FMO DATABASE

FMODB ID: MVM4Z

Calculation Name: 1KZF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1KZF

Chain ID: A

ChEMBL ID:

UniProt ID: P54656

Base Structure: X-ray

Registration Date: 2023-06-21

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	198
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2263184.776063
FMO2-HF: Nuclear repulsion	2183968.440353
FMO2-HF: Total energy	-79216.33571
FMO2-MP2: Total energy	-79444.342833

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:1:MET)

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

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.
-29.691	-18.66	9.198	-8.18	-12.047	-0.059

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.032 / q_NPA : -0.014

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	3	GLU	-1	-0.767	-0.870	2.529	-20.776	-14.155	2.114	-4.006	-4.729	-0.036
4	A	4	LEU	0	-0.057	-0.029	5.009	0.945	0.991	-0.001	-0.004	-0.040	0.000
5	A	5	PHE	0	0.031	0.017	8.243	0.291	0.291	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.757	-0.884	10.960	-0.866	-0.866	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.021	0.004	13.813	-0.038	-0.038	0.000	0.000	0.000	0.000
8	A	8	SER	0	-0.047	-0.071	16.320	0.057	0.057	0.000	0.000	0.000	0.000
9	A	9	TYR	0	0.060	0.040	20.053	-0.039	-0.039	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.783	-0.877	22.699	-0.531	-0.531	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.799	-0.885	17.094	-0.879	-0.879	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.022	0.007	17.517	-0.040	-0.040	0.000	0.000	0.000	0.000
13	A	13	GLN	0	-0.031	0.003	20.327	0.011	0.011	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.123	-0.086	22.758	0.034	0.034	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.101	-0.051	18.764	-0.066	-0.066	0.000	0.000	0.000	0.000
16	A	28	PHE	0	-0.027	-0.037	15.493	0.011	0.011	0.000	0.000	0.000	0.000
17	A	29	SER	0	-0.004	-0.008	12.293	0.031	0.031	0.000	0.000	0.000	0.000
18	A	30	ASP	-1	-0.830	-0.900	12.200	-1.352	-1.352	0.000	0.000	0.000	0.000
19	A	31	ARG	1	0.868	0.913	13.373	0.720	0.720	0.000	0.000	0.000	0.000
20	A	32	LEU	0	-0.002	-0.002	15.966	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	33	GLY	0	0.062	0.027	12.756	0.007	0.007	0.000	0.000	0.000	0.000
22	A	34	TRP	0	0.019	0.006	13.646	-0.143	-0.143	0.000	0.000	0.000	0.000
23	A	35	GLU	-1	-0.829	-0.891	15.310	-0.701	-0.701	0.000	0.000	0.000	0.000
24	A	36	VAL	0	-0.039	-0.015	14.363	0.073	0.073	0.000	0.000	0.000	0.000
25	A	37	ILE	0	-0.012	-0.004	11.120	0.009	0.009	0.000	0.000	0.000	0.000
