FMO DATABASE

FMODB ID: G5YV1

Calculation Name: 3KV0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3KV0

Chain ID: A

ChEMBL ID:

UniProt ID: Q01494

Base Structure: X-ray

Registration Date: 2023-09-22

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	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	195
LigandCharge	MLY=1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2315573.560921
FMO2-HF: Nuclear repulsion	2237236.400623
FMO2-HF: Total energy	-78337.160298
FMO2-MP2: Total energy	-78567.364844

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:14:THR)

Summations of interaction energy for fragment #1(A:14:THR)

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.
-52.712	-41.623	20.488	-15.009	-16.569	-0.087

Interaction energy analysis for fragmet #1(A:14:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : -0.027

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	16	LEU	0	-0.029	0.012	2.797	-3.230	0.369	0.529	-1.894	-2.234	0.011
4	A	17	GLU	-1	-0.878	-0.929	2.375	-19.191	-13.271	4.763	-4.458	-6.225	-0.007
5	A	18	THR	0	-0.116	-0.080	4.192	-1.040	-0.633	0.005	-0.095	-0.317	0.000
6	A	19	PHE	0	-0.081	-0.045	6.346	0.012	0.012	0.000	0.000	0.000	0.000
7	A	20	MLY	1	0.943	0.978	8.763	-0.010	-0.010	0.000	0.000	0.000	0.000
8	A	21	MLY	1	0.930	0.973	11.932	0.360	0.360	0.000	0.000	0.000	0.000
9	A	22	SER	0	0.092	0.054	8.720	0.067	0.067	0.000	0.000	0.000	0.000
10	A	23	PHE	0	0.003	-0.030	10.687	0.089	0.089	0.000	0.000	0.000	0.000
11	A	24	VAL	0	-0.021	-0.014	9.649	0.087	0.087	0.000	0.000	0.000	0.000
12	A	25	ASP	-1	-0.906	-0.941	11.413	-0.798	-0.798	0.000	0.000	0.000	0.000
13	A	26	VAL	0	-0.061	-0.024	14.303	0.088	0.088	0.000	0.000	0.000	0.000
14	A	27	PRO	0	-0.026	-0.006	17.158	-0.008	-0.008	0.000	0.000	0.000	0.000
15	A	28	ILE	0	-0.020	-0.026	19.710	0.022	0.022	0.000	0.000	0.000	0.000
16	A	29	ASP	-1	-0.850	-0.929	22.669	-0.213	-0.213	0.000	0.000	0.000	0.000
17	A	30	ALA	0	-0.018	-0.030	26.056	0.013	0.013	0.000	0.000	0.000	0.000
18	A	31	GLU	-1	-0.934	-0.962	27.562	-0.171	-0.171	0.000	0.000	0.000	0.000
19	A	32	MLY	1	0.851	0.940	29.811	0.175	0.175	0.000	0.000	0.000	0.000
20	A	33	GLY	0	-0.001	0.002	30.680	0.002	0.002	0.000	0.000	0.000	0.000
21	A	34	ASN	0	-0.027	-0.026	25.580	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	35	ALA	0	0.034	0.037	25.884	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	36	ILE	0	0.005	0.003	21.369	-0.019	-0.019	0.000	0.000	0.000	0.000
24	A	37	SER	0	-0.011	-0.005	21.814	0.032	0.032	0.000	0.000	0.000	0.000
25	A	38	THR	0	-0.011	-0.031	21.998	-0.019	-0.019	0.000	0.000	0.000	0.000
26	A	39	ALA	0	0.030	0.013	22.321	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	40	GLU	-1	-0.796	-0.896	17.685	-0.258	-0.258	0.000	0.000	0.000	0.000
28	A	41	PHE	0	0.032	0.015	17.371	-0.023	-0.023	0.000	0.000	0.000	0.000
29	A	42	LEU	0	-0.049	-0.030	18.457	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	43	GLU	-1	-0.904	-0.961	16.284	-0.213	-0.213	0.000	0.000	0.000	0.000
31	A	44	ALA	0	0.001	0.007	13.991	0.007	0.007	0.000	0.000	0.000	0.000
