FMO DATABASE

FMODB ID: 94YZ2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2264673.711507
FMO2-HF: Nuclear repulsion	2185458.229828
FMO2-HF: Total energy	-79215.481679
FMO2-MP2: Total energy	-79443.599601

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.
-19.456	-12.188	13.899	-9.245	-11.922	-0.051

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 : -0.024 / 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	-0.823	-0.928	2.282	-11.527	-6.588	2.742	-3.521	-4.160	-0.031
4	A	4	LEU	0	-0.073	-0.039	5.086	0.374	0.412	-0.001	-0.003	-0.034	0.000
5	A	5	PHE	0	0.042	0.022	8.192	0.413	0.413	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.764	-0.880	11.148	-0.418	-0.418	0.000	0.000	0.000	0.000
7	A	7	VAL	0	0.005	0.019	14.089	0.013	0.013	0.000	0.000	0.000	0.000
8	A	8	SER	0	-0.008	-0.023	16.677	0.014	0.014	0.000	0.000	0.000	0.000
9	A	9	TYR	0	0.070	0.042	20.359	-0.027	-0.027	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.817	-0.931	22.825	-0.277	-0.277	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.848	-0.906	18.250	-0.391	-0.391	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.031	0.012	17.273	-0.034	-0.034	0.000	0.000	0.000	0.000
13	A	13	GLN	0	-0.044	0.001	20.467	-0.022	-0.022	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.146	-0.095	23.520	0.018	0.018	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.073	-0.047	19.320	-0.025	-0.025	0.000	0.000	0.000	0.000
16	A	28	PHE	0	-0.014	-0.023	15.468	0.010	0.010	0.000	0.000	0.000	0.000
17	A	29	SER	0	0.012	-0.007	12.622	0.023	0.023	0.000	0.000	0.000	0.000
18	A	30	ASP	-1	-0.851	-0.910	12.999	-0.971	-0.971	0.000	0.000	0.000	0.000
19	A	31	ARG	1	0.862	0.918	14.080	0.526	0.526	0.000	0.000	0.000	0.000
20	A	32	LEU	0	-0.001	-0.003	15.410	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	33	GLY	0	0.055	0.022	12.753	-0.011	-0.011	0.000	0.000	0.000	0.000
22	A	34	TRP	0	0.035	0.013	13.009	-0.104	-0.104	0.000	0.000	0.000	0.000
23	A	35	GLU	-1	-0.839	-0.907	15.111	-0.541	-0.541	0.000	0.000	0.000	0.000
24	A	36	VAL	0	-0.031	-0.005	14.403	0.052	0.052	0.000	0.000	0.000	0.000
25	A	37	ILE	0	0.006	-0.002	10.876	0.005	0.005	0.000	0.000	0.000	0.000
26	A	38	CYS	0	-0.032	-0.017	15.005	0.068	0.068	0.000	0.000	0.000	0.000
27	A	39	SER	0	-0.094	-0.037	18.385	0.066	0.066	0.000	0.000	0.000	0.000
28	A	40	GLN	0	-0.050	-0.035	14.033	-0.098	-0.098	0.000	0.000	0.000	0.000
29	A	41	GLY	0	0.011	0.015	18.331	-0.021	-0.021	0.000	0.000	0.000	0.000
30	A	42	MET	0	-0.097	-0.044	19.313	0.058	0.058	0.000	0.000	0.000	0.000