26	A	38	CYS	0	-0.012	-0.007	15.381	0.076	0.076	0.000	0.000	0.000	0.000
27	A	39	SER	0	-0.099	-0.049	18.328	0.090	0.090	0.000	0.000	0.000	0.000
28	A	40	GLN	0	-0.043	-0.035	13.901	-0.098	-0.098	0.000	0.000	0.000	0.000
29	A	41	GLY	0	0.010	0.013	18.169	-0.021	-0.021	0.000	0.000	0.000	0.000
30	A	42	MET	0	-0.081	-0.023	19.605	0.102	0.102	0.000	0.000	0.000	0.000
31	A	43	GLU	-1	-0.916	-0.949	22.608	-0.453	-0.453	0.000	0.000	0.000	0.000
32	A	44	SER	0	0.021	-0.001	25.810	0.013	0.013	0.000	0.000	0.000	0.000
33	A	45	ASP	-1	-0.779	-0.849	27.236	-0.403	-0.403	0.000	0.000	0.000	0.000
34	A	46	GLU	-1	-0.930	-0.977	30.049	-0.319	-0.319	0.000	0.000	0.000	0.000
35	A	47	PHE	0	-0.075	-0.035	28.710	0.016	0.016	0.000	0.000	0.000	0.000
36	A	48	ASP	-1	-0.785	-0.846	24.972	-0.562	-0.562	0.000	0.000	0.000	0.000
37	A	49	GLY	0	0.038	0.003	27.035	0.016	0.016	0.000	0.000	0.000	0.000
38	A	50	PRO	0	-0.039	-0.027	26.701	-0.022	-0.022	0.000	0.000	0.000	0.000
39	A	51	GLY	0	-0.030	0.001	25.929	0.033	0.033	0.000	0.000	0.000	0.000
40	A	52	THR	0	-0.086	-0.035	23.285	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	53	ARG	1	0.827	0.916	16.919	0.742	0.742	0.000	0.000	0.000	0.000
42	A	54	TYR	0	-0.040	-0.062	17.567	0.044	0.044	0.000	0.000	0.000	0.000
43	A	55	ILE	0	-0.008	0.016	12.903	-0.078	-0.078	0.000	0.000	0.000	0.000
44	A	56	LEU	0	-0.004	-0.009	11.904	0.109	0.109	0.000	0.000	0.000	0.000
45	A	57	GLY	0	0.041	0.011	9.245	-0.171	-0.171	0.000	0.000	0.000	0.000
46	A	58	ILE	0	-0.046	-0.036	7.314	0.402	0.402	0.000	0.000	0.000	0.000
47	A	59	CYS	0	-0.033	-0.018	2.816	-1.027	-0.424	0.085	-0.302	-0.385	0.000
48	A	60	GLU	-1	-0.897	-0.950	3.683	-3.662	-3.012	0.007	-0.211	-0.446	-0.001
49	A	61	GLY	0	-0.010	-0.002	6.370	0.920	0.920	0.000	0.000	0.000	0.000
50	A	62	GLN	0	0.001	-0.002	8.661	0.711	0.711	0.000	0.000	0.000	0.000
51	A	63	LEU	0	0.049	0.038	9.520	-0.523	-0.523	0.000	0.000	0.000	0.000
52	A	64	VAL	0	-0.027	-0.014	8.781	0.343	0.343	0.000	0.000	0.000	0.000
53	A	65	CYS	0	-0.074	-0.027	11.575	0.220	0.220	0.000	0.000	0.000	0.000
54	A	66	SER	0	0.088	0.038	13.576	-0.188	-0.188	0.000	0.000	0.000	0.000
55	A	67	VAL	0	-0.052	-0.024	15.864	0.131	0.131	0.000	0.000	0.000	0.000
56	A	68	ARG	1	0.818	0.898	18.401	0.414	0.414	0.000	0.000	0.000	0.000
57	A	69	PHE	0	0.017	-0.007	18.456	0.061	0.061	0.000	0.000	0.000	0.000
58	A	70	THR	0	0.060	0.027	22.999	-0.025	-0.025	0.000	0.000	0.000	0.000
59	A	71	SER	0	-0.010	-0.002	26.530	0.008	0.008	0.000	0.000	0.000	0.000
60	A	72	LEU	0	-0.003	-0.006	28.816	0.007	0.007	0.000	0.000	0.000	0.000
