FMO DATABASE

FMODB ID: 668ZZ

Calculation Name: 1KUU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1KUU

Chain ID: A

ChEMBL ID:

UniProt ID: O27099

Base Structure: X-ray

Registration Date: 2023-06-19

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	202
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2279819.60138
FMO2-HF: Nuclear repulsion	2202944.153564
FMO2-HF: Total energy	-76875.447816
FMO2-MP2: Total energy	-77099.797853

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.
-9.501	-3.165	4.544	-3.327	-7.554	-0.018

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 : 0.034 / q_NPA : 0.008

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	LEU	0	0.082	0.042	3.780	-1.021	0.729	-0.009	-0.622	-1.119	0.002
4	A	4	GLY	0	-0.030	-0.001	5.880	0.442	0.442	0.000	0.000	0.000	0.000
5	A	5	ARG	1	0.845	0.926	9.143	-0.011	-0.011	0.000	0.000	0.000	0.000
6	A	6	ILE	0	0.009	0.010	7.541	-0.017	-0.017	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.023	-0.005	11.478	0.063	0.063	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.036	0.010	13.637	-0.038	-0.038	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.028	-0.008	15.531	0.042	0.042	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.055	0.023	18.445	-0.007	-0.007	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.858	0.919	20.629	0.185	0.185	0.000	0.000	0.000	0.000
12	A	12	ASN	0	0.000	0.009	19.685	-0.017	-0.017	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.020	-0.012	22.827	0.012	0.012	0.000	0.000	0.000	0.000
14	A	14	ASN	0	-0.041	-0.043	23.499	0.029	0.029	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.096	0.053	25.347	0.010	0.010	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.032	0.006	23.943	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	17	PHE	0	-0.025	-0.019	16.982	0.002	0.002	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.019	0.008	20.001	0.002	0.002	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.013	0.001	16.035	0.003	0.003	0.000	0.000	0.000	0.000
20	A	20	TYR	0	0.022	-0.016	15.744	-0.025	-0.025	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.855	0.912	6.826	1.822	1.822	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.008	0.008	12.771	-0.015	-0.015	0.000	0.000	0.000	0.000
23	A	23	SER	0	0.056	0.024	8.634	-0.146	-0.146	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.089	-0.053	10.635	0.163	0.163	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.955	0.981	5.874	-1.868	-1.868	0.000	0.000	0.000	0.000
26	A	26	SER	0	0.012	0.001	12.349	0.009	0.009	0.000	0.000	0.000	0.000
27	A	27	PHE	0	0.001	0.010	15.795	0.003	0.003	0.000	0.000	0.000	0.000
28	A	28	PRO	0	0.033	0.003	15.110	-0.044	-0.044	0.000	0.000	0.000	0.000
29	A	29	ASN	0	-0.027	0.004	16.811	-0.042	-0.042	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.852	0.918	16.073	0.199	0.199	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.011	-0.024	19.652	-0.019	-0.019	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.010	-0.014	19.777	0.015	0.015	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.004	0.010	22.440	0.004	0.004	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.006	-0.009	26.212	0.001	0.001	0.000	0.000	0.000	0.000
35	A	35	GLN	0	-0.064	-0.039	27.576	0.014	0.014	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.843	-0.927	30.627	-0.126	-0.126	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.940	-0.958	30.597	-0.121	-0.121	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.843	0.894	27.993	0.131	0.131	0.000	0.000	0.000	0.000
39	A	39	VAL	0	0.002	0.010	23.170	0.000	0.000	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.013	0.004	24.349	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	41	VAL	0	-0.001	0.007	19.205	-0.017	-0.017	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.010	-0.025	22.320	0.025	0.025	0.000	0.000	0.000	0.000
43	A	43	PRO	0	-0.003	-0.009	23.221	-0.016	-0.016	0.000	0.000	0.000	0.000
44	A	44	VAL	0	0.005	0.022	22.259	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.932	-0.968	25.082	-0.090	-0.090	0.000	0.000	0.000	0.000
