FMO DATABASE

FMODB ID: Q1LJY

Calculation Name: 3K5B-E-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3K5B

Chain ID: E

ChEMBL ID:

UniProt ID: P74901

Base Structure: X-ray

Registration Date: 2023-03-14

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	186
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1330550.742402
FMO2-HF: Nuclear repulsion	1259576.478658
FMO2-HF: Total energy	-70974.263744
FMO2-MP2: Total energy	-71183.81661

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(E:3:LYS)

Summations of interaction energy for fragment #1(E:3: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.
-147.047	-135.826	3.539	-7.081	-7.682	-0.08

Interaction energy analysis for fragmet #1(E:3:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.915 / q_NPA : 0.954

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	E	5	GLU	-1	-0.911	-0.950	2.181	-121.514	-112.270	2.976	-6.474	-5.747	-0.077
4	E	6	ALA	0	0.015	-0.008	2.760	7.827	9.296	0.562	-0.517	-1.515	-0.003
5	E	7	ILE	0	0.017	0.016	4.014	6.766	7.274	0.001	-0.090	-0.420	0.000
6	E	8	LEU	0	0.022	0.010	6.005	3.573	3.573	0.000	0.000	0.000	0.000
7	E	9	SER	0	-0.010	-0.024	7.131	4.105	4.105	0.000	0.000	0.000	0.000
8	E	10	GLN	0	-0.065	-0.026	7.536	1.863	1.863	0.000	0.000	0.000	0.000
9	E	11	GLU	-1	-0.935	-0.965	9.366	-20.527	-20.527	0.000	0.000	0.000	0.000
10	E	12	VAL	0	-0.028	0.000	11.759	1.848	1.848	0.000	0.000	0.000	0.000
11	E	13	GLU	-1	-0.908	-0.950	12.926	-17.053	-17.053	0.000	0.000	0.000	0.000
12	E	14	ALA	0	0.017	-0.011	14.131	-0.139	-0.139	0.000	0.000	0.000	0.000
13	E	15	GLU	-1	-0.902	-0.938	16.030	-14.714	-14.714	0.000	0.000	0.000	0.000
14	E	16	ILE	0	-0.094	-0.051	16.199	1.119	1.119	0.000	0.000	0.000	0.000
15	E	17	GLN	0	0.020	0.003	17.667	-0.090	-0.090	0.000	0.000	0.000	0.000
16	E	18	ALA	0	0.022	0.023	20.183	0.858	0.858	0.000	0.000	0.000	0.000
17	E	19	LEU	0	0.009	-0.002	22.097	0.789	0.789	0.000	0.000	0.000	0.000
18	E	20	LEU	0	-0.028	-0.017	22.291	0.680	0.680	0.000	0.000	0.000	0.000
19	E	21	GLN	0	-0.039	-0.009	22.398	0.008	0.008	0.000	0.000	0.000	0.000
20	E	22	GLU	-1	-0.949	-0.978	25.928	-10.688	-10.688	0.000	0.000	0.000	0.000
21	E	23	ALA	0	-0.090	-0.063	27.738	0.515	0.515	0.000	0.000	0.000	0.000
22	E	24	GLU	-1	-0.909	-0.949	29.084	-9.743	-9.743	0.000	0.000	0.000	0.000
23	E	25	ALA	0	0.003	0.007	30.374	0.244	0.244	0.000	0.000	0.000	0.000