61	A	73	ASP	-1	-0.871	-0.916	31.741	-0.263	-0.263	0.000	0.000	0.000	0.000
62	A	74	ARG	1	0.832	0.908	30.681	0.293	0.293	0.000	0.000	0.000	0.000
63	A	75	PRO	0	-0.004	-0.011	33.033	0.002	0.002	0.000	0.000	0.000	0.000
64	A	76	ASN	0	0.056	0.033	30.478	-0.016	-0.016	0.000	0.000	0.000	0.000
65	A	77	MET	0	0.016	0.000	29.315	0.012	0.012	0.000	0.000	0.000	0.000
66	A	78	ILE	0	-0.028	-0.010	30.851	0.020	0.020	0.000	0.000	0.000	0.000
67	A	79	THR	0	0.005	-0.020	34.205	0.013	0.013	0.000	0.000	0.000	0.000
68	A	80	HIS	0	0.010	0.024	35.497	0.009	0.009	0.000	0.000	0.000	0.000
69	A	81	THR	0	0.026	0.020	33.846	0.007	0.007	0.000	0.000	0.000	0.000
70	A	82	PHE	0	-0.026	-0.027	32.075	0.011	0.011	0.000	0.000	0.000	0.000
71	A	83	GLN	0	0.011	0.020	37.252	0.018	0.018	0.000	0.000	0.000	0.000
72	A	84	HIS	0	0.025	-0.008	39.614	0.006	0.006	0.000	0.000	0.000	0.000
73	A	85	CYS	0	-0.084	-0.029	38.569	0.009	0.009	0.000	0.000	0.000	0.000
74	A	86	PHE	0	0.005	-0.021	35.522	0.007	0.007	0.000	0.000	0.000	0.000
75	A	87	SER	0	0.057	0.045	39.674	0.000	0.000	0.000	0.000	0.000	0.000
76	A	88	ASP	-1	-0.890	-0.918	42.113	-0.131	-0.131	0.000	0.000	0.000	0.000
77	A	89	VAL	0	-0.055	-0.027	37.231	0.006	0.006	0.000	0.000	0.000	0.000
78	A	90	THR	0	-0.019	-0.003	39.962	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	91	LEU	0	-0.010	-0.004	34.266	0.000	0.000	0.000	0.000	0.000	0.000
80	A	92	PRO	0	-0.019	-0.014	33.497	0.008	0.008	0.000	0.000	0.000	0.000
81	A	93	ALA	0	0.004	0.003	35.363	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	94	TYR	0	-0.043	-0.025	27.493	-0.011	-0.011	0.000	0.000	0.000	0.000
83	A	95	GLY	0	0.027	-0.001	29.418	0.012	0.012	0.000	0.000	0.000	0.000
84	A	96	THR	0	-0.010	0.010	24.278	-0.023	-0.023	0.000	0.000	0.000	0.000
85	A	97	GLU	-1	-0.769	-0.884	27.056	-0.347	-0.347	0.000	0.000	0.000	0.000
86	A	98	SER	0	0.006	0.011	22.410	-0.025	-0.025	0.000	0.000	0.000	0.000
87	A	99	SER	0	-0.026	-0.033	23.523	0.031	0.031	0.000	0.000	0.000	0.000
88	A	100	ARG	1	0.819	0.866	22.698	0.453	0.453	0.000	0.000	0.000	0.000
89	A	101	PHE	0	-0.014	0.002	17.545	-0.063	-0.063	0.000	0.000	0.000	0.000
90	A	102	PHE	0	-0.002	0.001	16.251	0.083	0.083	0.000	0.000	0.000	0.000
91	A	103	VAL	0	0.023	0.004	14.254	-0.096	-0.096	0.000	0.000	0.000	0.000
92	A	104	ASP	-1	-0.817	-0.882	14.432	-0.678	-0.678	0.000	0.000	0.000	0.000
93	A	105	LYS	1	0.960	0.954	14.257	0.278	0.278	0.000	0.000	0.000	0.000
94	A	106	ALA	0	-0.035	-0.004	14.960	0.033	0.033	0.000	0.000	0.000	0.000
95	A	107	ARG	1	0.874	0.918	11.313	1.267	1.267	0.000	0.000	0.000	0.000
