FMO DATABASE

FMODB ID: G5QJ1

Calculation Name: 4DEJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4DEJ

Chain ID: A

ChEMBL ID:

UniProt ID: Q5R0K1

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	202
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2447775.508891
FMO2-HF: Nuclear repulsion	2365360.924429
FMO2-HF: Total energy	-82414.584462
FMO2-MP2: Total energy	-82654.121222

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:7:LYS)

Summations of interaction energy for fragment #1(A:7: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.
-162.432	-160.788	-0.008	-0.626	-1.009	0.002

Interaction energy analysis for fragmet #1(A:7:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 1.017 / q_NPA : 0.994

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	9	SER	0	0.018	0.002	3.822	2.281	3.660	-0.006	-0.617	-0.756	0.002
4	A	10	VAL	0	-0.029	-0.010	6.168	3.630	3.630	0.000	0.000	0.000	0.000
5	A	11	MET	0	0.004	0.017	6.549	-2.065	-2.065	0.000	0.000	0.000	0.000
6	A	12	THR	0	-0.007	-0.012	7.155	-1.412	-1.412	0.000	0.000	0.000	0.000
7	A	13	LEU	0	0.005	0.012	9.108	0.967	0.967	0.000	0.000	0.000	0.000
8	A	14	TYR	0	-0.026	-0.039	9.463	-0.839	-0.839	0.000	0.000	0.000	0.000
9	A	15	SER	0	0.014	-0.002	14.307	1.335	1.335	0.000	0.000	0.000	0.000
10	A	16	GLY	0	0.067	0.025	17.760	-0.336	-0.336	0.000	0.000	0.000	0.000
11	A	17	LYS	1	0.874	0.915	20.116	14.168	14.168	0.000	0.000	0.000	0.000
12	A	18	ASP	-1	-0.762	-0.889	23.030	-10.549	-10.549	0.000	0.000	0.000	0.000
13	A	19	ASP	-1	-0.793	-0.858	22.727	-12.349	-12.349	0.000	0.000	0.000	0.000
14	A	20	LEU	0	0.011	0.016	24.962	-0.172	-0.172	0.000	0.000	0.000	0.000
15	A	21	LYS	1	0.871	0.889	23.459	10.867	10.867	0.000	0.000	0.000	0.000
16	A	22	SER	0	-0.015	-0.039	20.554	-0.626	-0.626	0.000	0.000	0.000	0.000
17	A	23	HIS	0	0.004	0.030	21.028	-0.259	-0.259	0.000	0.000	0.000	0.000
18	A	24	GLN	0	0.007	0.000	23.490	-0.242	-0.242	0.000	0.000	0.000	0.000
19	A	25	VAL	0	-0.024	-0.013	17.168	-0.028	-0.028	0.000	0.000	0.000	0.000
20	A	26	ARG	1	0.765	0.835	18.983	13.346	13.346	0.000	0.000	0.000	0.000
21	A	27	LEU	0	0.000	0.008	20.409	-0.026	-0.026	0.000	0.000	0.000	0.000
22	A	28	VAL	0	0.016	0.005	20.471	0.138	0.138	0.000	0.000	0.000	0.000
23	A	29	LEU	0	-0.019	-0.018	15.444	-0.025	-0.025	0.000	0.000	0.000	0.000
24	A	30	ALA	0	0.017	0.023	19.133	-0.196	-0.196	0.000	0.000	0.000	0.000
25	A	31	GLU	-1	-0.835	-0.874	21.908	-10.232	-10.232	0.000	0.000	0.000	0.000
26	A	32	LYS	1	0.699	0.830	19.780	12.110	12.110	0.000	0.000	0.000	0.000
27	A	33	GLY	0	0.000	0.019	21.103	-0.021	-0.021	0.000	0.000	0.000	0.000