32	A	45	ALA	0	-0.017	-0.011	14.314	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	46	GLU	-1	-0.878	-0.936	16.350	-0.065	-0.065	0.000	0.000	0.000	0.000
34	A	47	SER	0	0.000	0.005	11.091	0.053	0.053	0.000	0.000	0.000	0.000
35	A	48	LEU	0	0.014	0.050	11.970	0.027	0.027	0.000	0.000	0.000	0.000
36	A	49	THR	0	-0.066	-0.058	13.117	0.045	0.045	0.000	0.000	0.000	0.000
37	A	50	THR	0	-0.026	-0.039	11.190	0.048	0.048	0.000	0.000	0.000	0.000
38	A	51	MET	0	0.047	0.021	8.205	0.117	0.117	0.000	0.000	0.000	0.000
39	A	52	PHE	0	-0.039	-0.024	11.558	0.033	0.033	0.000	0.000	0.000	0.000
40	A	53	ASP	-1	-0.836	-0.924	13.561	0.132	0.132	0.000	0.000	0.000	0.000
41	A	54	VAL	0	-0.037	0.005	8.781	0.049	0.049	0.000	0.000	0.000	0.000
42	A	55	LEU	0	-0.030	-0.015	11.941	0.032	0.032	0.000	0.000	0.000	0.000
43	A	56	GLY	0	0.029	-0.001	14.340	0.014	0.014	0.000	0.000	0.000	0.000
44	A	57	SER	0	-0.033	0.004	17.125	-0.027	-0.027	0.000	0.000	0.000	0.000
45	A	58	ILE	0	0.020	0.008	18.382	-0.022	-0.022	0.000	0.000	0.000	0.000
46	A	59	ALA	0	0.002	0.019	20.548	-0.018	-0.018	0.000	0.000	0.000	0.000
47	A	60	PHE	0	0.051	-0.011	18.371	-0.025	-0.025	0.000	0.000	0.000	0.000
48	A	61	SER	0	-0.034	-0.008	20.468	-0.020	-0.020	0.000	0.000	0.000	0.000
49	A	62	PRO	0	-0.008	-0.002	22.019	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	63	VAL	0	0.010	0.010	20.267	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	64	MLY	1	0.950	0.985	17.656	-0.079	-0.079	0.000	0.000	0.000	0.000
52	A	65	THR	0	-0.042	-0.027	20.419	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	66	ASP	-1	-0.937	-0.964	23.901	-0.080	-0.080	0.000	0.000	0.000	0.000
54	A	67	MET	0	-0.041	-0.009	18.687	-0.012	-0.012	0.000	0.000	0.000	0.000
55	A	68	LEU	0	0.032	0.003	18.934	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	69	GLY	0	0.017	0.017	22.588	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	70	ASN	0	-0.040	-0.034	24.932	0.004	0.004	0.000	0.000	0.000	0.000
58	A	71	VAL	0	0.030	0.011	20.439	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	72	GLU	-1	-0.891	-0.930	23.863	-0.063	-0.063	0.000	0.000	0.000	0.000
60	A	73	MLY	1	0.880	0.942	26.421	0.069	0.069	0.000	0.000	0.000	0.000
61	A	74	ILE	0	-0.011	0.000	24.822	0.002	0.002	0.000	0.000	0.000	0.000
62	A	75	ARG	1	0.914	0.943	21.429	0.093	0.093	0.000	0.000	0.000	0.000
63	A	76	MLY	1	0.965	0.989	27.116	0.049	0.049	0.000	0.000	0.000	0.000
64	A	77	ARG	1	0.930	0.967	30.674	0.087	0.087	0.000	0.000	0.000	0.000
65	A	78	MET	0	0.018	-0.001	25.524	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	79	LEU	0	-0.024	-0.013	28.082	0.001	0.001	0.000	0.000	0.000	0.000
67	A	80	ALA	0	-0.045	-0.014	31.253	0.004	0.004	0.000	0.000	0.000	0.000
68	A	81	ALA	0	-0.039	-0.012	33.728	0.005	0.005	0.000	0.000	0.000	0.000
69	A	82	PRO	0	0.067	0.038	31.583	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	83	LEU	0	-0.022	-0.020	31.772	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	84	GLU	-1	-0.952	-0.975	33.992	-0.086	-0.086	0.000	0.000	0.000	0.000
