FMO DATABASE

FMODB ID: N9NZQ

Calculation Name: 1FS0-G-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1FS0

Chain ID: G

ChEMBL ID:

UniProt ID: P0A6E6

Base Structure: X-ray

Registration Date: 2023-06-22

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	223
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2616482.625629
FMO2-HF: Nuclear repulsion	2527346.101479
FMO2-HF: Total energy	-89136.52415
FMO2-MP2: Total energy	-89390.184879

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(G:19:LYS)

Summations of interaction energy for fragment #1(G:19: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.
99.393	103.412	0.686	-1.94	-2.765	-0.002

Interaction energy analysis for fragmet #1(G:19:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 1.030 / q_NPA : 0.989

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	G	21	THR	0	0.056	0.030	2.899	-2.085	0.732	0.038	-1.366	-1.489	-0.001
4	G	22	LYS	1	0.901	0.950	2.506	31.741	32.689	0.648	-0.505	-1.092	-0.001
5	G	23	ALA	0	0.018	0.009	4.026	2.936	3.190	0.000	-0.069	-0.184	0.000
6	G	24	MET	0	-0.002	-0.001	5.798	3.515	3.515	0.000	0.000	0.000	0.000
7	G	25	GLU	-1	-0.818	-0.908	7.157	-24.676	-24.676	0.000	0.000	0.000	0.000
8	G	26	MET	0	-0.036	-0.013	7.712	2.414	2.414	0.000	0.000	0.000	0.000
9	G	27	VAL	0	-0.020	-0.007	9.823	2.040	2.040	0.000	0.000	0.000	0.000
10	G	28	ALA	0	0.023	0.006	11.852	1.581	1.581	0.000	0.000	0.000	0.000
11	G	29	ALA	0	0.009	-0.001	12.703	1.290	1.290	0.000	0.000	0.000	0.000
12	G	30	SER	0	-0.011	-0.016	14.056	1.078	1.078	0.000	0.000	0.000	0.000
13	G	31	LYS	1	0.846	0.925	15.956	15.803	15.803	0.000	0.000	0.000	0.000
14	G	32	MET	0	-0.025	0.012	17.442	0.786	0.786	0.000	0.000	0.000	0.000
15	G	33	ARG	1	0.996	0.995	14.037	18.641	18.641	0.000	0.000	0.000	0.000
16	G	34	LYS	1	0.987	1.007	20.243	12.930	12.930	0.000	0.000	0.000	0.000
17	G	35	SER	0	-0.023	-0.045	22.089	0.724	0.724	0.000	0.000	0.000	0.000
18	G	36	GLN	0	0.014	-0.008	20.784	0.098	0.098	0.000	0.000	0.000	0.000
19	G	37	ASP	-1	-0.867	-0.919	24.058	-11.923	-11.923	0.000	0.000	0.000	0.000
20	G	38	ARG	1	0.808	0.903	25.627	11.489	11.489	0.000	0.000	0.000	0.000
21	G	39	MET	0	-0.012	0.012	25.233	0.431	0.431	0.000	0.000	0.000	0.000
22	G	40	ALA	0	0.017	0.020	28.626	0.403	0.403	0.000	0.000	0.000	0.000
23	G	41	ALA	0	-0.018	-0.017	30.201	0.328	0.328	0.000	0.000	0.000	0.000
24	G	42	SER	0	-0.055	-0.039	32.131	0.370	0.370	0.000	0.000	0.000	0.000