28	A	34	VAL	0	-0.062	-0.021	15.591	-0.414	-0.414	0.000	0.000	0.000	0.000
29	A	35	GLY	0	-0.003	0.001	15.424	0.101	0.101	0.000	0.000	0.000	0.000
30	A	36	VAL	0	-0.038	-0.034	11.749	-1.021	-1.021	0.000	0.000	0.000	0.000
31	A	37	GLU	-1	-0.833	-0.890	7.518	-37.906	-37.906	0.000	0.000	0.000	0.000
32	A	38	ILE	0	-0.004	-0.011	11.464	-0.343	-0.343	0.000	0.000	0.000	0.000
33	A	39	THR	0	-0.018	0.000	10.970	-0.797	-0.797	0.000	0.000	0.000	0.000
34	A	40	TYR	0	-0.026	-0.030	13.317	0.626	0.626	0.000	0.000	0.000	0.000
35	A	41	VAL	0	-0.006	-0.003	15.946	-0.570	-0.570	0.000	0.000	0.000	0.000
36	A	42	THR	0	-0.028	-0.019	18.355	0.589	0.589	0.000	0.000	0.000	0.000
37	A	43	ASP	-1	-0.829	-0.918	21.339	-13.094	-13.094	0.000	0.000	0.000	0.000
38	A	44	GLU	-1	-0.979	-0.978	22.793	-11.769	-11.769	0.000	0.000	0.000	0.000
39	A	45	SER	0	-0.066	-0.037	18.846	-0.351	-0.351	0.000	0.000	0.000	0.000
40	A	46	THR	0	0.023	0.020	17.550	-0.108	-0.108	0.000	0.000	0.000	0.000
41	A	47	PRO	0	-0.001	-0.009	12.177	0.206	0.206	0.000	0.000	0.000	0.000
42	A	48	GLU	-1	-0.917	-0.958	11.276	-22.584	-22.584	0.000	0.000	0.000	0.000
43	A	49	ASP	-1	-0.849	-0.920	8.214	-30.645	-30.645	0.000	0.000	0.000	0.000
44	A	50	LEU	0	-0.041	-0.020	10.344	0.650	0.650	0.000	0.000	0.000	0.000
45	A	51	LEU	0	-0.015	-0.013	13.122	1.116	1.116	0.000	0.000	0.000	0.000
46	A	52	GLN	0	-0.053	-0.015	10.820	-0.361	-0.361	0.000	0.000	0.000	0.000
47	A	53	LEU	0	-0.044	-0.013	8.332	0.589	0.589	0.000	0.000	0.000	0.000
48	A	54	ASN	0	-0.010	-0.016	12.832	1.539	1.539	0.000	0.000	0.000	0.000
49	A	55	PRO	0	-0.003	0.018	16.259	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	56	TYR	0	-0.050	-0.028	19.404	1.097	1.097	0.000	0.000	0.000	0.000
51	A	57	PRO	0	-0.018	-0.024	21.190	-0.385	-0.385	0.000	0.000	0.000	0.000
52	A	58	GLU	-1	-0.831	-0.899	22.537	-13.314	-13.314	0.000	0.000	0.000	0.000
53	A	59	ALA	0	-0.002	0.006	17.613	-0.070	-0.070	0.000	0.000	0.000	0.000
54	A	60	LYS	1	0.792	0.898	17.333	12.133	12.133	0.000	0.000	0.000	0.000
55	A	61	PRO	0	-0.024	-0.003	17.655	0.626	0.626	0.000	0.000	0.000	0.000
56	A	62	THR	0	-0.014	-0.027	12.470	0.501	0.501	0.000	0.000	0.000	0.000
57	A	63	LEU	0	-0.024	0.006	11.466	-0.965	-0.965	0.000	0.000	0.000	0.000
58	A	64	VAL	0	0.033	0.007	6.237	0.417	0.417	0.000	0.000	0.000	0.000
59	A	65	ASP	-1	-0.795	-0.901	7.026	-24.410	-24.410	0.000	0.000	0.000	0.000
60	A	66	ARG	1	0.808	0.892	4.361	29.094	29.191	-0.001	-0.005	-0.090	0.000
61	A	67	GLU	-1	-0.875	-0.929	4.842	-31.713	-31.545	-0.001	-0.004	-0.163	0.000
62	A	68	LEU	0	-0.080	-0.020	7.555	1.638	1.638	0.000	0.000	0.000	0.000