24	E	26	LYS	1	0.883	0.940	30.335	10.599	10.599	0.000	0.000	0.000	0.000
25	E	27	ALA	0	0.022	0.018	33.636	0.331	0.331	0.000	0.000	0.000	0.000
26	E	28	GLU	-1	-0.940	-0.945	34.258	-8.513	-8.513	0.000	0.000	0.000	0.000
27	E	29	ALA	0	0.027	0.005	36.487	0.298	0.298	0.000	0.000	0.000	0.000
28	E	30	VAL	0	0.012	-0.006	38.172	0.246	0.246	0.000	0.000	0.000	0.000
29	E	31	LYS	1	0.839	0.913	39.493	7.686	7.686	0.000	0.000	0.000	0.000
30	E	32	ARG	1	0.872	0.938	39.797	7.768	7.768	0.000	0.000	0.000	0.000
31	E	33	GLU	-1	-0.915	-0.941	42.497	-7.047	-7.047	0.000	0.000	0.000	0.000
32	E	34	ALA	0	0.046	0.019	43.948	0.211	0.211	0.000	0.000	0.000	0.000
33	E	35	GLU	-1	-0.849	-0.919	44.504	-6.927	-6.927	0.000	0.000	0.000	0.000
34	E	36	GLU	-1	-0.948	-1.004	44.787	-6.851	-6.851	0.000	0.000	0.000	0.000
35	E	37	LYS	1	0.922	0.995	48.209	6.336	6.336	0.000	0.000	0.000	0.000
36	E	38	ALA	0	0.023	-0.006	49.814	0.183	0.183	0.000	0.000	0.000	0.000
37	E	39	LYS	1	1.009	1.007	51.193	6.175	6.175	0.000	0.000	0.000	0.000
38	E	40	ALA	0	0.015	-0.001	52.779	0.155	0.155	0.000	0.000	0.000	0.000
39	E	41	LEU	0	-0.098	-0.044	54.077	0.122	0.122	0.000	0.000	0.000	0.000
40	E	42	LEU	0	-0.006	-0.004	55.804	0.097	0.097	0.000	0.000	0.000	0.000
41	E	43	GLN	0	0.048	0.036	56.569	0.165	0.165	0.000	0.000	0.000	0.000
42	E	44	ALA	0	-0.007	-0.004	58.798	0.107	0.107	0.000	0.000	0.000	0.000
43	E	45	ARG	1	0.949	0.973	60.332	5.387	5.387	0.000	0.000	0.000	0.000
44	E	46	GLU	-1	-0.878	-0.947	59.305	-5.276	-5.276	0.000	0.000	0.000	0.000
45	E	47	ARG	1	0.900	0.935	59.842	5.308	5.308	0.000	0.000	0.000	0.000
46	E	48	ALA	0	-0.033	-0.006	64.879	0.091	0.091	0.000	0.000	0.000	0.000
47	E	49	LEU	0	0.020	0.003	65.680	0.087	0.087	0.000	0.000	0.000	0.000
48	E	50	GLU	-1	-0.828	-0.902	67.698	-4.536	-4.536	0.000	0.000	0.000	0.000
49	E	51	ALA	0	0.010	0.015	69.757	0.093	0.093	0.000	0.000	0.000	0.000
50	E	52	GLN	0	-0.031	-0.038	68.863	0.025	0.025	0.000	0.000	0.000	0.000
51	E	53	TYR	0	0.022	0.022	72.497	0.066	0.066	0.000	0.000	0.000	0.000
52	E	54	ARG	1	0.846	0.917	71.836	4.465	4.465	0.000	0.000	0.000	0.000
53	E	55	ALA	0	-0.039	-0.018	75.531	0.069	0.069	0.000	0.000	0.000	0.000
54	E	56	ALA	0	0.000	-0.006	76.829	0.067	0.067	0.000	0.000	0.000	0.000
55	E	57	LEU	0	0.058	0.018	77.831	0.055	0.055	0.000	0.000	0.000	0.000
56	E	58	ARG	1	1.018	1.026	79.154	4.063	4.063	0.000	0.000	0.000	0.000
57	E	59	ARG	1	0.888	0.953	81.504	3.903	3.903	0.000	0.000	0.000	0.000
