FMO DATABASE

FMODB ID: 72JQK

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	OptAll
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	-2265297.709011
FMO2-HF: Nuclear repulsion	2186081.077321
FMO2-HF: Total energy	-79216.63169
FMO2-MP2: Total energy	-79444.555105

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.
-29.366	-18.387	8.763	-8.075	-11.667	-0.057

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 : -0.030 / q_NPA : -0.009

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	-0.768	-0.860	2.515	-20.063	-14.443	3.274	-4.055	-4.839	-0.039
4	A	4	LEU	0	-0.043	-0.031	4.930	0.984	1.033	-0.001	-0.005	-0.042	0.000
5	A	5	PHE	0	0.027	0.018	8.078	0.338	0.338	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.770	-0.885	10.593	-0.882	-0.882	0.000	0.000	0.000	0.000
7	A	7	VAL	0	0.002	0.015	13.979	-0.023	-0.023	0.000	0.000	0.000	0.000
8	A	8	SER	0	-0.008	-0.048	16.457	0.036	0.036	0.000	0.000	0.000	0.000
9	A	9	TYR	0	0.036	0.031	20.299	-0.038	-0.038	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.778	-0.873	22.977	-0.517	-0.517	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.807	-0.875	16.996	-0.878	-0.878	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.013	0.004	17.649	-0.025	-0.025	0.000	0.000	0.000	0.000
13	A	13	GLN	0	-0.018	0.001	20.322	0.003	0.003	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.096	-0.065	22.672	0.036	0.036	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.107	-0.052	18.651	-0.062	-0.062	0.000	0.000	0.000	0.000
16	A	28	PHE	0	-0.008	-0.029	15.699	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	29	SER	0	-0.007	-0.008	12.760	0.008	0.008	0.000	0.000	0.000	0.000
18	A	30	ASP	-1	-0.824	-0.898	11.946	-1.227	-1.227	0.000	0.000	0.000	0.000
19	A	31	ARG	1	0.838	0.889	12.966	0.702	0.702	0.000	0.000	0.000	0.000
20	A	32	LEU	0	-0.012	0.004	15.815	0.020	0.020	0.000	0.000	0.000	0.000
21	A	33	GLY	0	0.056	0.021	12.506	0.015	0.015	0.000	0.000	0.000	0.000
22	A	34	TRP	0	-0.003	0.003	13.546	-0.149	-0.149	0.000	0.000	0.000	0.000
23	A	35	GLU	-1	-0.806	-0.877	14.930	-0.705	-0.705	0.000	0.000	0.000	0.000
24	A	36	VAL	0	-0.046	-0.014	14.110	0.055	0.055	0.000	0.000	0.000	0.000
25	A	37	ILE	0	-0.005	-0.008	10.957	0.009	0.009	0.000	0.000	0.000	0.000
26	A	38	CYS	0	-0.018	-0.008	15.228	0.081	0.081	0.000	0.000	0.000	0.000
27	A	39	SER	0	-0.103	-0.061	18.064	0.086	0.086	0.000	0.000	0.000	0.000
28	A	40	GLN	0	-0.031	-0.029	13.780	-0.115	-0.115	0.000	0.000	0.000	0.000