63	A	69	VAL	0	0.022	0.013	9.423	-1.096	-1.096	0.000	0.000	0.000	0.000
64	A	70	LEU	0	-0.036	-0.015	11.266	1.294	1.294	0.000	0.000	0.000	0.000
65	A	71	TYR	0	0.071	0.024	14.564	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	72	ASN	0	0.008	-0.007	17.329	0.503	0.503	0.000	0.000	0.000	0.000
67	A	73	ALA	0	0.084	0.044	19.977	-0.308	-0.308	0.000	0.000	0.000	0.000
68	A	74	GLN	0	-0.009	-0.009	21.395	-0.010	-0.010	0.000	0.000	0.000	0.000
69	A	75	ILE	0	0.000	0.000	18.609	0.111	0.111	0.000	0.000	0.000	0.000
70	A	76	ILE	0	-0.020	-0.003	15.982	-0.197	-0.197	0.000	0.000	0.000	0.000
71	A	77	MET	0	-0.011	-0.011	18.248	-0.139	-0.139	0.000	0.000	0.000	0.000
72	A	78	GLU	-1	-0.788	-0.864	21.051	-10.254	-10.254	0.000	0.000	0.000	0.000
73	A	79	TYR	0	0.013	0.018	12.083	0.221	0.221	0.000	0.000	0.000	0.000
74	A	80	LEU	0	-0.024	-0.021	15.278	-0.194	-0.194	0.000	0.000	0.000	0.000
75	A	81	ASP	-1	-0.806	-0.905	18.524	-10.940	-10.940	0.000	0.000	0.000	0.000
76	A	82	GLU	-1	-0.970	-0.976	20.905	-10.993	-10.993	0.000	0.000	0.000	0.000
77	A	83	ARG	1	0.810	0.904	11.271	18.116	18.116	0.000	0.000	0.000	0.000
78	A	84	PHE	0	-0.032	-0.032	13.851	-0.371	-0.371	0.000	0.000	0.000	0.000
79	A	85	PRO	0	0.029	0.018	19.906	0.309	0.309	0.000	0.000	0.000	0.000
80	A	86	HIS	0	-0.067	0.004	23.225	0.558	0.558	0.000	0.000	0.000	0.000
81	A	87	PRO	0	0.064	0.024	23.686	-0.388	-0.388	0.000	0.000	0.000	0.000
82	A	88	PRO	0	0.021	0.010	25.834	-0.318	-0.318	0.000	0.000	0.000	0.000
83	A	89	LEU	0	0.034	0.022	24.291	0.228	0.228	0.000	0.000	0.000	0.000
84	A	90	MET	0	-0.041	-0.014	26.826	0.307	0.307	0.000	0.000	0.000	0.000
85	A	91	PRO	0	0.022	0.012	29.364	0.074	0.074	0.000	0.000	0.000	0.000
86	A	92	VAL	0	0.032	0.014	31.471	-0.177	-0.177	0.000	0.000	0.000	0.000
87	A	93	TYR	0	0.009	0.001	33.256	-0.031	-0.031	0.000	0.000	0.000	0.000
88	A	94	PRO	0	0.048	0.000	34.511	-0.056	-0.056	0.000	0.000	0.000	0.000
89	A	95	VAL	0	0.028	0.019	35.593	-0.084	-0.084	0.000	0.000	0.000	0.000
90	A	96	ALA	0	0.048	0.027	36.303	-0.010	-0.010	0.000	0.000	0.000	0.000
91	A	97	ARG	1	0.933	0.978	26.903	9.615	9.615	0.000	0.000	0.000	0.000
92	A	98	GLY	0	0.006	0.011	32.731	-0.191	-0.191	0.000	0.000	0.000	0.000
93	A	99	THR	0	-0.011	-0.011	34.974	0.035	0.035	0.000	0.000	0.000	0.000
94	A	100	SER	0	0.024	-0.005	32.264	-0.015	-0.015	0.000	0.000	0.000	0.000
95	A	101	ARG	1	0.869	0.908	26.889	9.744	9.744	0.000	0.000	0.000	0.000
96	A	102	LEU	0	-0.019	0.006	31.913	-0.095	-0.095	0.000	0.000	0.000	0.000
97	A	103	MET	0	-0.015	-0.015	35.048	0.092	0.092	0.000	0.000	0.000	0.000
98	A	104	MET	0	0.008	0.009	28.380	-0.081	-0.081	0.000	0.000	0.000	0.000