72	A	85	SER	0	-0.013	-0.012	30.330	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	86	GLN	0	0.039	0.022	28.404	-0.012	-0.012	0.000	0.000	0.000	0.000
74	A	87	ASN	0	-0.006	0.008	26.432	-0.015	-0.015	0.000	0.000	0.000	0.000
75	A	88	ILE	0	0.007	0.004	24.024	0.017	0.017	0.000	0.000	0.000	0.000
76	A	89	GLN	0	0.043	0.012	26.651	0.014	0.014	0.000	0.000	0.000	0.000
77	A	90	ASP	-1	-0.825	-0.915	30.156	-0.125	-0.125	0.000	0.000	0.000	0.000
78	A	91	LEU	0	-0.068	-0.015	28.206	0.011	0.011	0.000	0.000	0.000	0.000
79	A	92	VAL	0	-0.026	-0.017	30.206	0.010	0.010	0.000	0.000	0.000	0.000
80	A	93	ARG	1	0.792	0.862	32.508	0.145	0.145	0.000	0.000	0.000	0.000
81	A	94	ASN	0	-0.033	-0.043	35.015	0.011	0.011	0.000	0.000	0.000	0.000
82	A	95	GLU	-1	-0.775	-0.853	34.253	-0.082	-0.082	0.000	0.000	0.000	0.000
83	A	96	LEU	0	-0.041	-0.029	35.870	0.007	0.007	0.000	0.000	0.000	0.000
84	A	97	MLY	1	0.902	1.003	38.649	0.085	0.085	0.000	0.000	0.000	0.000
85	A	98	THR	0	-0.014	-0.044	39.895	0.002	0.002	0.000	0.000	0.000	0.000
86	A	99	MLY	1	0.923	0.967	42.146	0.040	0.040	0.000	0.000	0.000	0.000
87	A	100	SER	0	-0.016	0.006	36.806	0.002	0.002	0.000	0.000	0.000	0.000
88	A	101	HIS	1	0.986	0.996	36.350	0.065	0.065	0.000	0.000	0.000	0.000
89	A	102	THR	0	-0.029	-0.013	33.207	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	103	ALA	0	0.029	0.014	30.399	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	104	THR	0	-0.001	-0.027	29.998	-0.010	-0.010	0.000	0.000	0.000	0.000
92	A	105	GLU	-1	-0.987	-0.993	31.008	-0.077	-0.077	0.000	0.000	0.000	0.000
93	A	106	GLY	0	-0.011	-0.015	29.098	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	107	LEU	0	0.032	0.022	25.120	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	108	LEU	0	-0.020	-0.005	26.415	-0.012	-0.012	0.000	0.000	0.000	0.000
96	A	109	TRP	0	-0.032	-0.037	27.433	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	110	LEU	0	0.025	0.023	20.710	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	111	VAL	0	0.018	0.006	22.404	-0.018	-0.018	0.000	0.000	0.000	0.000
99	A	112	ARG	1	0.935	0.978	22.984	0.101	0.101	0.000	0.000	0.000	0.000
100	A	113	GLY	0	0.008	0.009	22.371	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	114	LEU	0	0.003	-0.003	17.231	-0.009	-0.009	0.000	0.000	0.000	0.000
102	A	115	GLU	-1	-0.811	-0.908	18.631	-0.243	-0.243	0.000	0.000	0.000	0.000
103	A	116	PHE	0	-0.048	-0.027	20.594	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	117	THR	0	0.021	0.009	14.837	0.010	0.010	0.000	0.000	0.000	0.000
105	A	118	CYS	0	0.014	0.024	15.804	-0.043	-0.043	0.000	0.000	0.000	0.000
106	A	119	ILE	0	0.010	0.018	16.863	-0.033	-0.033	0.000	0.000	0.000	0.000
107	A	120	ALA	0	-0.029	-0.011	17.582	0.000	0.000	0.000	0.000	0.000	0.000
108	A	121	LEU	0	0.029	0.005	11.436	0.019	0.019	0.000	0.000	0.000	0.000
109	A	122	SER	0	0.015	-0.005	14.387	-0.060	-0.060	0.000	0.000	0.000	0.000
110	A	123	MLY	1	0.863	0.942	16.040	0.178	0.178	0.000	0.000	0.000	0.000
111	A	124	ASN	0	-0.015	0.032	14.876	0.001	0.001	0.000	0.000	0.000	0.000
112	A	125	ILE	0	0.043	0.019	11.213	0.051	0.051	0.000	0.000	0.000	0.000
113	A	126	GLY	0	-0.062	-0.014	14.330	-0.012	-0.012	0.000	0.000	0.000	0.000