31	A	43	GLU	-1	-0.901	-0.941	22.333	-0.352	-0.352	0.000	0.000	0.000	0.000
32	A	44	SER	0	0.019	0.022	25.516	0.010	0.010	0.000	0.000	0.000	0.000
33	A	45	ASP	-1	-0.777	-0.853	27.002	-0.275	-0.275	0.000	0.000	0.000	0.000
34	A	46	GLU	-1	-0.938	-0.988	29.860	-0.217	-0.217	0.000	0.000	0.000	0.000
35	A	47	PHE	0	-0.108	-0.056	28.652	0.016	0.016	0.000	0.000	0.000	0.000
36	A	48	ASP	-1	-0.792	-0.850	24.750	-0.373	-0.373	0.000	0.000	0.000	0.000
37	A	49	GLY	0	0.031	0.002	26.976	0.008	0.008	0.000	0.000	0.000	0.000
38	A	50	PRO	0	-0.029	-0.022	26.743	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	51	GLY	0	-0.036	-0.003	26.311	0.018	0.018	0.000	0.000	0.000	0.000
40	A	52	THR	0	-0.054	-0.014	23.043	0.003	0.003	0.000	0.000	0.000	0.000
41	A	53	ARG	1	0.835	0.901	17.724	0.313	0.313	0.000	0.000	0.000	0.000
42	A	54	TYR	0	-0.028	-0.051	17.376	0.014	0.014	0.000	0.000	0.000	0.000
43	A	55	ILE	0	-0.011	0.015	12.986	-0.016	-0.016	0.000	0.000	0.000	0.000
44	A	56	LEU	0	-0.013	-0.012	11.754	0.014	0.014	0.000	0.000	0.000	0.000
45	A	57	GLY	0	0.038	0.010	9.182	-0.034	-0.034	0.000	0.000	0.000	0.000
46	A	58	ILE	0	-0.036	-0.033	6.864	0.224	0.224	0.000	0.000	0.000	0.000
47	A	59	CYS	0	-0.018	-0.001	2.916	-0.900	-0.448	0.065	-0.193	-0.324	0.001
48	A	60	GLU	-1	-0.907	-0.959	4.107	-2.954	-2.553	0.000	-0.073	-0.328	0.000
49	A	61	GLY	0	-0.013	-0.003	6.220	0.915	0.915	0.000	0.000	0.000	0.000
50	A	62	GLN	0	0.014	0.003	8.618	0.700	0.700	0.000	0.000	0.000	0.000
51	A	63	LEU	0	0.044	0.033	9.636	-0.479	-0.479	0.000	0.000	0.000	0.000
52	A	64	VAL	0	-0.033	-0.013	8.750	0.272	0.272	0.000	0.000	0.000	0.000
53	A	65	CYS	0	-0.078	-0.036	11.689	0.203	0.203	0.000	0.000	0.000	0.000
54	A	66	SER	0	0.037	0.019	13.409	-0.099	-0.099	0.000	0.000	0.000	0.000
55	A	67	VAL	0	0.006	0.000	15.756	0.080	0.080	0.000	0.000	0.000	0.000
56	A	68	ARG	1	0.789	0.886	18.391	0.292	0.292	0.000	0.000	0.000	0.000
57	A	69	PHE	0	0.006	-0.015	18.423	0.038	0.038	0.000	0.000	0.000	0.000
58	A	70	THR	0	0.054	0.025	23.071	-0.017	-0.017	0.000	0.000	0.000	0.000
59	A	71	SER	0	0.021	0.015	26.596	0.007	0.007	0.000	0.000	0.000	0.000
60	A	72	LEU	0	-0.002	-0.014	28.943	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	73	ASP	-1	-0.934	-0.958	31.878	-0.122	-0.122	0.000	0.000	0.000	0.000
62	A	74	ARG	1	0.896	0.951	31.073	0.148	0.148	0.000	0.000	0.000	0.000
63	A	75	PRO	0	-0.016	-0.018	33.090	0.000	0.000	0.000	0.000	0.000	0.000