99	A	105	TYR	0	-0.005	0.015	31.389	0.020	0.020	0.000	0.000	0.000	0.000
100	A	106	ARG	1	0.852	0.898	32.703	7.387	7.387	0.000	0.000	0.000	0.000
101	A	107	ILE	0	0.017	0.035	32.549	0.068	0.068	0.000	0.000	0.000	0.000
102	A	108	GLU	-1	-0.826	-0.895	28.098	-10.308	-10.308	0.000	0.000	0.000	0.000
103	A	109	ARG	1	0.904	0.947	32.111	7.902	7.902	0.000	0.000	0.000	0.000
104	A	110	ASP	-1	-0.851	-0.907	34.867	-7.569	-7.569	0.000	0.000	0.000	0.000
105	A	111	TRP	0	0.007	-0.006	35.829	0.036	0.036	0.000	0.000	0.000	0.000
106	A	112	TYR	0	0.004	-0.032	27.956	-0.115	-0.115	0.000	0.000	0.000	0.000
107	A	113	SER	0	-0.031	-0.016	33.122	-0.104	-0.104	0.000	0.000	0.000	0.000
108	A	114	LEU	0	-0.019	-0.008	34.953	0.027	0.027	0.000	0.000	0.000	0.000
109	A	115	ALA	0	0.029	0.004	33.655	0.085	0.085	0.000	0.000	0.000	0.000
110	A	116	GLU	-1	-0.844	-0.900	31.071	-9.881	-9.881	0.000	0.000	0.000	0.000
111	A	117	LYS	1	0.855	0.927	34.131	7.584	7.584	0.000	0.000	0.000	0.000
112	A	118	ILE	0	-0.048	-0.021	37.472	0.127	0.127	0.000	0.000	0.000	0.000
113	A	119	GLN	0	-0.006	-0.004	31.440	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	120	LYS	1	0.797	0.921	33.407	9.114	9.114	0.000	0.000	0.000	0.000
115	A	121	ASN	0	-0.024	-0.022	37.634	0.102	0.102	0.000	0.000	0.000	0.000
116	A	122	ASP	-1	-0.837	-0.929	41.204	-7.094	-7.094	0.000	0.000	0.000	0.000
117	A	123	ALA	0	0.019	0.004	42.630	-0.083	-0.083	0.000	0.000	0.000	0.000
118	A	124	GLN	0	-0.014	-0.011	45.419	0.189	0.189	0.000	0.000	0.000	0.000
119	A	125	ALA	0	0.012	0.010	40.381	0.027	0.027	0.000	0.000	0.000	0.000
120	A	126	ARG	1	0.897	0.949	41.157	7.408	7.408	0.000	0.000	0.000	0.000
121	A	127	GLN	0	-0.066	-0.043	42.958	0.014	0.014	0.000	0.000	0.000	0.000
122	A	128	GLU	-1	-0.875	-0.940	43.198	-7.106	-7.106	0.000	0.000	0.000	0.000
123	A	129	LEU	0	0.015	0.010	37.528	-0.014	-0.014	0.000	0.000	0.000	0.000
124	A	130	LYS	1	0.812	0.910	41.644	6.630	6.630	0.000	0.000	0.000	0.000
125	A	131	GLU	-1	-0.888	-0.948	44.253	-6.264	-6.264	0.000	0.000	0.000	0.000
126	A	132	GLY	0	-0.019	0.016	42.675	0.083	0.083	0.000	0.000	0.000	0.000
127	A	133	ILE	0	0.003	-0.011	38.861	0.008	0.008	0.000	0.000	0.000	0.000
128	A	134	LEU	0	-0.034	-0.020	42.481	0.025	0.025	0.000	0.000	0.000	0.000
129	A	135	SER	0	-0.043	-0.028	45.892	0.100	0.100	0.000	0.000	0.000	0.000
130	A	136	LEU	0	-0.024	-0.018	41.448	0.072	0.072	0.000	0.000	0.000	0.000
131	A	137	ALA	0	-0.002	0.002	44.019	-0.069	-0.069	0.000	0.000	0.000	0.000
132	A	138	PRO	0	-0.034	-0.023	45.819	0.008	0.008	0.000	0.000	0.000	0.000
133	A	139	ILE	0	0.016	0.020	40.385	0.031	0.031	0.000	0.000	0.000	0.000