29	A	41	GLY	0	0.035	0.022	17.891	-0.043	-0.043	0.000	0.000	0.000	0.000
30	A	42	MET	0	-0.079	-0.021	19.446	0.106	0.106	0.000	0.000	0.000	0.000
31	A	43	GLU	-1	-0.910	-0.944	22.531	-0.460	-0.460	0.000	0.000	0.000	0.000
32	A	44	SER	0	0.017	0.002	25.657	0.017	0.017	0.000	0.000	0.000	0.000
33	A	45	ASP	-1	-0.799	-0.863	27.258	-0.417	-0.417	0.000	0.000	0.000	0.000
34	A	46	GLU	-1	-0.920	-0.971	30.056	-0.328	-0.328	0.000	0.000	0.000	0.000
35	A	47	PHE	0	-0.058	-0.026	28.678	0.019	0.019	0.000	0.000	0.000	0.000
36	A	48	ASP	-1	-0.779	-0.837	25.160	-0.577	-0.577	0.000	0.000	0.000	0.000
37	A	49	GLY	0	0.024	0.005	27.339	0.017	0.017	0.000	0.000	0.000	0.000
38	A	50	PRO	0	-0.037	-0.036	26.800	-0.024	-0.024	0.000	0.000	0.000	0.000
39	A	51	GLY	0	-0.042	-0.008	26.044	0.029	0.029	0.000	0.000	0.000	0.000
40	A	52	THR	0	-0.073	-0.028	23.568	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	53	ARG	1	0.797	0.884	16.642	0.768	0.768	0.000	0.000	0.000	0.000
42	A	54	TYR	0	-0.036	-0.063	17.848	0.049	0.049	0.000	0.000	0.000	0.000
43	A	55	ILE	0	-0.020	0.006	13.160	-0.095	-0.095	0.000	0.000	0.000	0.000
44	A	56	LEU	0	-0.013	-0.017	12.100	0.101	0.101	0.000	0.000	0.000	0.000
45	A	57	GLY	0	0.024	0.003	9.215	-0.184	-0.184	0.000	0.000	0.000	0.000
46	A	58	ILE	0	-0.030	-0.025	7.048	0.456	0.456	0.000	0.000	0.000	0.000
47	A	59	CYS	0	-0.033	-0.014	2.698	-0.962	-0.353	0.143	-0.317	-0.436	0.001
48	A	60	GLU	-1	-0.896	-0.956	3.535	-4.433	-3.695	0.013	-0.284	-0.467	-0.002
49	A	61	GLY	0	-0.011	0.002	6.283	0.924	0.924	0.000	0.000	0.000	0.000
50	A	62	GLN	0	-0.008	-0.004	8.802	0.702	0.702	0.000	0.000	0.000	0.000
51	A	63	LEU	0	0.038	0.033	9.502	-0.565	-0.565	0.000	0.000	0.000	0.000
52	A	64	VAL	0	-0.026	-0.020	8.512	0.331	0.331	0.000	0.000	0.000	0.000
53	A	65	CYS	0	-0.079	-0.030	11.428	0.243	0.243	0.000	0.000	0.000	0.000
54	A	66	SER	0	0.083	0.042	13.384	-0.194	-0.194	0.000	0.000	0.000	0.000
55	A	67	VAL	0	-0.049	-0.030	15.786	0.128	0.128	0.000	0.000	0.000	0.000
56	A	68	ARG	1	0.808	0.891	18.557	0.439	0.439	0.000	0.000	0.000	0.000
57	A	69	PHE	0	0.006	-0.016	18.616	0.049	0.049	0.000	0.000	0.000	0.000
58	A	70	THR	0	0.057	0.014	22.943	-0.021	-0.021	0.000	0.000	0.000	0.000
59	A	71	SER	0	-0.002	0.022	26.539	0.011	0.011	0.000	0.000	0.000	0.000
60	A	72	LEU	0	-0.009	-0.014	28.602	0.006	0.006	0.000	0.000	0.000	0.000
61	A	73	ASP	-1	-0.862	-0.904	31.697	-0.271	-0.271	0.000	0.000	0.000	0.000
62	A	74	ARG	1	0.830	0.900	30.411	0.303	0.303	0.000	0.000	0.000	0.000
63	A	75	PRO	0	-0.011	-0.012	33.058	0.001	0.001	0.000	0.000	0.000	0.000