64	A	76	ASN	0	0.062	0.038	30.565	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	77	MET	0	0.018	0.004	29.295	0.003	0.003	0.000	0.000	0.000	0.000
66	A	78	ILE	0	-0.024	0.002	30.927	0.011	0.011	0.000	0.000	0.000	0.000
67	A	79	THR	0	-0.012	-0.029	34.248	0.008	0.008	0.000	0.000	0.000	0.000
68	A	80	HIS	0	0.006	0.014	35.388	0.006	0.006	0.000	0.000	0.000	0.000
69	A	81	THR	0	0.027	0.015	33.861	0.005	0.005	0.000	0.000	0.000	0.000
70	A	82	PHE	0	-0.036	-0.031	32.388	0.004	0.004	0.000	0.000	0.000	0.000
71	A	83	GLN	0	0.029	0.038	37.228	0.011	0.011	0.000	0.000	0.000	0.000
72	A	84	HIS	0	0.013	-0.015	39.662	0.006	0.006	0.000	0.000	0.000	0.000
73	A	85	CYS	0	-0.085	-0.031	38.401	0.004	0.004	0.000	0.000	0.000	0.000
74	A	86	PHE	0	0.012	-0.020	35.187	0.005	0.005	0.000	0.000	0.000	0.000
75	A	87	SER	0	0.027	0.033	39.533	0.003	0.003	0.000	0.000	0.000	0.000
76	A	88	ASP	-1	-0.878	-0.923	42.089	-0.075	-0.075	0.000	0.000	0.000	0.000
77	A	89	VAL	0	-0.048	-0.024	37.036	0.006	0.006	0.000	0.000	0.000	0.000
78	A	90	THR	0	-0.018	-0.004	39.878	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	91	LEU	0	-0.019	-0.009	34.121	0.001	0.001	0.000	0.000	0.000	0.000
80	A	92	PRO	0	-0.032	-0.020	33.616	0.005	0.005	0.000	0.000	0.000	0.000
81	A	93	ALA	0	0.013	0.008	35.497	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	94	TYR	0	-0.018	-0.001	27.848	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	95	GLY	0	0.006	-0.014	29.530	0.008	0.008	0.000	0.000	0.000	0.000
84	A	96	THR	0	-0.010	0.010	24.460	-0.013	-0.013	0.000	0.000	0.000	0.000
85	A	97	GLU	-1	-0.799	-0.922	27.166	-0.199	-0.199	0.000	0.000	0.000	0.000
86	A	98	SER	0	-0.013	0.003	22.406	-0.015	-0.015	0.000	0.000	0.000	0.000
87	A	99	SER	0	0.000	-0.008	23.511	0.013	0.013	0.000	0.000	0.000	0.000
88	A	100	ARG	1	0.858	0.882	22.661	0.340	0.340	0.000	0.000	0.000	0.000
89	A	101	PHE	0	-0.004	0.010	17.366	-0.052	-0.052	0.000	0.000	0.000	0.000
90	A	102	PHE	0	0.000	0.000	15.959	0.043	0.043	0.000	0.000	0.000	0.000
91	A	103	VAL	0	0.014	-0.002	14.328	-0.074	-0.074	0.000	0.000	0.000	0.000
92	A	104	ASP	-1	-0.832	-0.890	14.452	-0.682	-0.682	0.000	0.000	0.000	0.000
93	A	105	LYS	1	0.953	0.953	14.318	0.290	0.290	0.000	0.000	0.000	0.000
94	A	106	ALA	0	-0.040	-0.007	14.978	0.008	0.008	0.000	0.000	0.000	0.000
95	A	107	ARG	1	0.895	0.925	11.477	1.171	1.171	0.000	0.000	0.000	0.000
96	A	108	ALA	0	0.013	0.004	10.235	-0.165	-0.165	0.000	0.000	0.000	0.000
97	A	109	ARG	1	0.918	0.981	10.099	0.381	0.381	0.000	0.000	0.000	0.000
98	A	110	ALA	0	-0.059	-0.024	11.419	0.074	0.074	0.000	0.000	0.000	0.000