134	A	140	PHE	0	-0.038	-0.027	38.655	-0.097	-0.097	0.000	0.000	0.000	0.000
135	A	141	ALA	0	-0.067	-0.023	43.561	-0.014	-0.014	0.000	0.000	0.000	0.000
136	A	142	ASP	-1	-0.944	-0.955	44.846	-6.371	-6.371	0.000	0.000	0.000	0.000
137	A	143	THR	0	-0.039	-0.025	40.552	0.039	0.039	0.000	0.000	0.000	0.000
138	A	144	PRO	0	-0.051	-0.009	39.430	-0.038	-0.038	0.000	0.000	0.000	0.000
139	A	145	TYR	0	0.005	-0.002	34.944	-0.231	-0.231	0.000	0.000	0.000	0.000
140	A	146	PHE	0	0.031	0.007	35.793	0.221	0.221	0.000	0.000	0.000	0.000
141	A	147	MET	0	-0.033	-0.016	36.740	-0.160	-0.160	0.000	0.000	0.000	0.000
142	A	148	SER	0	-0.039	-0.030	35.151	-0.010	-0.010	0.000	0.000	0.000	0.000
143	A	149	GLU	-1	-0.863	-0.945	37.844	-7.148	-7.148	0.000	0.000	0.000	0.000
144	A	150	GLU	-1	-0.976	-0.989	33.953	-8.534	-8.534	0.000	0.000	0.000	0.000
145	A	151	PHE	0	-0.041	-0.009	27.889	0.063	0.063	0.000	0.000	0.000	0.000
146	A	152	SER	0	0.037	0.020	30.170	-0.207	-0.207	0.000	0.000	0.000	0.000
147	A	153	LEU	0	0.049	-0.018	24.474	-0.099	-0.099	0.000	0.000	0.000	0.000
148	A	154	VAL	0	-0.010	-0.005	28.399	-0.118	-0.118	0.000	0.000	0.000	0.000
149	A	155	ASP	-1	-0.701	-0.835	31.473	-8.614	-8.614	0.000	0.000	0.000	0.000
150	A	156	CYS	0	-0.062	-0.014	26.231	-0.161	-0.161	0.000	0.000	0.000	0.000
151	A	157	TYR	0	0.022	0.004	26.785	-0.406	-0.406	0.000	0.000	0.000	0.000
152	A	158	LEU	0	0.013	0.024	29.866	0.034	0.034	0.000	0.000	0.000	0.000
153	A	159	ALA	0	-0.001	0.002	29.712	0.120	0.120	0.000	0.000	0.000	0.000
154	A	160	PRO	0	0.006	0.003	27.257	0.070	0.070	0.000	0.000	0.000	0.000
155	A	161	LEU	0	-0.021	-0.001	29.803	0.062	0.062	0.000	0.000	0.000	0.000
156	A	162	LEU	0	0.012	-0.017	32.966	0.174	0.174	0.000	0.000	0.000	0.000
157	A	163	TRP	0	-0.032	-0.021	31.229	0.301	0.301	0.000	0.000	0.000	0.000
158	A	164	ARG	1	0.780	0.876	26.998	10.882	10.882	0.000	0.000	0.000	0.000
159	A	165	LEU	0	0.005	0.007	34.514	0.122	0.122	0.000	0.000	0.000	0.000
160	A	166	PRO	0	0.033	0.011	37.169	0.201	0.201	0.000	0.000	0.000	0.000
161	A	167	ALA	0	0.007	0.009	35.585	0.126	0.126	0.000	0.000	0.000	0.000
162	A	168	TYR	0	-0.019	-0.010	32.599	0.026	0.026	0.000	0.000	0.000	0.000
163	A	169	GLY	0	0.005	0.017	38.798	0.167	0.167	0.000	0.000	0.000	0.000
164	A	170	ILE	0	-0.071	-0.037	40.219	0.223	0.223	0.000	0.000	0.000	0.000
165	A	171	ASP	-1	-0.844	-0.916	42.520	-7.080	-7.080	0.000	0.000	0.000	0.000
166	A	172	LEU	0	-0.075	-0.060	44.675	0.070	0.070	0.000	0.000	0.000	0.000
167	A	173	GLU	-1	-0.852	-0.911	46.333	-6.152	-6.152	0.000	0.000	0.000	0.000
168	A	174	GLY	0	0.011	0.006	49.574	0.008	0.008	0.000	0.000	0.000	0.000