58	E	60	ALA	0	0.006	-0.013	82.680	0.056	0.056	0.000	0.000	0.000	0.000
59	E	61	GLU	-1	-0.901	-0.930	82.295	-3.868	-3.868	0.000	0.000	0.000	0.000
60	E	62	SER	0	0.012	0.004	85.931	0.052	0.052	0.000	0.000	0.000	0.000
61	E	63	ALA	0	-0.034	-0.004	87.333	0.050	0.050	0.000	0.000	0.000	0.000
62	E	64	GLY	0	0.045	0.018	88.393	0.047	0.047	0.000	0.000	0.000	0.000
63	E	65	GLU	-1	-0.902	-0.964	89.456	-3.555	-3.555	0.000	0.000	0.000	0.000
64	E	66	LEU	0	-0.088	-0.053	91.739	0.055	0.055	0.000	0.000	0.000	0.000
65	E	67	LEU	0	-0.056	-0.033	91.846	0.046	0.046	0.000	0.000	0.000	0.000
66	E	68	VAL	0	0.028	0.035	94.034	0.042	0.042	0.000	0.000	0.000	0.000
67	E	69	ALA	0	-0.007	-0.008	96.284	0.048	0.048	0.000	0.000	0.000	0.000
68	E	70	THR	0	-0.003	0.009	97.386	0.053	0.053	0.000	0.000	0.000	0.000
69	E	71	ALA	0	0.093	0.055	98.982	0.040	0.040	0.000	0.000	0.000	0.000
70	E	72	ARG	1	0.925	0.960	99.873	3.241	3.241	0.000	0.000	0.000	0.000
71	E	73	THR	0	-0.073	-0.048	101.719	0.040	0.040	0.000	0.000	0.000	0.000
72	E	74	GLN	0	-0.039	-0.017	103.569	0.002	0.002	0.000	0.000	0.000	0.000
73	E	75	ALA	0	0.053	0.039	105.001	0.032	0.032	0.000	0.000	0.000	0.000
74	E	76	ARG	1	0.893	0.933	104.352	3.108	3.108	0.000	0.000	0.000	0.000
75	E	77	GLY	0	-0.003	-0.007	107.849	0.032	0.032	0.000	0.000	0.000	0.000
76	E	78	GLU	-1	-0.828	-0.918	108.069	-2.983	-2.983	0.000	0.000	0.000	0.000
77	E	79	VAL	0	-0.001	0.010	111.219	0.033	0.033	0.000	0.000	0.000	0.000
78	E	80	LEU	0	-0.034	-0.020	111.655	0.034	0.034	0.000	0.000	0.000	0.000
79	E	81	GLU	-1	-0.950	-0.985	113.252	-2.857	-2.857	0.000	0.000	0.000	0.000
80	E	82	GLU	-1	-0.849	-0.928	115.553	-2.718	-2.718	0.000	0.000	0.000	0.000
81	E	83	VAL	0	-0.039	-0.027	117.186	0.034	0.034	0.000	0.000	0.000	0.000
82	E	84	ARG	1	0.879	0.947	118.457	2.754	2.754	0.000	0.000	0.000	0.000
83	E	85	ARG	1	0.909	0.964	119.610	2.722	2.722	0.000	0.000	0.000	0.000
84	E	86	ARG	1	0.922	0.963	121.172	2.719	2.719	0.000	0.000	0.000	0.000
85	E	87	VAL	0	0.015	0.014	122.797	0.026	0.026	0.000	0.000	0.000	0.000
86	E	88	ARG	1	0.991	0.971	120.841	2.693	2.693	0.000	0.000	0.000	0.000
87	E	89	GLU	-1	-0.976	-0.972	125.868	-2.568	-2.568	0.000	0.000	0.000	0.000
88	E	90	ALA	0	-0.031	-0.013	127.707	0.024	0.024	0.000	0.000	0.000	0.000
89	E	91	LEU	0	-0.023	-0.029	128.627	0.023	0.023	0.000	0.000	0.000	0.000
90	E	92	GLU	-1	-0.848	-0.922	129.530	-2.503	-2.503	0.000	0.000	0.000	0.000