25	G	43	ARG	1	0.847	0.889	33.258	8.830	8.830	0.000	0.000	0.000	0.000
26	G	44	PRO	0	0.034	0.025	35.380	0.267	0.267	0.000	0.000	0.000	0.000
27	G	45	TYR	0	0.024	0.024	38.421	0.258	0.258	0.000	0.000	0.000	0.000
28	G	46	ALA	0	0.069	0.036	38.815	0.216	0.216	0.000	0.000	0.000	0.000
29	G	47	GLU	-1	-0.810	-0.890	37.572	-7.852	-7.852	0.000	0.000	0.000	0.000
30	G	48	THR	0	-0.073	-0.055	41.653	0.212	0.212	0.000	0.000	0.000	0.000
31	G	49	MET	0	0.039	0.034	43.778	0.184	0.184	0.000	0.000	0.000	0.000
32	G	50	ARG	1	0.935	0.975	44.064	6.589	6.589	0.000	0.000	0.000	0.000
33	G	51	LYS	1	0.908	0.959	43.722	7.139	7.139	0.000	0.000	0.000	0.000
34	G	52	VAL	0	-0.011	0.009	47.924	0.135	0.135	0.000	0.000	0.000	0.000
35	G	53	ILE	0	0.019	0.013	47.393	0.129	0.129	0.000	0.000	0.000	0.000
36	G	54	GLY	0	-0.038	-0.019	50.068	0.115	0.115	0.000	0.000	0.000	0.000
37	G	55	HIS	0	-0.064	-0.036	51.674	0.011	0.011	0.000	0.000	0.000	0.000
38	G	56	LEU	0	-0.009	-0.019	53.605	0.101	0.101	0.000	0.000	0.000	0.000
39	G	57	ALA	0	-0.026	-0.012	53.895	0.096	0.096	0.000	0.000	0.000	0.000
40	G	58	HIS	0	-0.063	-0.012	55.761	0.070	0.070	0.000	0.000	0.000	0.000
41	G	59	GLY	0	0.006	-0.009	57.570	0.079	0.079	0.000	0.000	0.000	0.000
42	G	60	ASN	0	-0.044	-0.010	59.211	0.077	0.077	0.000	0.000	0.000	0.000
43	G	61	LEU	0	0.034	0.017	60.952	-0.017	-0.017	0.000	0.000	0.000	0.000
44	G	62	GLU	-1	-0.930	-0.961	63.992	-4.560	-4.560	0.000	0.000	0.000	0.000
45	G	63	TYR	0	-0.032	-0.037	59.877	0.008	0.008	0.000	0.000	0.000	0.000
46	G	64	LYS	1	0.955	0.997	56.441	5.311	5.311	0.000	0.000	0.000	0.000
47	G	65	HIS	0	0.009	-0.013	53.941	0.024	0.024	0.000	0.000	0.000	0.000
48	G	66	PRO	0	0.100	0.036	55.995	-0.051	-0.051	0.000	0.000	0.000	0.000
49	G	67	TYR	0	-0.076	-0.061	50.161	-0.093	-0.093	0.000	0.000	0.000	0.000
50	G	68	LEU	0	-0.074	-0.039	52.052	-0.120	-0.120	0.000	0.000	0.000	0.000
51	G	69	GLU	-1	-0.928	-0.965	54.227	-5.109	-5.109	0.000	0.000	0.000	0.000
52	G	70	ASP	-1	-0.839	-0.906	53.653	-5.726	-5.726	0.000	0.000	0.000	0.000
53	G	71	ARG	1	0.798	0.887	55.303	5.542	5.542	0.000	0.000	0.000	0.000
54	G	72	ASP	-1	-0.876	-0.935	56.673	-5.138	-5.138	0.000	0.000	0.000	0.000
55	G	73	VAL	0	-0.032	-0.020	52.241	-0.044	-0.044	0.000	0.000	0.000	0.000
56	G	74	LYS	1	0.892	0.938	55.563	5.036	5.036	0.000	0.000	0.000	0.000
57	G	75	ARG	1	0.744	0.821	51.797	5.694	5.694	0.000	0.000	0.000	0.000
58	G	76	VAL	0	0.003	0.004	47.677	-0.016	-0.016	0.000	0.000	0.000	0.000