64	A	76	ASN	0	0.057	0.036	30.278	-0.017	-0.017	0.000	0.000	0.000	0.000
65	A	77	MET	0	0.019	-0.001	29.063	0.012	0.012	0.000	0.000	0.000	0.000
66	A	78	ILE	0	-0.033	-0.017	30.628	0.020	0.020	0.000	0.000	0.000	0.000
67	A	79	THR	0	-0.005	-0.024	34.004	0.012	0.012	0.000	0.000	0.000	0.000
68	A	80	HIS	0	0.019	0.038	35.450	0.009	0.009	0.000	0.000	0.000	0.000
69	A	81	THR	0	0.021	0.016	33.466	0.007	0.007	0.000	0.000	0.000	0.000
70	A	82	PHE	0	-0.004	-0.018	31.849	0.010	0.010	0.000	0.000	0.000	0.000
71	A	83	GLN	0	0.014	0.016	37.085	0.019	0.019	0.000	0.000	0.000	0.000
72	A	84	HIS	0	0.033	0.001	39.171	0.007	0.007	0.000	0.000	0.000	0.000
73	A	85	CYS	0	-0.071	-0.022	38.514	0.009	0.009	0.000	0.000	0.000	0.000
74	A	86	PHE	0	-0.007	-0.025	35.613	0.005	0.005	0.000	0.000	0.000	0.000
75	A	87	SER	0	0.052	0.039	39.618	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	88	ASP	-1	-0.867	-0.902	42.020	-0.142	-0.142	0.000	0.000	0.000	0.000
77	A	89	VAL	0	-0.063	-0.032	37.228	0.006	0.006	0.000	0.000	0.000	0.000
78	A	90	THR	0	-0.015	-0.012	39.347	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	91	LEU	0	0.002	0.007	34.220	0.001	0.001	0.000	0.000	0.000	0.000
80	A	92	PRO	0	-0.025	-0.017	33.767	0.008	0.008	0.000	0.000	0.000	0.000
81	A	93	ALA	0	-0.001	0.000	34.962	-0.011	-0.011	0.000	0.000	0.000	0.000
82	A	94	TYR	0	-0.049	-0.025	27.315	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	95	GLY	0	0.018	-0.001	29.242	0.013	0.013	0.000	0.000	0.000	0.000
84	A	96	THR	0	-0.037	-0.022	24.304	-0.022	-0.022	0.000	0.000	0.000	0.000
85	A	97	GLU	-1	-0.762	-0.855	27.119	-0.386	-0.386	0.000	0.000	0.000	0.000
86	A	98	SER	0	0.022	0.022	22.388	-0.028	-0.028	0.000	0.000	0.000	0.000
87	A	99	SER	0	-0.036	-0.040	23.652	0.032	0.032	0.000	0.000	0.000	0.000
88	A	100	ARG	1	0.808	0.852	22.746	0.464	0.464	0.000	0.000	0.000	0.000
89	A	101	PHE	0	0.006	0.010	17.711	-0.063	-0.063	0.000	0.000	0.000	0.000
90	A	102	PHE	0	-0.019	0.001	16.559	0.091	0.091	0.000	0.000	0.000	0.000
91	A	103	VAL	0	0.024	-0.006	14.258	-0.101	-0.101	0.000	0.000	0.000	0.000
92	A	104	ASP	-1	-0.788	-0.861	14.158	-0.753	-0.753	0.000	0.000	0.000	0.000
93	A	105	LYS	1	0.956	0.952	14.006	0.313	0.313	0.000	0.000	0.000	0.000
94	A	106	ALA	0	-0.041	0.002	14.740	0.046	0.046	0.000	0.000	0.000	0.000
95	A	107	ARG	1	0.880	0.917	11.367	1.326	1.326	0.000	0.000	0.000	0.000
96	A	108	ALA	0	0.007	0.004	9.938	-0.139	-0.139	0.000	0.000	0.000	0.000
97	A	109	ARG	1	0.846	0.908	9.853	0.319	0.319	0.000	0.000	0.000	0.000