46	A	46	GLY	0	-0.015	-0.011	28.231	0.003	0.003	0.000	0.000	0.000	0.000
47	A	47	HIS	0	-0.027	-0.023	24.850	0.019	0.019	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.815	-0.908	26.540	-0.066	-0.066	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.923	0.945	28.831	0.020	0.020	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.806	-0.897	23.649	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	51	VAL	0	0.010	-0.003	25.002	0.007	0.007	0.000	0.000	0.000	0.000
52	A	52	PHE	0	-0.053	-0.020	26.393	0.003	0.003	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.774	0.890	24.114	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	54	ASN	0	0.025	0.008	18.993	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	PRO	0	0.025	0.010	23.340	-0.015	-0.015	0.000	0.000	0.000	0.000
56	A	56	TYR	0	0.022	0.022	19.769	-0.010	-0.010	0.000	0.000	0.000	0.000
57	A	57	ILE	0	-0.076	-0.028	19.136	-0.029	-0.029	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.014	0.008	20.838	-0.023	-0.023	0.000	0.000	0.000	0.000
59	A	59	TYR	0	0.002	0.022	17.540	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	60	ASN	0	0.030	0.015	23.590	-0.020	-0.020	0.000	0.000	0.000	0.000
61	A	61	CYS	0	-0.062	-0.003	19.695	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	62	ILE	0	0.048	0.011	20.660	-0.018	-0.018	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.779	0.878	23.870	0.132	0.132	0.000	0.000	0.000	0.000
64	A	64	ILE	0	-0.022	-0.004	26.615	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	65	VAL	0	0.001	-0.001	29.705	0.011	0.011	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.046	0.027	32.505	0.001	0.001	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.812	-0.919	33.076	-0.129	-0.129	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.039	-0.027	28.563	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	69	ALA	0	-0.020	0.019	25.316	0.002	0.002	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.013	-0.026	24.470	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	71	VAL	0	0.019	0.010	18.694	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	72	SER	0	-0.018	-0.048	18.992	0.013	0.013	0.000	0.000	0.000	0.000
73	A	73	ASN	0	0.030	0.019	15.922	-0.014	-0.014	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.034	0.006	17.899	0.021	0.021	0.000	0.000	0.000	0.000
75	A	75	SER	0	0.041	0.015	21.248	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	76	HIS	0	-0.016	0.004	19.881	0.027	0.027	0.000	0.000	0.000	0.000
77	A	77	THR	0	0.015	0.008	22.947	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.794	-0.873	24.897	-0.121	-0.121	0.000	0.000	0.000	0.000
79	A	79	THR	0	-0.028	-0.004	27.805	0.004	0.004	0.000	0.000	0.000	0.000
80	A	80	ILE	0	-0.008	-0.003	24.140	0.006	0.006	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.006	0.005	28.227	0.003	0.003	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.805	-0.903	29.716	-0.085	-0.085	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.910	0.953	31.556	0.064	0.064	0.000	0.000	0.000	0.000
84	A	84	VAL	0	0.010	0.017	29.724	0.004	0.004	0.000	0.000	0.000	0.000
85	A	85	ALA	0	-0.015	0.001	32.915	0.003	0.003	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.082	-0.046	35.503	0.006	0.006	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.000	0.008	36.359	0.006	0.006	0.000	0.000	0.000	0.000
88	A	88	MET	0	-0.107	-0.032	32.752	0.002	0.002	0.000	0.000	0.000	0.000
89	A	89	ASN	0	-0.002	-0.017	31.985	-0.011	-0.011	0.000	0.000	0.000	0.000
90	A	90	LEU	0	0.089	0.026	27.524	0.002	0.002	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.874	0.934	27.361	0.063	0.063	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.776	-0.873	27.946	-0.058	-0.058	0.000	0.000	0.000	0.000
93	A	93	ALA	0	-0.005	0.013	29.199	0.005	0.005	0.000	0.000	0.000	0.000
94	A	94	ILE	0	0.025	0.012	23.014	0.002	0.002	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.008	0.003	25.681	0.005	0.005	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.023	-0.019	26.977	0.008	0.008	0.000	0.000	0.000	0.000