59	G	77	GLY	0	0.038	0.021	46.704	-0.017	-0.017	0.000	0.000	0.000	0.000
60	G	78	TYR	0	0.007	-0.009	41.289	-0.040	-0.040	0.000	0.000	0.000	0.000
61	G	79	LEU	0	0.015	0.026	39.551	-0.027	-0.027	0.000	0.000	0.000	0.000
62	G	80	VAL	0	-0.011	-0.027	35.710	-0.115	-0.115	0.000	0.000	0.000	0.000
63	G	81	VAL	0	-0.012	0.002	31.341	-0.080	-0.080	0.000	0.000	0.000	0.000
64	G	82	SER	0	-0.035	-0.009	31.085	-0.112	-0.112	0.000	0.000	0.000	0.000
65	G	83	THR	0	-0.028	-0.023	25.574	0.031	0.031	0.000	0.000	0.000	0.000
66	G	84	ASP	-1	-0.704	-0.835	27.672	-9.315	-9.315	0.000	0.000	0.000	0.000
67	G	85	ARG	1	0.764	0.855	22.768	12.002	12.002	0.000	0.000	0.000	0.000
68	G	86	GLY	0	0.032	0.015	24.309	0.135	0.135	0.000	0.000	0.000	0.000
69	G	87	LEU	0	0.042	0.020	18.002	-0.267	-0.267	0.000	0.000	0.000	0.000
70	G	88	CYS	0	0.022	0.015	19.877	-0.382	-0.382	0.000	0.000	0.000	0.000
71	G	89	GLY	0	0.059	0.027	21.644	0.260	0.260	0.000	0.000	0.000	0.000
72	G	90	GLY	0	0.015	0.001	22.933	0.251	0.251	0.000	0.000	0.000	0.000
73	G	91	LEU	0	-0.014	0.019	24.306	0.320	0.320	0.000	0.000	0.000	0.000
74	G	92	ASN	0	0.024	-0.002	26.670	0.369	0.369	0.000	0.000	0.000	0.000
75	G	93	ILE	0	0.040	0.022	28.259	0.243	0.243	0.000	0.000	0.000	0.000
76	G	94	ASN	0	-0.002	-0.013	28.152	0.467	0.467	0.000	0.000	0.000	0.000
77	G	95	LEU	0	-0.015	0.020	31.349	0.223	0.223	0.000	0.000	0.000	0.000
78	G	96	PHE	0	0.001	-0.011	32.749	0.181	0.181	0.000	0.000	0.000	0.000
79	G	97	LYS	1	0.972	0.996	34.179	8.203	8.203	0.000	0.000	0.000	0.000
80	G	98	LYS	1	0.865	0.935	35.730	7.634	7.634	0.000	0.000	0.000	0.000
81	G	99	LEU	0	0.031	0.012	37.434	0.151	0.151	0.000	0.000	0.000	0.000
82	G	100	LEU	0	0.009	-0.003	38.668	0.179	0.179	0.000	0.000	0.000	0.000
83	G	101	ALA	0	-0.021	-0.002	40.653	0.179	0.179	0.000	0.000	0.000	0.000
84	G	102	GLU	-1	-0.821	-0.922	41.072	-6.859	-6.859	0.000	0.000	0.000	0.000
85	G	103	MET	0	0.002	0.010	43.052	0.090	0.090	0.000	0.000	0.000	0.000
86	G	104	LYS	1	0.848	0.917	45.288	6.067	6.067	0.000	0.000	0.000	0.000
87	G	105	THR	0	-0.036	-0.015	46.712	0.144	0.144	0.000	0.000	0.000	0.000
88	G	106	TRP	0	0.039	0.004	47.019	0.226	0.226	0.000	0.000	0.000	0.000
89	G	107	THR	0	0.041	0.006	49.038	0.082	0.082	0.000	0.000	0.000	0.000
90	G	108	ASP	-1	-0.870	-0.908	50.749	-5.715	-5.715	0.000	0.000	0.000	0.000
91	G	109	LYS	1	0.835	0.928	52.508	5.721	5.721	0.000	0.000	0.000	0.000
92	G	110	GLY	0	0.007	0.016	54.866	0.080	0.080	0.000	0.000	0.000	0.000