98	A	110	ALA	0	-0.053	-0.027	11.189	0.146	0.146	0.000	0.000	0.000	0.000
99	A	111	LEU	0	-0.022	-0.002	6.171	0.210	0.210	0.000	0.000	0.000	0.000
100	A	112	LEU	0	-0.007	-0.005	5.312	-0.261	-0.261	0.000	0.000	0.000	0.000
101	A	113	GLY	0	0.027	0.036	7.155	0.540	0.540	0.000	0.000	0.000	0.000
102	A	114	GLU	-1	-0.861	-0.951	10.514	-0.361	-0.361	0.000	0.000	0.000	0.000
103	A	115	HIS	0	-0.077	-0.044	13.417	0.071	0.071	0.000	0.000	0.000	0.000
104	A	116	TYR	0	0.051	0.051	5.896	-0.289	-0.289	0.000	0.000	0.000	0.000
105	A	117	PRO	0	-0.002	0.011	10.323	-0.163	-0.163	0.000	0.000	0.000	0.000
106	A	118	ILE	0	0.021	-0.013	9.087	0.012	0.012	0.000	0.000	0.000	0.000
107	A	119	SER	0	-0.001	-0.002	11.629	-0.076	-0.076	0.000	0.000	0.000	0.000
108	A	120	GLN	0	-0.063	-0.046	14.467	-0.045	-0.045	0.000	0.000	0.000	0.000
109	A	121	VAL	0	0.015	0.012	8.982	0.046	0.046	0.000	0.000	0.000	0.000
110	A	122	LEU	0	0.008	0.010	12.287	-0.062	-0.062	0.000	0.000	0.000	0.000
111	A	123	PHE	0	0.001	-0.015	14.413	0.031	0.031	0.000	0.000	0.000	0.000
112	A	124	LEU	0	0.011	0.010	11.880	0.036	0.036	0.000	0.000	0.000	0.000
113	A	125	ALA	0	0.004	0.005	12.382	0.024	0.024	0.000	0.000	0.000	0.000
114	A	126	MET	0	-0.043	-0.012	14.241	0.027	0.027	0.000	0.000	0.000	0.000
115	A	127	VAL	0	0.004	0.013	17.859	0.035	0.035	0.000	0.000	0.000	0.000
116	A	128	ASN	0	-0.041	-0.045	13.702	0.090	0.090	0.000	0.000	0.000	0.000
117	A	129	TRP	0	0.006	0.003	15.740	0.081	0.081	0.000	0.000	0.000	0.000
118	A	130	ALA	0	0.016	0.009	17.155	0.037	0.037	0.000	0.000	0.000	0.000
119	A	131	GLN	0	-0.025	-0.017	19.369	0.028	0.028	0.000	0.000	0.000	0.000
120	A	132	ASN	0	-0.055	-0.028	16.738	0.037	0.037	0.000	0.000	0.000	0.000
121	A	133	ASN	0	-0.075	-0.033	18.102	0.015	0.015	0.000	0.000	0.000	0.000
122	A	134	ALA	0	-0.001	0.016	21.693	0.021	0.021	0.000	0.000	0.000	0.000
123	A	135	TYR	0	0.015	0.014	23.335	0.020	0.020	0.000	0.000	0.000	0.000
124	A	136	GLY	0	0.031	0.009	24.482	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	137	ASN	0	-0.092	-0.057	26.218	0.013	0.013	0.000	0.000	0.000	0.000
126	A	138	ILE	0	0.031	0.035	21.674	-0.013	-0.013	0.000	0.000	0.000	0.000
127	A	139	TYR	0	0.036	0.011	26.160	0.027	0.027	0.000	0.000	0.000	0.000
128	A	140	THR	0	-0.025	-0.026	26.200	-0.029	-0.029	0.000	0.000	0.000	0.000
129	A	141	ILE	0	0.017	0.021	28.333	0.033	0.033	0.000	0.000	0.000	0.000
130	A	142	VAL	0	-0.016	0.005	26.436	-0.026	-0.026	0.000	0.000	0.000	0.000
131	A	143	SER	0	0.094	0.032	28.681	0.025	0.025	0.000	0.000	0.000	0.000