114	A	127	SER	0	-0.068	-0.032	17.542	0.053	0.053	0.000	0.000	0.000	0.000
115	A	128	THR	0	0.016	-0.003	17.966	-0.014	-0.014	0.000	0.000	0.000	0.000
116	A	129	GLU	-1	-0.801	-0.886	19.923	-0.116	-0.116	0.000	0.000	0.000	0.000
117	A	130	GLU	-1	-0.731	-0.872	19.009	0.012	0.012	0.000	0.000	0.000	0.000
118	A	131	LEU	0	0.018	0.003	13.822	-0.026	-0.026	0.000	0.000	0.000	0.000
119	A	132	ALA	0	0.010	0.008	18.148	-0.019	-0.019	0.000	0.000	0.000	0.000
120	A	133	ASP	-1	-0.885	-0.950	21.341	-0.055	-0.055	0.000	0.000	0.000	0.000
121	A	134	SER	0	-0.021	-0.026	18.641	-0.014	-0.014	0.000	0.000	0.000	0.000
122	A	135	PHE	0	0.028	0.002	15.559	-0.012	-0.012	0.000	0.000	0.000	0.000
123	A	136	ARG	1	0.883	0.928	20.882	0.027	0.027	0.000	0.000	0.000	0.000
124	A	137	GLY	0	-0.065	-0.043	24.047	0.002	0.002	0.000	0.000	0.000	0.000
125	A	138	SER	0	0.036	0.010	20.967	0.001	0.001	0.000	0.000	0.000	0.000
126	A	139	TYR	0	0.007	-0.018	23.416	0.007	0.007	0.000	0.000	0.000	0.000
127	A	140	ARG	1	0.862	0.917	25.345	0.097	0.097	0.000	0.000	0.000	0.000
128	A	141	VAL	0	-0.007	-0.003	25.762	0.008	0.008	0.000	0.000	0.000	0.000
129	A	142	THR	0	0.031	0.038	23.500	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	143	LEU	0	0.007	-0.006	23.977	0.009	0.009	0.000	0.000	0.000	0.000
131	A	144	MLY	1	0.926	0.982	27.774	0.070	0.070	0.000	0.000	0.000	0.000
132	A	145	PRO	0	-0.048	-0.039	30.199	0.010	0.010	0.000	0.000	0.000	0.000
133	A	146	HIS	0	-0.006	0.004	30.395	0.009	0.009	0.000	0.000	0.000	0.000
134	A	147	HIS	0	0.061	0.072	27.208	0.007	0.007	0.000	0.000	0.000	0.000
135	A	148	SER	0	0.028	0.004	32.801	0.002	0.002	0.000	0.000	0.000	0.000
136	A	149	PHE	0	0.010	-0.029	34.670	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	150	LEU	0	0.040	0.022	35.825	0.002	0.002	0.000	0.000	0.000	0.000
138	A	151	VAL	0	0.036	0.024	29.947	0.004	0.004	0.000	0.000	0.000	0.000
139	A	152	MLY	1	0.885	0.965	30.379	0.054	0.054	0.000	0.000	0.000	0.000
140	A	153	PRO	0	-0.005	-0.010	30.133	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	154	ILE	0	0.022	0.029	27.048	0.005	0.005	0.000	0.000	0.000	0.000
142	A	155	PHE	0	0.057	0.018	23.824	0.005	0.005	0.000	0.000	0.000	0.000
143	A	156	SER	0	-0.051	-0.024	25.435	0.000	0.000	0.000	0.000	0.000	0.000
144	A	157	ALA	0	0.015	0.007	26.622	0.003	0.003	0.000	0.000	0.000	0.000
145	A	158	ALA	0	0.010	0.011	22.478	0.009	0.009	0.000	0.000	0.000	0.000
146	A	159	MET	0	-0.028	-0.010	21.635	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	160	SER	0	-0.061	-0.038	22.219	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	161	ALA	0	-0.026	0.005	22.581	0.008	0.008	0.000	0.000	0.000	0.000
149	A	162	CYS	0	-0.077	-0.022	18.347	0.011	0.011	0.000	0.000	0.000	0.000
150	A	163	PRO	0	0.009	0.030	14.785	0.009	0.009	0.000	0.000	0.000	0.000
151	A	164	TYR	0	0.016	0.009	17.496	-0.044	-0.044	0.000	0.000	0.000	0.000
152	A	165	ARG	1	0.838	0.898	14.434	0.204	0.204	0.000	0.000	0.000	0.000
153	A	166	MLY	1	0.898	0.954	12.828	-0.021	-0.021	0.000	0.000	0.000	0.000
154	A	167	ASP	-1	-0.821	-0.917	12.427	0.361	0.361	0.000	0.000	0.000	0.000
