.000	0.000
107	A	117	PRO	0	0.067	0.027	34.450	0.116	0.116	0.000	0.000	0.000	0.000
108	A	118	ALA	0	0.004	-0.005	33.524	0.180	0.180	0.000	0.000	0.000	0.000
109	A	119	LEU	0	-0.005	0.005	33.473	0.033	0.033	0.000	0.000	0.000	0.000
110	A	120	VAL	0	0.046	0.034	36.113	0.228	0.228	0.000	0.000	0.000	0.000
111	A	121	ALA	0	-0.016	-0.011	38.591	0.229	0.229	0.000	0.000	0.000	0.000
112	A	122	PHE	0	0.036	0.021	36.967	0.166	0.166	0.000	0.000	0.000	0.000
113	A	123	GLN	0	0.005	-0.013	39.349	0.014	0.014	0.000	0.000	0.000	0.000
114	A	124	LYS	1	0.903	0.941	41.385	7.418	7.418	0.000	0.000	0.000	0.000
115	A	125	THR	0	-0.053	-0.020	41.936	0.186	0.186	0.000	0.000	0.000	0.000
116	A	126	PHE	0	-0.030	-0.024	39.784	0.108	0.108	0.000	0.000	0.000	0.000
117	A	127	ASN	0	-0.048	-0.007	43.768	0.059	0.059	0.000	0.000	0.000	0.000
118	A	128	LEU	0	0.022	0.020	38.878	0.053	0.053	0.000	0.000	0.000	0.000
119	A	129	ARG	1	0.875	0.936	41.943	7.529	7.529	0.000	0.000	0.000	0.000
120	A	130	LEU	0	0.012	0.010	36.190	-0.149	-0.149	0.000	0.000	0.000	0.000
121	A	131	ASP	-1	-0.767	-0.852	39.914	-7.458	-7.458	0.000	0.000	0.000	0.000
122	A	132	GLN	0	-0.062	-0.050	37.246	-0.363	-0.363	0.000	0.000	0.000	0.000
123	A	133	ARG	1	0.781	0.839	38.461	7.569	7.569	0.000	0.000	0.000	0.000
124	A	134	SER	0	-0.063	-0.046	37.218	-0.205	-0.205	0.000	0.000	0.000	0.000
125	A	135	TYR	0	0.005	0.012	32.180	0.029	0.029	0.000	0.000	0.000	0.000
126	A	136	ILE	0	-0.068	-0.041	36.602	-0.268	-0.268	0.000	0.000	0.000	0.000
127	A	137	THR	0	-0.062	-0.068	36.735	-0.194	-0.194	0.000	0.000	0.000	0.000
128	A	138	GLU	-1	-0.802	-0.904	36.444	-8.805	-8.805	0.000	0.000	0.000	0.000
129	A	139	GLU	-1	-0.923	-0.945	38.141	-7.193	-7.193	0.000	0.000	0.000	0.000
130	A	140	ASP	-1	-0.702	-0.825	40.090	-8.067	-8.067	0.000	0.000	0.000	0.000
131	A	141	ALA	0	-0.019	-0.012	36.822	0.005	0.005	0.000	0.000	0.000	0.000
132	A	142	ARG	1	0.800	0.867	37.504	8.410	8.410	0.000	0.000	0.000	0.000
133	A	143	GLY	0	0.012	0.013	40.778	0.111	0.111	0.000	0.000	0.000	0.000
134	A	144	GLN	0	-0.014	-0.024	40.374	0.080	0.080	0.000	0.000	0.000	0.000
135	A	145	ILE	0	-0.019	-0.007	36.421	0.011	0.011	0.000	0.000	0.000	0.000
136	A	146	ASN	0	0.010	0.000	40.568	0.010	0.010	0.000	0.000	0.000	0.000
137	A	147	GLU	-1	-0.859	-0.901	44.164	-6.853	-6.853	0.000	0.000	0.000	0.000
138	A	148	LEU	0	-0.039	-0.013	39.064	0.046	0.046	0.000	0.000	0.000	0.000
139	A	149	LYS	1	0.863	0.923	41.909	7.690	7.690	0.000	0.000	0.000	0.000
140	A	150	ALA	0	-0.042	-0.017	43.952	0.108	0.108	0.000	0.000	0.000	0.000
141	A	151	ASN	0	-0.055	-0.020	44.672	0.060	0.060	0.000	0.000	0.000	0.000
142	A	152	GLY	0	0.006	0.015	46.090	0.061	0.061	0.000	0.000	0.000	0.000
143	A	153	THR	0	-0.080	-0.044	39.675	-0.135	-0.135	0.000	0.000	0.000	0.000
144	A	154	GLU	-1	-0.816	-0.897	39.080	-7.913	-7.913	0.000	0.000	0.000	0.000
145	A	155	ALA	0	-0.036	-0.022	34.890	-0.180	-0.180	0.000	0.000	0.000	0.000
146	A	156	VAL	0	0.018	0.006	34.803	0.171	0.171	0.000	0.000	0.000	0.000