91	E	93	ALA	0	-0.006	0.005	131.651	0.018	0.018	0.000	0.000	0.000	0.000
92	E	94	LEU	0	-0.083	-0.044	133.443	0.014	0.014	0.000	0.000	0.000	0.000
93	E	95	PRO	0	0.046	-0.003	135.515	0.017	0.017	0.000	0.000	0.000	0.000
94	E	96	GLN	0	-0.039	-0.006	137.123	0.009	0.009	0.000	0.000	0.000	0.000
95	E	97	LYS	1	0.914	0.962	135.086	2.412	2.412	0.000	0.000	0.000	0.000
96	E	98	PRO	0	0.040	0.029	140.380	0.009	0.009	0.000	0.000	0.000	0.000
97	E	99	GLU	-1	-0.900	-0.952	138.781	-2.363	-2.363	0.000	0.000	0.000	0.000
98	E	100	TRP	0	0.011	0.010	137.246	-0.019	-0.019	0.000	0.000	0.000	0.000
99	E	101	PRO	0	0.000	-0.010	140.685	-0.003	-0.003	0.000	0.000	0.000	0.000
100	E	102	GLU	-1	-0.942	-0.988	142.404	-2.259	-2.259	0.000	0.000	0.000	0.000
101	E	103	VAL	0	-0.039	-0.006	136.661	-0.008	-0.008	0.000	0.000	0.000	0.000
102	E	104	VAL	0	0.025	0.012	139.685	-0.006	-0.006	0.000	0.000	0.000	0.000
103	E	105	ARG	1	0.922	0.969	140.962	2.218	2.218	0.000	0.000	0.000	0.000
104	E	106	LYS	1	0.875	0.946	138.653	2.355	2.355	0.000	0.000	0.000	0.000
105	E	107	LEU	0	-0.030	-0.017	134.891	-0.013	-0.013	0.000	0.000	0.000	0.000
106	E	108	ALA	0	0.018	0.001	138.823	-0.006	-0.006	0.000	0.000	0.000	0.000
107	E	109	LEU	0	-0.022	-0.010	141.588	0.008	0.008	0.000	0.000	0.000	0.000
108	E	110	GLU	-1	-0.829	-0.914	135.795	-2.402	-2.402	0.000	0.000	0.000	0.000
109	E	111	ALA	0	-0.047	-0.024	138.977	-0.008	-0.008	0.000	0.000	0.000	0.000
110	E	112	LEU	0	-0.064	-0.033	139.956	0.002	0.002	0.000	0.000	0.000	0.000
111	E	113	GLU	-1	-0.976	-0.970	140.797	-2.311	-2.311	0.000	0.000	0.000	0.000
112	E	114	ALA	0	-0.054	-0.018	137.148	-0.007	-0.007	0.000	0.000	0.000	0.000
113	E	115	LEU	0	-0.042	-0.034	134.709	0.009	0.009	0.000	0.000	0.000	0.000
114	E	116	PRO	0	-0.040	-0.021	138.126	0.010	0.010	0.000	0.000	0.000	0.000
115	E	117	GLY	0	0.052	0.050	141.217	0.009	0.009	0.000	0.000	0.000	0.000
116	E	118	ALA	0	0.020	0.000	144.665	-0.008	-0.008	0.000	0.000	0.000	0.000
117	E	119	LYS	1	0.900	0.949	146.485	2.209	2.209	0.000	0.000	0.000	0.000
118	E	120	ALA	0	-0.044	-0.015	145.994	0.019	0.019	0.000	0.000	0.000	0.000
119	E	121	LEU	0	-0.017	0.015	141.553	-0.020	-0.020	0.000	0.000	0.000	0.000
120	E	122	VAL	0	-0.012	0.000	140.956	0.013	0.013	0.000	0.000	0.000	0.000
121	E	123	ALA	0	0.057	0.012	140.727	-0.018	-0.018	0.000	0.000	0.000	0.000
122	E	124	ASN	0	0.043	0.033	138.385	-0.003	-0.003	0.000	0.000	0.000	0.000
123	E	125	PRO	0	0.065	0.016	141.860	0.010	0.010	0.000	0.000	0.000	0.000