93	G	111	VAL	0	-0.052	-0.008	51.551	0.029	0.029	0.000	0.000	0.000	0.000
94	G	112	GLN	0	0.036	0.020	51.783	-0.147	-0.147	0.000	0.000	0.000	0.000
95	G	113	CYS	0	-0.036	-0.008	46.575	-0.051	-0.051	0.000	0.000	0.000	0.000
96	G	114	ASP	-1	-0.758	-0.830	47.401	-5.982	-5.982	0.000	0.000	0.000	0.000
97	G	115	LEU	0	-0.041	-0.041	41.444	-0.108	-0.108	0.000	0.000	0.000	0.000
98	G	116	ALA	0	0.031	0.017	42.135	0.038	0.038	0.000	0.000	0.000	0.000
99	G	117	MET	0	-0.057	-0.008	36.740	-0.207	-0.207	0.000	0.000	0.000	0.000
100	G	118	ILE	0	0.051	0.024	33.548	-0.013	-0.013	0.000	0.000	0.000	0.000
101	G	119	GLY	0	0.016	0.015	32.264	-0.176	-0.176	0.000	0.000	0.000	0.000
102	G	120	SER	0	0.005	-0.050	30.966	0.224	0.224	0.000	0.000	0.000	0.000
103	G	121	LYS	1	0.882	0.948	27.347	10.029	10.029	0.000	0.000	0.000	0.000
104	G	122	GLY	0	0.101	0.038	31.823	0.158	0.158	0.000	0.000	0.000	0.000
105	G	123	VAL	0	0.022	0.013	34.735	0.203	0.203	0.000	0.000	0.000	0.000
106	G	124	SER	0	-0.102	-0.046	33.937	0.094	0.094	0.000	0.000	0.000	0.000
107	G	125	PHE	0	-0.013	-0.025	34.595	0.115	0.115	0.000	0.000	0.000	0.000
108	G	126	PHE	0	0.036	-0.015	36.494	0.122	0.122	0.000	0.000	0.000	0.000
109	G	127	ASN	0	-0.007	0.019	39.587	0.255	0.255	0.000	0.000	0.000	0.000
110	G	128	SER	0	-0.053	-0.020	38.870	0.110	0.110	0.000	0.000	0.000	0.000
111	G	129	VAL	0	-0.075	-0.032	39.441	0.115	0.115	0.000	0.000	0.000	0.000
112	G	130	GLY	0	0.030	0.044	42.186	0.156	0.156	0.000	0.000	0.000	0.000
113	G	131	GLY	0	0.023	-0.010	43.301	-0.139	-0.139	0.000	0.000	0.000	0.000
114	G	132	ASN	0	-0.035	-0.020	45.162	0.001	0.001	0.000	0.000	0.000	0.000
115	G	133	VAL	0	-0.019	-0.012	41.470	-0.045	-0.045	0.000	0.000	0.000	0.000
116	G	134	VAL	0	0.017	0.014	44.436	0.047	0.047	0.000	0.000	0.000	0.000
117	G	135	ALA	0	0.002	-0.001	44.082	0.046	0.046	0.000	0.000	0.000	0.000
118	G	136	GLN	0	-0.008	-0.018	38.988	-0.026	-0.026	0.000	0.000	0.000	0.000
119	G	137	VAL	0	0.012	0.016	36.197	0.065	0.065	0.000	0.000	0.000	0.000
120	G	138	THR	0	-0.032	-0.013	33.810	-0.051	-0.051	0.000	0.000	0.000	0.000
121	G	139	GLY	0	-0.018	-0.012	30.856	0.056	0.056	0.000	0.000	0.000	0.000
122	G	140	MET	0	0.050	0.054	30.825	-0.061	-0.061	0.000	0.000	0.000	0.000
123	G	141	GLY	0	-0.028	-0.015	26.833	-0.325	-0.325	0.000	0.000	0.000	0.000
124	G	142	ASP	-1	-0.798	-0.900	21.843	-13.138	-13.138	0.000	0.000	0.000	0.000
125	G	143	ASN	0	-0.073	-0.032	25.033	-0.238	-0.238	0.000	0.000	0.000	0.000