132	A	144	ARG	1	0.928	0.956	29.706	0.144	0.144	0.000	0.000	0.000	0.000
133	A	145	ALA	0	-0.033	-0.024	27.738	0.011	0.011	0.000	0.000	0.000	0.000
134	A	146	MET	0	0.068	0.035	21.576	0.016	0.016	0.000	0.000	0.000	0.000
135	A	147	LEU	0	0.044	0.036	25.715	0.000	0.000	0.000	0.000	0.000	0.000
136	A	148	LYS	1	0.913	0.964	27.636	0.168	0.168	0.000	0.000	0.000	0.000
137	A	149	ILE	0	-0.017	-0.005	21.102	0.024	0.024	0.000	0.000	0.000	0.000
138	A	150	LEU	0	0.080	0.036	22.414	0.013	0.013	0.000	0.000	0.000	0.000
139	A	151	THR	0	-0.030	-0.003	24.345	0.019	0.019	0.000	0.000	0.000	0.000
140	A	152	ARG	1	0.878	0.924	24.364	0.128	0.128	0.000	0.000	0.000	0.000
141	A	153	SER	0	-0.037	-0.013	20.497	0.023	0.023	0.000	0.000	0.000	0.000
142	A	154	GLY	0	0.012	0.011	21.487	0.018	0.018	0.000	0.000	0.000	0.000
143	A	155	TRP	0	0.013	0.011	21.281	0.005	0.005	0.000	0.000	0.000	0.000
144	A	156	GLN	0	-0.028	-0.003	23.956	0.006	0.006	0.000	0.000	0.000	0.000
145	A	157	ILE	0	-0.043	-0.024	25.326	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	158	LYS	1	0.951	0.980	27.970	0.158	0.158	0.000	0.000	0.000	0.000
147	A	159	VAL	0	-0.012	-0.015	31.636	-0.017	-0.017	0.000	0.000	0.000	0.000
148	A	160	ILE	0	-0.067	-0.025	33.512	0.015	0.015	0.000	0.000	0.000	0.000
149	A	161	LYS	1	0.835	0.879	35.867	0.161	0.161	0.000	0.000	0.000	0.000
150	A	162	GLU	-1	-0.797	-0.845	36.257	-0.152	-0.152	0.000	0.000	0.000	0.000
151	A	163	ALA	0	0.000	-0.002	37.543	0.008	0.008	0.000	0.000	0.000	0.000
152	A	164	PHE	0	-0.003	-0.015	38.265	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	165	LEU	0	0.024	0.026	35.254	0.001	0.001	0.000	0.000	0.000	0.000
154	A	166	THR	0	0.015	-0.007	39.036	0.004	0.004	0.000	0.000	0.000	0.000
155	A	167	GLU	-1	-0.866	-0.937	41.322	-0.121	-0.121	0.000	0.000	0.000	0.000
156	A	168	LYS	1	0.774	0.882	36.129	0.184	0.184	0.000	0.000	0.000	0.000
157	A	169	GLU	-1	-0.869	-0.914	35.737	-0.199	-0.199	0.000	0.000	0.000	0.000
158	A	170	ARG	1	0.845	0.918	36.758	0.131	0.131	0.000	0.000	0.000	0.000
159	A	171	ILE	0	-0.027	-0.026	33.355	-0.013	-0.013	0.000	0.000	0.000	0.000
160	A	172	TYR	0	-0.064	-0.072	31.821	0.019	0.019	0.000	0.000	0.000	0.000
161	A	173	LEU	0	0.063	0.054	31.859	-0.020	-0.020	0.000	0.000	0.000	0.000
162	A	174	LEU	0	-0.043	-0.026	27.873	0.021	0.021	0.000	0.000	0.000	0.000
163	A	175	THR	0	0.018	0.008	29.343	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	176	LEU	0	-0.016	-0.018	23.527	0.022	0.022	0.000	0.000	0.000	0.000
165	A	177	PRO	0	-0.017	0.005	25.750	-0.021	-0.021	0.000	0.000	0.000	0.000