96	A	108	ALA	0	0.012	0.003	10.193	-0.128	-0.128	0.000	0.000	0.000	0.000
97	A	109	ARG	1	0.847	0.939	10.105	0.285	0.285	0.000	0.000	0.000	0.000
98	A	110	ALA	0	-0.067	-0.029	11.459	0.126	0.126	0.000	0.000	0.000	0.000
99	A	111	LEU	0	-0.014	-0.004	6.473	0.222	0.222	0.000	0.000	0.000	0.000
100	A	112	LEU	0	-0.023	-0.021	5.361	-0.029	-0.029	0.000	0.000	0.000	0.000
101	A	113	GLY	0	0.029	0.032	7.621	0.419	0.419	0.000	0.000	0.000	0.000
102	A	114	GLU	-1	-0.856	-0.954	10.809	-0.299	-0.299	0.000	0.000	0.000	0.000
103	A	115	HIS	0	-0.065	-0.039	13.300	0.070	0.070	0.000	0.000	0.000	0.000
104	A	116	TYR	0	0.091	0.067	6.402	-0.244	-0.244	0.000	0.000	0.000	0.000
105	A	117	PRO	0	-0.028	-0.002	10.711	-0.154	-0.154	0.000	0.000	0.000	0.000
106	A	118	ILE	0	0.042	-0.007	9.149	0.003	0.003	0.000	0.000	0.000	0.000
107	A	119	SER	0	-0.005	-0.005	11.700	-0.081	-0.081	0.000	0.000	0.000	0.000
108	A	120	GLN	0	-0.052	-0.042	14.495	-0.061	-0.061	0.000	0.000	0.000	0.000
109	A	121	VAL	0	0.011	0.016	8.943	0.044	0.044	0.000	0.000	0.000	0.000
110	A	122	LEU	0	0.015	0.010	12.318	-0.063	-0.063	0.000	0.000	0.000	0.000
111	A	123	PHE	0	-0.005	-0.016	14.099	0.026	0.026	0.000	0.000	0.000	0.000
112	A	124	LEU	0	0.018	0.013	11.711	0.027	0.027	0.000	0.000	0.000	0.000
113	A	125	ALA	0	0.005	0.000	12.108	0.022	0.022	0.000	0.000	0.000	0.000
114	A	126	MET	0	-0.047	-0.008	13.909	0.017	0.017	0.000	0.000	0.000	0.000
115	A	127	VAL	0	0.006	0.019	17.590	0.031	0.031	0.000	0.000	0.000	0.000
116	A	128	ASN	0	-0.043	-0.043	13.179	0.085	0.085	0.000	0.000	0.000	0.000
117	A	129	TRP	0	-0.010	-0.002	15.978	0.064	0.064	0.000	0.000	0.000	0.000
118	A	130	ALA	0	0.022	0.009	17.346	0.035	0.035	0.000	0.000	0.000	0.000
119	A	131	GLN	0	-0.026	-0.018	19.813	0.029	0.029	0.000	0.000	0.000	0.000
120	A	132	ASN	0	-0.078	-0.028	17.313	0.052	0.052	0.000	0.000	0.000	0.000
121	A	133	ASN	0	-0.062	-0.047	18.623	0.001	0.001	0.000	0.000	0.000	0.000
122	A	134	ALA	0	-0.015	0.017	22.168	0.018	0.018	0.000	0.000	0.000	0.000
123	A	135	TYR	0	0.021	0.019	23.505	0.014	0.014	0.000	0.000	0.000	0.000
124	A	136	GLY	0	0.016	0.006	24.846	0.000	0.000	0.000	0.000	0.000	0.000
125	A	137	ASN	0	-0.065	-0.048	26.004	0.011	0.011	0.000	0.000	0.000	0.000
126	A	138	ILE	0	0.012	0.021	21.471	-0.014	-0.014	0.000	0.000	0.000	0.000
127	A	139	TYR	0	0.033	0.015	26.044	0.029	0.029	0.000	0.000	0.000	0.000
128	A	140	THR	0	-0.022	-0.019	25.716	-0.031	-0.031	0.000	0.000	0.000	0.000
129	A	141	ILE	0	0.038	0.031	28.206	0.031	0.031	0.000	0.000	0.000	0.000
130	A	142	VAL	0	-0.025	-0.003	26.124	-0.023	-0.023	0.000	0.000	0.000	0.000