126	G	144	PRO	0	0.087	0.059	28.167	0.234	0.234	0.000	0.000	0.000	0.000
127	G	145	SER	0	-0.021	-0.051	31.100	0.007	0.007	0.000	0.000	0.000	0.000
128	G	146	LEU	0	0.064	0.017	34.216	0.090	0.090	0.000	0.000	0.000	0.000
129	G	147	SER	0	0.022	0.003	37.335	0.155	0.155	0.000	0.000	0.000	0.000
130	G	148	GLU	-1	-0.871	-0.906	34.476	-8.686	-8.686	0.000	0.000	0.000	0.000
131	G	149	LEU	0	-0.015	-0.017	35.303	0.051	0.051	0.000	0.000	0.000	0.000
132	G	150	ILE	0	-0.003	0.007	39.328	0.159	0.159	0.000	0.000	0.000	0.000
133	G	151	GLY	0	0.025	0.022	42.781	0.155	0.155	0.000	0.000	0.000	0.000
134	G	152	PRO	0	0.035	-0.001	39.882	0.145	0.145	0.000	0.000	0.000	0.000
135	G	153	VAL	0	0.010	0.006	41.268	0.113	0.113	0.000	0.000	0.000	0.000
136	G	154	LYS	1	0.914	0.967	43.927	6.183	6.183	0.000	0.000	0.000	0.000
137	G	155	VAL	0	-0.005	0.000	46.446	0.153	0.153	0.000	0.000	0.000	0.000
138	G	156	MET	0	-0.024	-0.002	44.488	0.159	0.159	0.000	0.000	0.000	0.000
139	G	157	LEU	0	-0.011	-0.006	46.802	0.105	0.105	0.000	0.000	0.000	0.000
140	G	158	GLN	0	0.014	0.002	49.466	0.009	0.009	0.000	0.000	0.000	0.000
141	G	159	ALA	0	0.014	0.010	50.804	0.126	0.126	0.000	0.000	0.000	0.000
142	G	160	TYR	0	-0.023	-0.007	50.858	0.088	0.088	0.000	0.000	0.000	0.000
143	G	161	ASP	-1	-0.792	-0.874	52.925	-5.678	-5.678	0.000	0.000	0.000	0.000
144	G	162	GLU	-1	-0.831	-0.891	55.421	-5.410	-5.410	0.000	0.000	0.000	0.000
145	G	163	GLY	0	-0.012	0.009	56.525	0.087	0.087	0.000	0.000	0.000	0.000
146	G	164	ARG	1	0.820	0.894	52.544	5.653	5.653	0.000	0.000	0.000	0.000
147	G	165	LEU	0	-0.024	-0.008	48.621	-0.089	-0.089	0.000	0.000	0.000	0.000
148	G	166	ASP	-1	-0.753	-0.858	52.408	-5.398	-5.398	0.000	0.000	0.000	0.000
149	G	167	LYS	1	0.832	0.905	48.347	5.835	5.835	0.000	0.000	0.000	0.000
150	G	168	LEU	0	-0.005	0.014	44.707	-0.020	-0.020	0.000	0.000	0.000	0.000
151	G	169	TYR	0	0.023	0.004	42.133	0.005	0.005	0.000	0.000	0.000	0.000
152	G	170	ILE	0	0.004	0.015	36.543	-0.043	-0.043	0.000	0.000	0.000	0.000
153	G	171	VAL	0	0.008	-0.006	35.782	-0.010	-0.010	0.000	0.000	0.000	0.000
154	G	172	SER	0	0.017	-0.005	32.363	-0.060	-0.060	0.000	0.000	0.000	0.000
155	G	173	ASN	0	-0.031	-0.030	28.381	0.144	0.144	0.000	0.000	0.000	0.000
156	G	174	LYS	1	0.978	0.999	29.726	8.201	8.201	0.000	0.000	0.000	0.000
157	G	175	PHE	0	-0.008	-0.016	21.512	-0.263	-0.263	0.000	0.000	0.000	0.000
158	G	176	ILE	0	-0.035	-0.006	25.625	0.174	0.174	0.000	0.000	0.000	0.000