99	A	111	LEU	0	-0.015	-0.006	6.491	0.185	0.185	0.000	0.000	0.000	0.000
100	A	112	LEU	0	-0.025	-0.022	5.392	-0.185	-0.185	0.000	0.000	0.000	0.000
101	A	113	GLY	0	0.030	0.031	7.568	0.396	0.396	0.000	0.000	0.000	0.000
102	A	114	GLU	-1	-0.937	-1.001	10.723	-0.353	-0.353	0.000	0.000	0.000	0.000
103	A	115	HIS	0	-0.043	-0.030	13.380	0.051	0.051	0.000	0.000	0.000	0.000
104	A	116	TYR	0	0.079	0.066	6.927	0.070	0.070	0.000	0.000	0.000	0.000
105	A	117	PRO	0	-0.029	-0.002	10.703	-0.111	-0.111	0.000	0.000	0.000	0.000
106	A	118	ILE	0	0.047	-0.004	9.235	0.041	0.041	0.000	0.000	0.000	0.000
107	A	119	SER	0	-0.031	-0.014	11.726	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	120	GLN	0	0.032	0.001	14.661	-0.031	-0.031	0.000	0.000	0.000	0.000
109	A	121	VAL	0	0.012	0.017	8.984	0.057	0.057	0.000	0.000	0.000	0.000
110	A	122	LEU	0	0.019	0.013	12.289	0.001	0.001	0.000	0.000	0.000	0.000
111	A	123	PHE	0	-0.009	-0.017	13.952	0.041	0.041	0.000	0.000	0.000	0.000
112	A	124	LEU	0	0.016	0.013	11.647	0.033	0.033	0.000	0.000	0.000	0.000
113	A	125	ALA	0	-0.002	-0.001	11.929	0.051	0.051	0.000	0.000	0.000	0.000
114	A	126	MET	0	-0.046	-0.012	13.749	0.030	0.030	0.000	0.000	0.000	0.000
115	A	127	VAL	0	0.017	0.024	17.431	0.029	0.029	0.000	0.000	0.000	0.000
116	A	128	ASN	0	-0.034	-0.039	13.185	0.019	0.019	0.000	0.000	0.000	0.000
117	A	129	TRP	0	0.002	0.013	16.176	0.043	0.043	0.000	0.000	0.000	0.000
118	A	130	ALA	0	0.023	0.006	17.408	0.020	0.020	0.000	0.000	0.000	0.000
119	A	131	GLN	0	-0.046	-0.024	19.632	0.018	0.018	0.000	0.000	0.000	0.000
120	A	132	ASN	0	-0.072	-0.026	18.093	0.057	0.057	0.000	0.000	0.000	0.000
121	A	133	ASN	0	-0.054	-0.039	19.279	0.000	0.000	0.000	0.000	0.000	0.000
122	A	134	ALA	0	-0.016	0.018	22.859	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	135	TYR	0	0.020	0.012	23.619	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	136	GLY	0	0.017	0.004	24.688	0.005	0.005	0.000	0.000	0.000	0.000
125	A	137	ASN	0	-0.056	-0.042	25.890	0.000	0.000	0.000	0.000	0.000	0.000
126	A	138	ILE	0	0.000	0.012	21.376	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	139	TYR	0	0.043	0.021	25.866	0.012	0.012	0.000	0.000	0.000	0.000
128	A	140	THR	0	-0.013	-0.007	25.648	-0.023	-0.023	0.000	0.000	0.000	0.000
129	A	141	ILE	0	0.054	0.038	28.016	0.021	0.021	0.000	0.000	0.000	0.000
130	A	142	VAL	0	-0.027	-0.001	26.301	-0.021	-0.021	0.000	0.000	0.000	0.000
131	A	143	SER	0	0.105	0.036	28.031	0.020	0.020	0.000	0.000	0.000	0.000
132	A	144	ARG	1	0.986	0.983	29.442	0.103	0.103	0.000	0.000	0.000	0.000