169	A	175	GLN	0	-0.041	-0.030	51.433	-0.078	-0.078	0.000	0.000	0.000	0.000
170	A	176	GLY	0	0.069	0.035	49.185	-0.045	-0.045	0.000	0.000	0.000	0.000
171	A	177	ALA	0	0.059	0.014	46.455	-0.141	-0.141	0.000	0.000	0.000	0.000
172	A	178	LYS	1	0.880	0.955	46.283	6.179	6.179	0.000	0.000	0.000	0.000
173	A	179	GLU	-1	-0.851	-0.949	45.692	-6.419	-6.419	0.000	0.000	0.000	0.000
174	A	180	ILE	0	0.014	0.022	41.344	-0.169	-0.169	0.000	0.000	0.000	0.000
175	A	181	LYS	1	0.996	0.996	41.326	7.155	7.155	0.000	0.000	0.000	0.000
176	A	182	GLN	0	-0.017	-0.009	41.844	-0.041	-0.041	0.000	0.000	0.000	0.000
177	A	183	TYR	0	-0.026	-0.031	35.171	-0.123	-0.123	0.000	0.000	0.000	0.000
178	A	184	MET	0	-0.026	-0.011	37.462	-0.131	-0.131	0.000	0.000	0.000	0.000
179	A	185	VAL	0	-0.048	-0.014	37.036	-0.207	-0.207	0.000	0.000	0.000	0.000
180	A	186	ARG	1	0.884	0.944	37.994	7.477	7.477	0.000	0.000	0.000	0.000
181	A	187	LEU	0	-0.023	-0.010	32.892	-0.216	-0.216	0.000	0.000	0.000	0.000
182	A	188	PHE	0	-0.052	-0.039	32.848	-0.265	-0.265	0.000	0.000	0.000	0.000
183	A	189	GLU	-1	-0.957	-0.970	33.366	-8.219	-8.219	0.000	0.000	0.000	0.000
184	A	190	ARG	1	0.803	0.899	29.330	9.720	9.720	0.000	0.000	0.000	0.000
185	A	191	LYS	1	0.979	0.959	29.448	9.284	9.284	0.000	0.000	0.000	0.000
186	A	192	THR	0	0.010	-0.013	25.779	-0.145	-0.145	0.000	0.000	0.000	0.000
187	A	193	PHE	0	0.017	0.012	25.884	-0.421	-0.421	0.000	0.000	0.000	0.000
188	A	194	GLN	0	-0.002	-0.007	27.603	-0.237	-0.237	0.000	0.000	0.000	0.000
189	A	195	ASP	-1	-0.918	-0.950	24.108	-12.067	-12.067	0.000	0.000	0.000	0.000
190	A	196	SER	0	-0.103	-0.050	22.865	-0.539	-0.539	0.000	0.000	0.000	0.000
191	A	197	LEU	0	-0.053	-0.001	23.490	-0.336	-0.336	0.000	0.000	0.000	0.000
192	A	198	THR	0	0.000	-0.015	22.032	-0.188	-0.188	0.000	0.000	0.000	0.000
193	A	199	GLU	-1	-0.829	-0.930	24.059	-12.131	-12.131	0.000	0.000	0.000	0.000
194	A	200	GLU	-1	-0.813	-0.904	24.055	-12.793	-12.793	0.000	0.000	0.000	0.000
195	A	201	GLU	-1	-0.684	-0.797	25.634	-11.838	-11.838	0.000	0.000	0.000	0.000
196	A	202	LYS	1	0.822	0.909	25.390	12.553	12.553	0.000	0.000	0.000	0.000
197	A	203	GLU	-1	-1.016	-1.012	30.384	-9.865	-9.865	0.000	0.000	0.000	0.000
198	A	204	LEU	0	-0.024	0.001	31.309	0.366	0.366	0.000	0.000	0.000	0.000
199	A	205	ALA	0	-0.030	-0.007	34.044	0.305	0.305	0.000	0.000	0.000	0.000
200	A	206	ARG	1	0.862	0.925	31.295	9.892	9.892	0.000	0.000	0.000	0.000
201	A	207	ASN	0	-0.020	0.001	34.810	0.385	0.385	0.000	0.000	0.000	0.000
202	A	208	ALA	0	0.002	0.020	38.277	0.145	0.145	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:LYS)