159	G	177	ASN	0	0.057	0.011	21.594	-0.433	-0.433	0.000	0.000	0.000	0.000
160	G	178	THR	0	-0.001	-0.018	16.757	0.350	0.350	0.000	0.000	0.000	0.000
161	G	179	MET	0	-0.031	-0.010	17.333	-0.589	-0.589	0.000	0.000	0.000	0.000
162	G	180	SER	0	-0.017	0.009	20.269	0.419	0.419	0.000	0.000	0.000	0.000
163	G	181	GLN	0	-0.025	-0.018	21.373	0.054	0.054	0.000	0.000	0.000	0.000
164	G	182	VAL	0	0.021	0.010	26.326	0.115	0.115	0.000	0.000	0.000	0.000
165	G	183	PRO	0	0.008	0.020	29.770	0.106	0.106	0.000	0.000	0.000	0.000
166	G	184	THR	0	-0.067	-0.042	32.268	0.219	0.219	0.000	0.000	0.000	0.000
167	G	185	ILE	0	-0.016	0.002	35.281	-0.073	-0.073	0.000	0.000	0.000	0.000
168	G	186	SER	0	-0.032	-0.010	38.580	0.071	0.071	0.000	0.000	0.000	0.000
169	G	187	GLN	0	-0.001	-0.007	40.680	-0.015	-0.015	0.000	0.000	0.000	0.000
170	G	188	LEU	0	-0.077	-0.040	40.693	-0.061	-0.061	0.000	0.000	0.000	0.000
171	G	189	LEU	0	-0.029	0.021	44.656	0.076	0.076	0.000	0.000	0.000	0.000
172	G	190	PRO	0	0.081	0.011	48.361	-0.056	-0.056	0.000	0.000	0.000	0.000
173	G	191	LEU	0	-0.017	-0.027	46.549	-0.120	-0.120	0.000	0.000	0.000	0.000
174	G	192	PRO	0	-0.059	-0.003	44.818	0.124	0.124	0.000	0.000	0.000	0.000
175	G	200	LYS	1	0.944	0.957	54.702	5.322	5.322	0.000	0.000	0.000	0.000
176	G	201	HIS	0	0.052	0.028	54.800	-0.139	-0.139	0.000	0.000	0.000	0.000
177	G	202	LYS	1	0.890	0.956	51.362	5.959	5.959	0.000	0.000	0.000	0.000
178	G	203	SER	0	0.018	0.010	57.248	0.030	0.030	0.000	0.000	0.000	0.000
179	G	204	TRP	0	0.006	0.009	53.555	0.045	0.045	0.000	0.000	0.000	0.000
180	G	205	ASP	-1	-0.760	-0.868	59.082	-5.335	-5.335	0.000	0.000	0.000	0.000
181	G	206	TYR	0	-0.075	-0.041	52.518	-0.062	-0.062	0.000	0.000	0.000	0.000
182	G	207	LEU	0	0.033	0.042	58.706	0.082	0.082	0.000	0.000	0.000	0.000
183	G	208	TYR	0	-0.083	-0.089	56.810	-0.146	-0.146	0.000	0.000	0.000	0.000
184	G	209	GLU	-1	-0.902	-0.924	58.546	-5.189	-5.189	0.000	0.000	0.000	0.000
185	G	210	PRO	0	-0.072	-0.046	57.963	-0.112	-0.112	0.000	0.000	0.000	0.000
186	G	211	ASP	-1	-0.752	-0.898	60.299	-5.051	-5.051	0.000	0.000	0.000	0.000
187	G	212	PRO	0	0.030	0.003	58.477	-0.095	-0.095	0.000	0.000	0.000	0.000
188	G	213	LYS	1	0.917	0.988	57.770	4.893	4.893	0.000	0.000	0.000	0.000
189	G	214	ALA	0	0.001	-0.004	57.663	-0.096	-0.096	0.000	0.000	0.000	0.000
190	G	215	LEU	0	-0.011	-0.008	54.400	-0.137	-0.137	0.000	0.000	0.000	0.000
191	G	216	LEU	0	0.008	0.002	53.001	-0.156	-0.156	0.000	0.000	0.000	0.000