97	A	97	SER	0	-0.019	-0.025	26.462	0.008	0.008	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.021	-0.006	20.941	0.006	0.006	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.004	0.008	24.436	0.011	0.011	0.000	0.000	0.000	0.000
100	A	100	ALA	0	-0.056	-0.023	26.654	0.009	0.009	0.000	0.000	0.000	0.000
101	A	101	MET	0	-0.080	-0.038	24.647	0.002	0.002	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.817	-0.895	22.930	0.026	0.026	0.000	0.000	0.000	0.000
103	A	103	TYR	0	-0.024	-0.015	18.387	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.880	-0.945	18.182	-0.073	-0.073	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.814	0.898	19.342	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.830	-0.895	16.277	0.086	0.086	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.962	-0.987	16.531	0.239	0.239	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.071	-0.038	11.253	0.049	0.049	0.000	0.000	0.000	0.000
109	A	109	ASN	0	-0.038	0.003	14.572	-0.018	-0.018	0.000	0.000	0.000	0.000
110	A	110	THR	0	-0.028	-0.040	13.649	-0.011	-0.011	0.000	0.000	0.000	0.000
111	A	111	PRO	0	0.041	0.028	13.024	-0.021	-0.021	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.805	0.922	15.888	0.039	0.039	0.000	0.000	0.000	0.000
113	A	113	ILE	0	-0.011	-0.014	13.270	0.012	0.012	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.010	-0.019	17.459	0.000	0.000	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.019	0.015	19.295	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	116	ALA	0	-0.014	0.003	21.205	0.004	0.004	0.000	0.000	0.000	0.000
117	A	117	ILE	0	0.006	0.000	23.228	0.001	0.001	0.000	0.000	0.000	0.000
118	A	118	ASN	0	0.026	0.022	26.193	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	119	GLY	0	0.033	0.023	28.953	-0.009	-0.009	0.000	0.000	0.000	0.000
120	A	120	SER	0	-0.001	-0.003	30.953	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.918	-0.933	28.321	-0.103	-0.103	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.058	0.018	23.501	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	123	PHE	0	-0.049	-0.013	23.725	0.013	0.013	0.000	0.000	0.000	0.000
124	A	124	ILE	0	0.052	0.022	16.099	-0.015	-0.015	0.000	0.000	0.000	0.000
125	A	125	GLY	0	-0.030	-0.020	19.765	0.026	0.026	0.000	0.000	0.000	0.000
126	A	126	ILE	0	-0.001	0.003	13.997	-0.031	-0.031	0.000	0.000	0.000	0.000
127	A	127	VAL	0	-0.039	-0.001	18.323	0.018	0.018	0.000	0.000	0.000	0.000
128	A	128	THR	0	-0.010	-0.030	15.193	-0.014	-0.014	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.021	0.005	17.829	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.908	-0.950	16.799	0.135	0.135	0.000	0.000	0.000	0.000
131	A	131	GLY	0	-0.018	-0.004	19.886	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.028	-0.005	20.578	-0.010	-0.010	0.000	0.000	0.000	0.000
133	A	133	MET	0	-0.022	0.002	18.798	0.008	0.008	0.000	0.000	0.000	0.000
134	A	134	VAL	0	0.010	-0.002	20.737	-0.020	-0.020	0.000	0.000	0.000	0.000
135	A	135	SER	0	-0.010	-0.011	20.862	0.015	0.015	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.816	0.872	22.763	0.095	0.095	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.022	-0.008	19.917	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	138	PRO	0	-0.016	-0.005	19.656	0.015	0.015	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.966	-0.994	22.131	-0.149	-0.149	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.986	-0.981	20.732	-0.163	-0.163	0.000	0.000	0.000	0.000
141	A	141	THR	0	-0.006	-0.013	16.641	-0.021	-0.021	0.000	0.000	0.000	0.000
142	A	142	PRO	0	-0.042	-0.005	16.303	0.012	0.012	0.000	0.000	0.000	0.000
143	A	143	VAL	0	-0.005	-0.006	14.554	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	144	TYR	0	-0.005	-0.007	7.208	-0.103	-0.103	0.000	0.000	0.000	0.000
145	A	145	ILE	0	0.002	0.010	11.575	0.054	0.054	0.000	0.000	0.000	0.000
146	A	146	SER	0	-0.008	-0.027	7.909	-0.089	-0.089	0.000	0.000	0.000	0.000
147	A	147	THR	0	-0.008	0.005	10.216	0.075	0.075	0.000	0.000	0.000	0.000
148	A	148	TYR	0	-0.033	-0.040	6.611	0.165	0.165	0.000	0.000	0.000	0.000
149	A	149	GLU	-1	-0.889	-0.947	2.918	-0.266	0.281	0.043	-0.174	-0.415	-0.002