133	A	145	ALA	0	-0.046	-0.031	27.503	0.008	0.008	0.000	0.000	0.000	0.000
134	A	146	MET	0	0.068	0.034	21.939	0.006	0.006	0.000	0.000	0.000	0.000
135	A	147	LEU	0	0.040	0.038	25.649	0.005	0.005	0.000	0.000	0.000	0.000
136	A	148	LYS	1	0.900	0.946	27.716	0.127	0.127	0.000	0.000	0.000	0.000
137	A	149	ILE	0	-0.013	-0.004	21.313	0.016	0.016	0.000	0.000	0.000	0.000
138	A	150	LEU	0	0.055	0.025	22.302	0.013	0.013	0.000	0.000	0.000	0.000
139	A	151	THR	0	-0.017	0.010	24.331	0.021	0.021	0.000	0.000	0.000	0.000
140	A	152	ARG	1	0.876	0.930	24.341	0.097	0.097	0.000	0.000	0.000	0.000
141	A	153	SER	0	-0.046	-0.026	20.739	0.017	0.017	0.000	0.000	0.000	0.000
142	A	154	GLY	0	0.021	0.022	21.748	0.019	0.019	0.000	0.000	0.000	0.000
143	A	155	TRP	0	-0.008	-0.013	20.667	0.005	0.005	0.000	0.000	0.000	0.000
144	A	156	GLN	0	-0.021	-0.003	23.722	-0.008	-0.008	0.000	0.000	0.000	0.000
145	A	157	ILE	0	-0.030	-0.010	25.455	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	158	LYS	1	0.974	0.990	27.903	0.060	0.060	0.000	0.000	0.000	0.000
147	A	159	VAL	0	-0.025	-0.022	31.469	-0.011	-0.011	0.000	0.000	0.000	0.000
148	A	160	ILE	0	-0.069	-0.029	33.114	0.010	0.010	0.000	0.000	0.000	0.000
149	A	161	LYS	1	0.888	0.920	35.449	0.091	0.091	0.000	0.000	0.000	0.000
150	A	162	GLU	-1	-0.860	-0.902	35.992	-0.095	-0.095	0.000	0.000	0.000	0.000
151	A	163	ALA	0	0.007	0.000	37.194	0.006	0.006	0.000	0.000	0.000	0.000
152	A	164	PHE	0	-0.001	-0.018	38.122	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	165	LEU	0	0.005	0.021	35.040	0.001	0.001	0.000	0.000	0.000	0.000
154	A	166	THR	0	0.018	-0.022	38.775	0.003	0.003	0.000	0.000	0.000	0.000
155	A	167	GLU	-1	-0.880	-0.943	41.202	-0.081	-0.081	0.000	0.000	0.000	0.000
156	A	168	LYS	1	0.829	0.915	36.081	0.143	0.143	0.000	0.000	0.000	0.000
157	A	169	GLU	-1	-0.944	-0.941	34.926	-0.158	-0.158	0.000	0.000	0.000	0.000
158	A	170	ARG	1	0.919	0.968	36.252	0.099	0.099	0.000	0.000	0.000	0.000
159	A	171	ILE	0	-0.025	-0.016	33.220	-0.011	-0.011	0.000	0.000	0.000	0.000
160	A	172	TYR	0	-0.081	-0.064	31.835	0.012	0.012	0.000	0.000	0.000	0.000
161	A	173	LEU	0	0.063	0.056	31.677	-0.014	-0.014	0.000	0.000	0.000	0.000
162	A	174	LEU	0	-0.044	-0.035	27.498	0.014	0.014	0.000	0.000	0.000	0.000
163	A	175	THR	0	0.008	0.014	28.895	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	176	LEU	0	-0.032	-0.030	22.861	0.007	0.007	0.000	0.000	0.000	0.000