124	E	126	GLU	-1	-0.937	-0.985	142.930	-2.238	-2.238	0.000	0.000	0.000	0.000
125	E	127	ASP	-1	-0.879	-0.954	140.972	-2.334	-2.334	0.000	0.000	0.000	0.000
126	E	128	LEU	0	-0.045	-0.004	144.195	0.013	0.013	0.000	0.000	0.000	0.000
127	E	129	PRO	0	-0.021	-0.004	147.370	0.014	0.014	0.000	0.000	0.000	0.000
128	E	130	HIS	0	-0.067	-0.020	144.961	0.021	0.021	0.000	0.000	0.000	0.000
129	E	131	LEU	0	-0.023	-0.011	143.897	-0.010	-0.010	0.000	0.000	0.000	0.000
130	E	132	GLU	-1	-0.736	-0.863	147.901	-2.148	-2.148	0.000	0.000	0.000	0.000
131	E	133	ALA	0	-0.057	-0.032	150.130	0.016	0.016	0.000	0.000	0.000	0.000
132	E	134	MET	0	0.040	0.002	148.952	0.015	0.015	0.000	0.000	0.000	0.000
133	E	135	ALA	0	-0.030	0.012	150.721	0.001	0.001	0.000	0.000	0.000	0.000
134	E	136	ARG	1	0.837	0.884	151.953	2.127	2.127	0.000	0.000	0.000	0.000
135	E	137	GLU	-1	-0.896	-0.922	152.733	-2.087	-2.087	0.000	0.000	0.000	0.000
136	E	138	ARG	1	0.802	0.888	153.096	2.085	2.085	0.000	0.000	0.000	0.000
137	E	139	GLY	0	0.041	0.034	150.119	-0.010	-0.010	0.000	0.000	0.000	0.000
138	E	140	VAL	0	-0.076	-0.041	149.928	-0.002	-0.002	0.000	0.000	0.000	0.000
139	E	141	GLU	-1	-0.776	-0.895	144.946	-2.272	-2.272	0.000	0.000	0.000	0.000
140	E	142	LEU	0	-0.048	-0.041	144.532	0.015	0.015	0.000	0.000	0.000	0.000
141	E	143	GLN	0	-0.024	-0.028	146.690	-0.019	-0.019	0.000	0.000	0.000	0.000
142	E	144	ALA	0	0.055	0.022	145.905	-0.009	-0.009	0.000	0.000	0.000	0.000
143	E	145	GLU	-1	-0.948	-0.964	139.401	-2.365	-2.365	0.000	0.000	0.000	0.000
144	E	146	PRO	0	-0.028	-0.019	138.781	-0.009	-0.009	0.000	0.000	0.000	0.000
145	E	147	ALA	0	-0.019	-0.003	135.811	-0.020	-0.020	0.000	0.000	0.000	0.000
146	E	148	LEU	0	-0.010	-0.003	135.524	-0.020	-0.020	0.000	0.000	0.000	0.000
147	E	149	ARG	1	0.828	0.918	130.508	2.471	2.471	0.000	0.000	0.000	0.000
148	E	150	LEU	0	0.005	0.001	132.380	0.011	0.011	0.000	0.000	0.000	0.000
149	E	151	GLY	0	-0.008	-0.014	134.571	-0.018	-0.018	0.000	0.000	0.000	0.000
150	E	152	VAL	0	0.020	0.030	136.246	0.011	0.011	0.000	0.000	0.000	0.000
151	E	153	ARG	1	0.835	0.915	135.916	2.392	2.392	0.000	0.000	0.000	0.000
152	E	154	ALA	0	0.063	0.021	138.629	0.018	0.018	0.000	0.000	0.000	0.000
153	E	155	VAL	0	-0.074	-0.036	140.036	-0.019	-0.019	0.000	0.000	0.000	0.000
154	E	156	GLY	0	0.066	0.022	141.670	0.015	0.015	0.000	0.000	0.000	0.000
155	E	157	ALA	0	-0.016	-0.016	143.085	0.017	0.017	0.000	0.000	0.000	0.000