150	A	150	GLN	0	-0.037	-0.008	6.365	0.226	0.226	0.000	0.000	0.000	0.000
151	A	151	THR	0	-0.010	-0.012	8.641	-0.054	-0.054	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.911	-0.958	11.671	0.060	0.060	0.000	0.000	0.000	0.000
153	A	153	PRO	0	-0.030	-0.010	12.692	-0.066	-0.066	0.000	0.000	0.000	0.000
154	A	154	ALA	0	0.016	0.021	10.675	0.049	0.049	0.000	0.000	0.000	0.000
155	A	155	ALA	0	0.010	-0.002	12.630	-0.055	-0.055	0.000	0.000	0.000	0.000
156	A	156	THR	0	-0.015	-0.025	11.071	-0.137	-0.137	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.864	-0.919	12.894	-0.328	-0.328	0.000	0.000	0.000	0.000
158	A	158	PHE	0	-0.024	-0.015	13.468	-0.053	-0.053	0.000	0.000	0.000	0.000
159	A	159	LYS	1	0.828	0.932	15.655	0.466	0.466	0.000	0.000	0.000	0.000
160	A	160	ALA	0	0.022	-0.001	17.759	-0.033	-0.033	0.000	0.000	0.000	0.000
161	A	161	GLY	0	-0.021	-0.007	20.418	0.020	0.020	0.000	0.000	0.000	0.000
162	A	162	SER	0	0.004	-0.016	23.102	0.019	0.019	0.000	0.000	0.000	0.000
163	A	163	PRO	0	0.024	0.017	22.379	-0.033	-0.033	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.865	-0.954	21.164	-0.301	-0.301	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.854	-0.893	20.006	-0.364	-0.364	0.000	0.000	0.000	0.000
166	A	166	ALA	0	-0.010	-0.006	17.960	-0.063	-0.063	0.000	0.000	0.000	0.000
167	A	167	ALA	0	0.006	-0.002	16.431	-0.072	-0.072	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.789	-0.879	15.571	-0.610	-0.610	0.000	0.000	0.000	0.000
169	A	169	PHE	0	0.028	0.011	12.032	-0.110	-0.110	0.000	0.000	0.000	0.000
170	A	170	ILE	0	-0.026	0.003	11.572	-0.136	-0.136	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.059	-0.033	10.715	-0.189	-0.189	0.000	0.000	0.000	0.000
172	A	172	LYS	1	0.765	0.843	10.353	0.434	0.434	0.000	0.000	0.000	0.000
173	A	173	GLY	0	-0.013	0.010	10.551	-0.064	-0.064	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.027	0.001	9.851	-0.164	-0.164	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.866	-0.945	5.895	-1.245	-1.245	0.000	0.000	0.000	0.000
176	A	176	PHE	0	0.006	-0.005	5.038	-0.991	-0.911	-0.001	0.000	-0.079	0.000
177	A	177	ALA	0	-0.036	0.002	6.517	-0.246	-0.246	0.000	0.000	0.000	0.000
178	A	178	ALA	0	-0.049	-0.027	2.169	0.143	-0.503	2.594	-0.606	-1.343	-0.001
179	A	179	PHE	0	0.019	0.031	2.444	-6.174	-2.534	1.509	-1.653	-3.496	-0.017
180	A	180	THR	0	0.031	0.005	2.713	1.278	2.183	0.409	-0.266	-1.049	0.000
181	A	181	HIS	0	-0.033	-0.022	5.028	0.074	0.134	-0.001	-0.006	-0.053	0.000
182	A	182	PRO	0	0.080	0.042	8.321	0.094	0.094	0.000	0.000	0.000	0.000
183	A	183	VAL	0	-0.070	-0.027	10.556	0.131	0.131	0.000	0.000	0.000	0.000
184	A	184	THR	0	-0.003	-0.010	14.129	0.032	0.032	0.000	0.000	0.000	0.000
185	A	185	ALA	0	-0.011	-0.003	14.902	-0.069	-0.069	0.000	0.000	0.000	0.000
186	A	186	ALA	0	0.020	0.006	16.882	0.057	0.057	0.000	0.000	0.000	0.000
187	A	187	ALA	0	-0.035	-0.016	18.564	-0.047	-0.047	0.000	0.000	0.000	0.000
188	A	188	ALA	0	0.023	0.015	20.807	0.031	0.031	0.000	0.000	0.000	0.000
189	A	189	PHE	0	-0.018	-0.019	21.992	-0.021	-0.021	0.000	0.000	0.000	0.000
190	A	190	ASN	0	0.041	0.009	25.029	0.021	0.021	0.000	0.000	0.000	0.000
191	A	191	ASP	-1	-0.860	-0.934	27.870	-0.184	-0.184	0.000	0.000	0.000	0.000
192	A	192	GLY	0	-0.035	-0.015	29.447	0.008	0.008	0.000	0.000	0.000	0.000
193	A	193	GLU	-1	-1.000	-0.991	32.120	-0.116	-0.116	0.000	0.000	0.000	0.000
194	A	194	GLY	0	-0.020	-0.007	32.397	0.007	0.007	0.000	0.000	0.000	0.000
195	A	195	TRP	0	-0.101	-0.051	24.886	-0.019	-0.019	0.000	0.000	0.000	0.000
196	A	196	ASN	0	0.016	0.023	28.059	0.015	0.015	0.000	0.000	0.000	0.000
197	A	197	LEU	0	-0.016	-0.016	25.340	-0.020	-0.020	0.000	0.000	0.000	0.000
198	A	198	ALA	0	0.019	0.009	23.231	0.010	0.010	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.018	-0.009	21.085	-0.017	-0.017	0.000	0.000	0.000	0.000
200	A	200	ARG	1	0.871	0.918	18.063	0.381	0.381	0.000	0.000	0.000	0.000
201	A	201	GLU	-1	-0.764	-0.840	18.350	-0.345	-0.345	0.000	0.000	0.000	0.000
202	A	202	MET	0	0.008	0.017	11.797	0.000	0.000	0.000	0.000	0.000	0.000

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