155	A	168	PHE	0	-0.063	-0.039	10.213	0.108	0.108	0.000	0.000	0.000	0.000
156	A	169	TYR	0	-0.033	-0.084	8.329	0.024	0.024	0.000	0.000	0.000	0.000
157	A	170	ALA	0	0.047	0.036	7.233	0.067	0.067	0.000	0.000	0.000	0.000
158	A	171	MLY	1	0.877	0.942	7.196	-0.057	-0.057	0.000	0.000	0.000	0.000
159	A	172	LEU	0	-0.058	-0.031	4.299	0.003	0.174	-0.001	-0.032	-0.137	0.000
160	A	173	GLY	0	0.042	0.012	2.598	-1.629	0.459	1.369	-1.474	-1.983	-0.015
161	A	174	ASP	-1	-0.935	-0.954	3.653	1.947	1.989	0.013	-0.004	-0.051	0.000
162	A	175	ASP	-1	-0.915	-0.962	4.538	-0.753	-0.765	-0.001	-0.011	0.024	0.000
163	A	176	GLU	-1	-0.971	-0.996	5.497	-0.634	-0.634	0.000	0.000	0.000	0.000
164	A	177	GLN	0	-0.010	-0.009	7.685	-0.334	-0.334	0.000	0.000	0.000	0.000
165	A	178	MLY	1	1.045	1.028	2.903	3.187	3.734	0.088	-0.111	-0.524	0.000
166	A	179	VAL	0	0.006	0.011	2.937	-2.107	-1.369	0.153	-0.185	-0.706	0.000
167	A	180	GLN	0	-0.028	-0.017	4.263	-0.263	-0.254	-0.001	-0.011	0.002	0.000
168	A	181	GLU	-1	-0.976	-0.983	7.518	-1.095	-1.095	0.000	0.000	0.000	0.000
169	A	182	GLU	-1	-0.840	-0.905	1.724	-29.865	-32.285	13.571	-6.734	-4.418	-0.076
170	A	183	LEU	0	0.004	-0.003	6.121	0.677	0.677	0.000	0.000	0.000	0.000
171	A	184	ARG	1	0.915	0.945	7.652	1.185	1.185	0.000	0.000	0.000	0.000
172	A	185	GLU	-1	-0.916	-0.943	8.654	-1.618	-1.618	0.000	0.000	0.000	0.000
173	A	186	TYR	0	-0.010	-0.013	7.929	0.351	0.351	0.000	0.000	0.000	0.000
174	A	187	LEU	0	-0.015	-0.016	9.961	0.242	0.242	0.000	0.000	0.000	0.000
175	A	188	VAL	0	0.004	0.005	12.876	0.149	0.149	0.000	0.000	0.000	0.000
176	A	189	ALA	0	0.000	0.010	13.037	0.108	0.108	0.000	0.000	0.000	0.000
177	A	190	LEU	0	-0.037	-0.022	13.984	0.098	0.098	0.000	0.000	0.000	0.000
178	A	191	ASP	-1	-0.893	-0.962	15.634	-0.306	-0.306	0.000	0.000	0.000	0.000
179	A	192	MLY	1	0.954	0.987	18.017	0.481	0.481	0.000	0.000	0.000	0.000
180	A	193	ILE	0	0.013	0.000	16.832	0.052	0.052	0.000	0.000	0.000	0.000
181	A	194	VAL	0	0.008	0.003	19.262	0.044	0.044	0.000	0.000	0.000	0.000
182	A	195	ASN	0	-0.014	-0.017	21.600	0.054	0.054	0.000	0.000	0.000	0.000
183	A	196	ILE	0	-0.071	-0.028	22.282	0.029	0.029	0.000	0.000	0.000	0.000
184	A	197	LEU	0	0.015	0.000	22.466	0.026	0.026	0.000	0.000	0.000	0.000
185	A	198	MLY	1	0.871	0.955	25.049	0.222	0.222	0.000	0.000	0.000	0.000
186	A	199	ARG	1	0.968	0.990	25.817	0.248	0.248	0.000	0.000	0.000	0.000
187	A	200	PHE	0	0.014	0.011	28.900	0.012	0.012	0.000	0.000	0.000	0.000
188	A	201	LEU	0	-0.020	-0.012	27.554	0.015	0.015	0.000	0.000	0.000	0.000
189	A	202	GLU	-1	-0.980	-0.978	30.885	-0.145	-0.145	0.000	0.000	0.000	0.000
190	A	203	SER	0	-0.062	-0.039	33.619	0.012	0.012	0.000	0.000	0.000	0.000
191	A	204	MLY	1	0.942	0.936	35.660	0.096	0.096	0.000	0.000	0.000	0.000
192	A	205	GLU	-1	-0.808	-0.877	35.236	-0.125	-0.125	0.000	0.000	0.000	0.000
193	A	206	ALA	0	0.013	0.034	33.271	0.003	0.003	0.000	0.000	0.000	0.000
194	A	207	MLY	1	0.881	0.946	35.266	0.102	0.102	0.000	0.000	0.000	0.000
195	A	208	TRP	0	0.021	0.012	34.157	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:14:THR)