166	A	178	ALA	0	0.046	0.011	22.471	-0.019	-0.019	0.000	0.000	0.000	0.000
167	A	179	GLY	0	0.030	0.019	23.674	0.003	0.003	0.000	0.000	0.000	0.000
168	A	180	GLN	0	0.001	-0.023	20.585	-0.045	-0.045	0.000	0.000	0.000	0.000
169	A	181	ASP	-1	-0.913	-0.959	22.343	-0.015	-0.015	0.000	0.000	0.000	0.000
170	A	182	ASP	-1	-0.805	-0.911	22.513	-0.135	-0.135	0.000	0.000	0.000	0.000
171	A	183	LYS	1	0.865	0.954	16.423	0.206	0.206	0.000	0.000	0.000	0.000
172	A	184	GLN	0	-0.017	-0.007	18.072	0.033	0.033	0.000	0.000	0.000	0.000
173	A	185	GLN	0	-0.031	-0.011	19.471	0.027	0.027	0.000	0.000	0.000	0.000
174	A	186	LEU	0	-0.003	-0.014	16.938	0.031	0.031	0.000	0.000	0.000	0.000
175	A	187	GLY	0	0.054	0.026	14.514	-0.008	-0.008	0.000	0.000	0.000	0.000
176	A	188	GLY	0	0.016	0.003	14.747	0.092	0.092	0.000	0.000	0.000	0.000
177	A	189	ASP	-1	-0.804	-0.854	16.967	0.024	0.024	0.000	0.000	0.000	0.000
178	A	190	VAL	0	0.026	0.007	10.712	0.036	0.036	0.000	0.000	0.000	0.000
179	A	191	VAL	0	0.008	0.006	12.229	0.111	0.111	0.000	0.000	0.000	0.000
180	A	192	SER	0	-0.078	-0.052	13.357	0.103	0.103	0.000	0.000	0.000	0.000
181	A	193	ARG	1	0.795	0.871	13.934	0.029	0.029	0.000	0.000	0.000	0.000
182	A	194	THR	0	-0.037	-0.035	8.926	0.049	0.049	0.000	0.000	0.000	0.000
183	A	195	GLY	0	-0.006	0.012	10.348	0.237	0.237	0.000	0.000	0.000	0.000
184	A	196	CYS	0	-0.065	-0.002	7.831	0.156	0.156	0.000	0.000	0.000	0.000
185	A	197	PRO	0	0.055	0.010	8.008	-0.305	-0.305	0.000	0.000	0.000	0.000
186	A	198	PRO	0	0.024	0.002	10.812	-0.087	-0.087	0.000	0.000	0.000	0.000
187	A	199	VAL	0	0.027	0.017	11.109	-0.125	-0.125	0.000	0.000	0.000	0.000
188	A	200	ALA	0	-0.001	0.017	7.364	-0.170	-0.170	0.000	0.000	0.000	0.000
189	A	201	VAL	0	0.028	0.023	9.219	-0.305	-0.305	0.000	0.000	0.000	0.000
190	A	202	THR	0	-0.083	-0.060	11.699	-0.158	-0.158	0.000	0.000	0.000	0.000
191	A	203	THR	0	-0.025	-0.022	9.922	0.048	0.048	0.000	0.000	0.000	0.000
192	A	204	TRP	0	0.009	0.000	11.872	-0.096	-0.096	0.000	0.000	0.000	0.000
193	A	205	PRO	0	0.016	0.008	8.163	0.113	0.113	0.000	0.000	0.000	0.000
194	A	206	LEU	0	-0.062	-0.006	8.255	0.385	0.385	0.000	0.000	0.000	0.000
195	A	207	THR	0	0.014	-0.008	2.666	-0.643	-0.244	2.059	-0.609	-1.849	0.001
196	A	208	LEU	0	-0.041	-0.020	4.141	1.769	2.167	0.000	-0.069	-0.328	0.000
197	A	209	PRO	0	0.014	-0.009	2.709	-3.131	-0.881	1.112	-1.479	-1.884	-0.015
198	A	210	VAL	0	0.005	0.017	2.267	-3.449	-2.533	2.163	-1.257	-1.822	-0.003

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