156	E	158	GLU	-1	-0.885	-0.935	144.813	-2.234	-2.234	0.000	0.000	0.000	0.000
157	E	159	GLY	0	-0.019	-0.004	142.274	-0.014	-0.014	0.000	0.000	0.000	0.000
158	E	160	LYS	1	0.937	0.936	138.766	2.341	2.341	0.000	0.000	0.000	0.000
159	E	161	THR	0	-0.019	0.019	138.139	0.009	0.009	0.000	0.000	0.000	0.000
160	E	162	GLN	0	-0.040	-0.035	135.269	-0.007	-0.007	0.000	0.000	0.000	0.000
161	E	163	VAL	0	0.046	0.038	135.326	-0.019	-0.019	0.000	0.000	0.000	0.000
162	E	164	GLU	-1	-0.860	-0.918	132.943	-2.441	-2.441	0.000	0.000	0.000	0.000
163	E	165	ASN	0	-0.019	-0.012	133.492	-0.019	-0.019	0.000	0.000	0.000	0.000
164	E	166	SER	0	0.079	0.020	131.639	0.011	0.011	0.000	0.000	0.000	0.000
165	E	167	LEU	0	0.051	0.024	131.293	-0.020	-0.020	0.000	0.000	0.000	0.000
166	E	168	LEU	0	0.026	0.016	127.758	-0.022	-0.022	0.000	0.000	0.000	0.000
167	E	169	ALA	0	0.058	0.027	126.752	-0.021	-0.021	0.000	0.000	0.000	0.000
168	E	170	ARG	1	0.897	0.944	126.674	2.456	2.456	0.000	0.000	0.000	0.000
169	E	171	MET	0	-0.036	0.013	124.079	-0.021	-0.021	0.000	0.000	0.000	0.000
170	E	172	ASP	-1	-0.851	-0.942	122.360	-2.690	-2.690	0.000	0.000	0.000	0.000
171	E	173	ARG	1	0.849	0.936	121.765	2.543	2.543	0.000	0.000	0.000	0.000
172	E	174	ALA	0	0.025	-0.011	122.239	0.016	0.016	0.000	0.000	0.000	0.000
173	E	175	TRP	0	-0.034	-0.021	115.927	-0.006	-0.006	0.000	0.000	0.000	0.000
174	E	176	ASP	-1	-0.918	-0.951	115.833	-2.843	-2.843	0.000	0.000	0.000	0.000
175	E	177	ALA	0	-0.025	0.010	117.468	-0.011	-0.011	0.000	0.000	0.000	0.000
176	E	178	MET	0	-0.032	-0.028	118.629	-0.003	-0.003	0.000	0.000	0.000	0.000
177	E	179	SER	0	0.045	0.027	114.093	-0.007	-0.007	0.000	0.000	0.000	0.000
178	E	180	SER	0	0.020	0.008	113.250	-0.006	-0.006	0.000	0.000	0.000	0.000
179	E	181	LYS	1	0.949	0.974	114.190	2.752	2.752	0.000	0.000	0.000	0.000
180	E	182	VAL	0	0.061	0.033	115.974	0.004	0.004	0.000	0.000	0.000	0.000
181	E	183	ALA	0	0.048	0.016	111.627	-0.007	-0.007	0.000	0.000	0.000	0.000
182	E	184	GLN	0	-0.082	-0.054	113.064	-0.014	-0.014	0.000	0.000	0.000	0.000
183	E	185	ALA	0	-0.042	-0.022	114.078	-0.002	-0.002	0.000	0.000	0.000	0.000
184	E	186	LEU	0	-0.044	0.000	113.586	0.005	0.005	0.000	0.000	0.000	0.000
185	E	187	TRP	0	-0.045	-0.022	109.286	-0.011	-0.011	0.000	0.000	0.000	0.000
186	E	188	GLY	0	-0.001	0.011	110.131	-0.004	-0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(E:3:LYS)