192	G	217	ASP	-1	-0.778	-0.846	52.831	-5.828	-5.828	0.000	0.000	0.000	0.000
193	G	218	THR	0	0.000	0.000	50.020	-0.130	-0.130	0.000	0.000	0.000	0.000
194	G	219	LEU	0	-0.027	-0.030	48.799	-0.184	-0.184	0.000	0.000	0.000	0.000
195	G	220	LEU	0	0.004	0.005	47.778	-0.185	-0.185	0.000	0.000	0.000	0.000
196	G	221	ARG	1	0.741	0.827	47.535	5.731	5.731	0.000	0.000	0.000	0.000
197	G	222	ARG	1	0.865	0.921	44.970	6.463	6.463	0.000	0.000	0.000	0.000
198	G	223	TYR	0	-0.029	-0.017	41.830	-0.199	-0.199	0.000	0.000	0.000	0.000
199	G	224	VAL	0	0.039	0.023	42.553	-0.188	-0.188	0.000	0.000	0.000	0.000
200	G	225	GLU	-1	-0.828	-0.905	41.684	-7.024	-7.024	0.000	0.000	0.000	0.000
201	G	226	SER	0	-0.007	-0.010	38.767	-0.251	-0.251	0.000	0.000	0.000	0.000
202	G	227	GLN	0	-0.004	0.000	37.768	-0.138	-0.138	0.000	0.000	0.000	0.000
203	G	228	VAL	0	0.043	0.021	37.162	-0.201	-0.201	0.000	0.000	0.000	0.000
204	G	229	TYR	0	-0.027	-0.017	32.127	-0.336	-0.336	0.000	0.000	0.000	0.000
205	G	230	GLN	0	-0.047	-0.033	33.420	-0.123	-0.123	0.000	0.000	0.000	0.000
206	G	231	GLY	0	0.063	0.034	32.293	-0.255	-0.255	0.000	0.000	0.000	0.000
207	G	232	VAL	0	0.004	-0.006	31.170	-0.287	-0.287	0.000	0.000	0.000	0.000
208	G	233	VAL	0	-0.051	-0.023	28.822	-0.395	-0.395	0.000	0.000	0.000	0.000
209	G	234	GLU	-1	-0.806	-0.912	27.468	-9.730	-9.730	0.000	0.000	0.000	0.000
210	G	235	ASN	0	0.032	0.029	26.980	-0.233	-0.233	0.000	0.000	0.000	0.000
211	G	236	LEU	0	-0.035	0.001	24.006	-0.372	-0.372	0.000	0.000	0.000	0.000
212	G	237	ALA	0	0.016	-0.003	23.112	-0.565	-0.565	0.000	0.000	0.000	0.000
213	G	238	SER	0	-0.006	-0.023	22.108	-0.481	-0.481	0.000	0.000	0.000	0.000
214	G	239	GLU	-1	-0.766	-0.869	22.284	-11.778	-11.778	0.000	0.000	0.000	0.000
215	G	240	GLN	0	-0.055	-0.021	18.921	-0.579	-0.579	0.000	0.000	0.000	0.000
216	G	241	ALA	0	0.027	0.025	17.744	-0.768	-0.768	0.000	0.000	0.000	0.000
217	G	242	ALA	0	0.021	0.007	17.605	-0.458	-0.458	0.000	0.000	0.000	0.000
218	G	243	ARG	1	0.762	0.858	16.870	12.613	12.613	0.000	0.000	0.000	0.000
219	G	244	MET	0	-0.017	0.013	9.492	-0.653	-0.653	0.000	0.000	0.000	0.000
220	G	245	VAL	0	0.006	0.002	13.370	-0.691	-0.691	0.000	0.000	0.000	0.000
221	G	246	ALA	0	-0.059	-0.041	15.118	-0.106	-0.106	0.000	0.000	0.000	0.000
222	G	247	MET	0	-0.074	-0.040	12.242	0.269	0.269	0.000	0.000	0.000	0.000
223	G	248	LYS	1	0.931	0.984	9.371	15.305	15.305	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(G:19:LYS)