165	A	177	PRO	0	-0.014	0.013	25.064	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	178	ALA	0	0.029	0.003	22.002	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	179	GLY	0	0.036	0.024	23.185	0.010	0.010	0.000	0.000	0.000	0.000
168	A	180	GLN	0	0.054	0.012	20.419	-0.020	-0.020	0.000	0.000	0.000	0.000
169	A	181	ASP	-1	-0.898	-0.959	22.339	0.099	0.099	0.000	0.000	0.000	0.000
170	A	182	ASP	-1	-0.835	-0.919	22.467	0.007	0.007	0.000	0.000	0.000	0.000
171	A	183	LYS	1	0.880	0.951	16.152	-0.196	-0.196	0.000	0.000	0.000	0.000
172	A	184	GLN	0	-0.077	-0.048	17.847	0.030	0.030	0.000	0.000	0.000	0.000
173	A	185	GLN	0	-0.039	-0.005	19.369	0.030	0.030	0.000	0.000	0.000	0.000
174	A	186	LEU	0	-0.018	-0.019	16.785	0.008	0.008	0.000	0.000	0.000	0.000
175	A	187	GLY	0	0.047	0.019	14.570	0.001	0.001	0.000	0.000	0.000	0.000
176	A	188	GLY	0	0.000	-0.008	14.937	0.071	0.071	0.000	0.000	0.000	0.000
177	A	189	ASP	-1	-0.906	-0.962	17.218	0.077	0.077	0.000	0.000	0.000	0.000
178	A	190	VAL	0	0.034	0.006	10.818	0.000	0.000	0.000	0.000	0.000	0.000
179	A	191	VAL	0	0.007	-0.001	12.583	0.068	0.068	0.000	0.000	0.000	0.000
180	A	192	SER	0	-0.078	-0.027	13.712	0.058	0.058	0.000	0.000	0.000	0.000
181	A	193	ARG	1	0.893	0.960	14.091	-0.019	-0.019	0.000	0.000	0.000	0.000
182	A	194	THR	0	-0.043	-0.030	9.075	0.034	0.034	0.000	0.000	0.000	0.000
183	A	195	GLY	0	-0.025	-0.001	10.479	0.163	0.163	0.000	0.000	0.000	0.000
184	A	196	CYS	0	-0.047	0.005	8.206	0.107	0.107	0.000	0.000	0.000	0.000
185	A	197	PRO	0	0.028	-0.002	8.278	-0.243	-0.243	0.000	0.000	0.000	0.000
186	A	198	PRO	0	0.058	0.015	10.920	-0.013	-0.013	0.000	0.000	0.000	0.000
187	A	199	VAL	0	0.031	0.013	11.247	-0.099	-0.099	0.000	0.000	0.000	0.000
188	A	200	ALA	0	0.005	0.010	7.473	-0.043	-0.043	0.000	0.000	0.000	0.000
189	A	201	VAL	0	0.016	0.016	9.282	-0.169	-0.169	0.000	0.000	0.000	0.000
190	A	202	THR	0	-0.108	-0.058	11.562	-0.166	-0.166	0.000	0.000	0.000	0.000
191	A	203	THR	0	-0.013	-0.014	10.320	-0.022	-0.022	0.000	0.000	0.000	0.000
192	A	204	TRP	0	0.007	0.002	12.031	-0.100	-0.100	0.000	0.000	0.000	0.000
193	A	205	PRO	0	0.036	0.008	9.607	0.032	0.032	0.000	0.000	0.000	0.000
194	A	206	LEU	0	-0.044	-0.002	8.000	0.274	0.274	0.000	0.000	0.000	0.000
195	A	207	THR	0	0.042	0.031	3.029	-0.921	-0.980	2.410	-0.697	-1.654	0.002
196	A	208	LEU	0	-0.041	-0.030	3.632	0.929	1.430	0.005	-0.120	-0.386	0.000
197	A	209	PRO	0	-0.003	0.000	2.537	-3.623	-1.624	2.659	-1.887	-2.772	-0.020
198	A	210	VAL	0	0.025	0.034	1.932	-2.451	-3.454	6.019	-2.751	-2.264	-0.003

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