147	A	157	VAL	0	-0.021	-0.009	30.303	-0.338	-0.338	0.000	0.000	0.000	0.000
148	A	158	GLY	0	0.065	0.012	30.354	0.302	0.302	0.000	0.000	0.000	0.000
149	A	159	ALA	0	-0.013	-0.007	27.443	-0.471	-0.471	0.000	0.000	0.000	0.000
150	A	160	GLY	0	0.023	0.008	26.979	0.223	0.223	0.000	0.000	0.000	0.000
151	A	161	LEU	0	0.099	0.066	27.819	0.150	0.150	0.000	0.000	0.000	0.000
152	A	162	ILE	0	-0.010	0.012	31.375	0.228	0.228	0.000	0.000	0.000	0.000
153	A	163	THR	0	-0.070	-0.040	29.009	0.052	0.052	0.000	0.000	0.000	0.000
154	A	164	ASP	-1	-0.807	-0.905	29.450	-10.972	-10.972	0.000	0.000	0.000	0.000
155	A	165	LEU	0	0.026	0.005	32.158	0.239	0.239	0.000	0.000	0.000	0.000
156	A	166	ALA	0	-0.026	-0.007	34.046	0.259	0.259	0.000	0.000	0.000	0.000
157	A	167	GLU	-1	-0.831	-0.917	31.758	-9.604	-9.604	0.000	0.000	0.000	0.000
158	A	168	GLU	-1	-0.896	-0.930	35.131	-8.498	-8.498	0.000	0.000	0.000	0.000
159	A	169	ALA	0	-0.014	0.008	37.681	0.266	0.266	0.000	0.000	0.000	0.000
160	A	170	GLY	0	0.014	0.009	38.652	0.227	0.227	0.000	0.000	0.000	0.000
161	A	171	MET	0	-0.121	-0.058	37.679	0.248	0.248	0.000	0.000	0.000	0.000
162	A	172	THR	0	0.001	0.007	32.267	-0.136	-0.136	0.000	0.000	0.000	0.000
163	A	173	GLY	0	0.056	0.016	31.707	0.072	0.072	0.000	0.000	0.000	0.000
164	A	174	ILE	0	-0.078	-0.036	29.230	-0.477	-0.477	0.000	0.000	0.000	0.000
165	A	175	PHE	0	0.014	-0.009	21.704	0.048	0.048	0.000	0.000	0.000	0.000
166	A	176	ILE	0	-0.038	-0.023	26.160	-0.208	-0.208	0.000	0.000	0.000	0.000
167	A	177	TYR	0	-0.050	-0.020	21.466	-0.036	-0.036	0.000	0.000	0.000	0.000
168	A	178	SER	0	0.025	-0.017	22.430	-0.516	-0.516	0.000	0.000	0.000	0.000
169	A	179	ALA	0	0.057	0.009	18.611	-0.582	-0.582	0.000	0.000	0.000	0.000
170	A	180	ALA	0	-0.039	-0.006	17.899	-0.979	-0.979	0.000	0.000	0.000	0.000
171	A	181	THR	0	-0.008	-0.029	18.848	-0.797	-0.797	0.000	0.000	0.000	0.000
172	A	182	VAL	0	-0.009	-0.002	14.660	-0.476	-0.476	0.000	0.000	0.000	0.000
173	A	183	ARG	1	0.835	0.882	14.075	18.238	18.238	0.000	0.000	0.000	0.000
174	A	184	GLN	0	-0.065	-0.035	14.354	-0.886	-0.886	0.000	0.000	0.000	0.000
175	A	185	ALA	0	0.026	0.013	15.296	-0.734	-0.734	0.000	0.000	0.000	0.000
176	A	186	PHE	0	0.011	-0.013	9.203	-0.941	-0.941	0.000	0.000	0.000	0.000
177	A	187	SER	0	-0.008	-0.005	10.671	-2.189	-2.189	0.000	0.000	0.000	0.000
178	A	188	ASP	-1	-0.842	-0.912	12.419	-18.078	-18.078	0.000	0.000	0.000	0.000
179	A	189	ALA	0	-0.035	-0.016	10.425	0.356	0.356	0.000	0.000	0.000	0.000
180	A	190	LEU	0	-0.002	0.012	5.827	-0.820	-0.820	0.000	0.000	0.000	0.000
181	A	191	ASP	-1	-0.800	-0.874	9.268	-20.539	-20.539	0.000	0.000	0.000	0.000
182	A	192	MET	0	-0.043	-0.009	11.747	1.197	1.197	0.000	0.000	0.000	0.000
183	A	193	THR	0	-0.024	-0.042	7.095	0.327	0.327	0.000	0.000	0.000	0.000
184	A	194	ARG	1	0.780	0.860	9.464	22.579	22.579	0.000	0.000	0.000	0.000
185	A	195	MET	0	-0.064	-0.029	10.175	1.109	1.109	0.000	0.000	0.000	0.000
186	A	196	SER	0	-0.070	-0.010	11.383	1.503	1.503	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:LYS)