131	A	143	SER	0	0.101	0.034	28.103	0.026	0.026	0.000	0.000	0.000	0.000
132	A	144	ARG	1	0.964	0.975	29.426	0.130	0.130	0.000	0.000	0.000	0.000
133	A	145	ALA	0	-0.041	-0.029	27.520	0.010	0.010	0.000	0.000	0.000	0.000
134	A	146	MET	0	0.070	0.035	21.490	0.015	0.015	0.000	0.000	0.000	0.000
135	A	147	LEU	0	0.040	0.039	25.640	0.003	0.003	0.000	0.000	0.000	0.000
136	A	148	LYS	1	0.918	0.963	27.713	0.144	0.144	0.000	0.000	0.000	0.000
137	A	149	ILE	0	-0.027	-0.012	21.259	0.023	0.023	0.000	0.000	0.000	0.000
138	A	150	LEU	0	0.065	0.031	22.303	0.017	0.017	0.000	0.000	0.000	0.000
139	A	151	THR	0	-0.023	0.001	24.337	0.021	0.021	0.000	0.000	0.000	0.000
140	A	152	ARG	1	0.877	0.928	24.570	0.097	0.097	0.000	0.000	0.000	0.000
141	A	153	SER	0	-0.041	-0.021	20.619	0.021	0.021	0.000	0.000	0.000	0.000
142	A	154	GLY	0	0.013	0.016	21.772	0.020	0.020	0.000	0.000	0.000	0.000
143	A	155	TRP	0	0.020	0.003	20.789	0.002	0.002	0.000	0.000	0.000	0.000
144	A	156	GLN	0	-0.040	-0.014	23.759	0.002	0.002	0.000	0.000	0.000	0.000
145	A	157	ILE	0	-0.027	-0.013	25.466	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	158	LYS	1	0.960	0.984	27.988	0.141	0.141	0.000	0.000	0.000	0.000
147	A	159	VAL	0	-0.010	-0.016	31.566	-0.016	-0.016	0.000	0.000	0.000	0.000
148	A	160	ILE	0	-0.072	-0.031	33.250	0.014	0.014	0.000	0.000	0.000	0.000
149	A	161	LYS	1	0.862	0.895	35.594	0.148	0.148	0.000	0.000	0.000	0.000
150	A	162	GLU	-1	-0.809	-0.844	36.094	-0.135	-0.135	0.000	0.000	0.000	0.000
151	A	163	ALA	0	0.003	-0.004	37.187	0.007	0.007	0.000	0.000	0.000	0.000
152	A	164	PHE	0	0.007	-0.015	38.111	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	165	LEU	0	0.007	0.021	34.999	0.000	0.000	0.000	0.000	0.000	0.000
154	A	166	THR	0	0.011	-0.021	38.753	0.005	0.005	0.000	0.000	0.000	0.000
155	A	167	GLU	-1	-0.875	-0.933	41.171	-0.108	-0.108	0.000	0.000	0.000	0.000
156	A	168	LYS	1	0.804	0.895	36.242	0.168	0.168	0.000	0.000	0.000	0.000
157	A	169	GLU	-1	-0.906	-0.929	35.701	-0.184	-0.184	0.000	0.000	0.000	0.000
158	A	170	ARG	1	0.855	0.926	36.266	0.121	0.121	0.000	0.000	0.000	0.000
159	A	171	ILE	0	-0.024	-0.016	32.948	-0.012	-0.012	0.000	0.000	0.000	0.000
160	A	172	TYR	0	-0.059	-0.070	31.808	0.019	0.019	0.000	0.000	0.000	0.000
161	A	173	LEU	0	0.060	0.053	31.743	-0.019	-0.019	0.000	0.000	0.000	0.000
162	A	174	LEU	0	-0.043	-0.029	27.765	0.021	0.021	0.000	0.000	0.000	0.000
163	A	175	THR	0	0.028	0.020	29.051	-0.009	-0.009	0.000	0.000	0.000	0.000
164	A	176	LEU	0	-0.045	-0.037	23.065	0.020	0.020	0.000	0.000	0.000	0.000
165	A	177	PRO	0	-0.024	0.008	25.239	-0.020	-0.020	0.000	0.000	0.000	0.000
166	A	178	ALA	0	0.040	0.011	22.099	-0.012	-0.012	0.000	0.000	0.000	0.000
167	A	179	GLY	0	0.036	0.022	23.290	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	180	GLN	0	0.003	-0.024	20.556	-0.036	-0.036	0.000	0.000	0.000	0.000
169	A	181	ASP	-1	-0.911	-0.964	22.350	0.013	0.013	0.000	0.000	0.000	0.000
170	A	182	ASP	-1	-0.810	-0.907	22.413	-0.100	-0.100	0.000	0.000	0.000	0.000
171	A	183	LYS	1	0.880	0.952	16.023	0.130	0.130	0.000	0.000	0.000	0.000
172	A	184	GLN	0	-0.041	-0.022	17.847	0.032	0.032	0.000	0.000	0.000	0.000
173	A	185	GLN	0	-0.024	-0.001	19.313	0.033	0.033	0.000	0.000	0.000	0.000
174	A	186	LEU	0	-0.015	-0.019	16.871	0.026	0.026	0.000	0.000	0.000	0.000
175	A	187	GLY	0	0.057	0.025	14.536	0.011	0.011	0.000	0.000	0.000	0.000
176	A	188	GLY	0	0.001	-0.005	14.849	0.097	0.097	0.000	0.000	0.000	0.000
177	A	189	ASP	-1	-0.800	-0.870	17.120	0.091	0.091	0.000	0.000	0.000	0.000
178	A	190	VAL	0	0.038	0.010	10.830	0.033	0.033	0.000	0.000	0.000	0.000
179	A	191	VAL	0	0.008	0.011	12.554	0.117	0.117	0.000	0.000	0.000	0.000
180	A	192	SER	0	-0.073	-0.031	13.612	0.102	0.102	0.000	0.000	0.000	0.000
181	A	193	ARG	1	0.809	0.890	14.139	-0.045	-0.045	0.000	0.000	0.000	0.000
182	A	194	THR	0	-0.048	-0.042	9.089	0.055	0.055	0.000	0.000	0.000	0.000
183	A	195	GLY	0	-0.031	-0.003	10.497	0.240	0.240	0.000	0.000	0.000	0.000
184	A	196	CYS	0	-0.050	0.003	7.917	0.134	0.134	0.000	0.000	0.000	0.000
185	A	197	PRO	0	0.046	0.006	8.054	-0.296	-0.296	0.000	0.000	0.000	0.000
186	A	198	PRO	0	0.048	0.007	10.747	-0.092	-0.092	0.000	0.000	0.000	0.000
187	A	199	VAL	0	0.017	0.009	11.281	-0.124	-0.124	0.000	0.000	0.000	0.000
188	A	200	ALA	0	0.010	0.016	7.353	-0.134	-0.134	0.000	0.000	0.000	0.000
189	A	201	VAL	0	0.016	0.016	9.272	-0.299	-0.299	0.000	0.000	0.000	0.000
190	A	202	THR	0	-0.087	-0.056	11.535	-0.165	-0.165	0.000	0.000	0.000	0.000
191	A	203	THR	0	-0.020	-0.006	10.077	0.044	0.044	0.000	0.000	0.000	0.000
192	A	204	TRP	0	0.018	0.011	12.040	-0.112	-0.112	0.000	0.000	0.000	0.000
193	A	205	PRO	0	0.031	0.003	8.461	0.121	0.121	0.000	0.000	0.000	0.000
194	A	206	LEU	0	-0.063	-0.011	8.237	0.341	0.341	0.000	0.000	0.000	0.000
195	A	207	THR	0	0.006	-0.007	2.961	-0.748	-0.240	1.352	-0.450	-1.410	0.000
196	A	208	LEU	0	-0.048	-0.031	3.754	1.567	2.055	0.003	-0.109	-0.382	0.000
197	A	209	PRO	0	0.006	0.002	2.439	-2.717	-1.245	3.078	-1.783	-2.766	-0.019
198	A	210	VAL	0	0.006	0.013	2.197	-3.781	-3.138	2.560	-1.315	-1.889	-0.003

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