FMO DATABASE

FMODB ID: 7J84K

Calculation Name: 1KUU-A-Xray315

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: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	202
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2278182.325165
FMO2-HF: Nuclear repulsion	2201308.682688
FMO2-HF: Total energy	-76873.642477
FMO2-MP2: Total energy	-77098.03561

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.
-2.869	-1.426	13.129	-4.513	-10.058	-0.023

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 : 0.035 / q_NPA : 0.015

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	0.066	0.027	3.301	-0.193	1.633	0.010	-0.661	-1.175	0.003
4	A	4	GLY	0	-0.020	0.002	5.861	-0.012	-0.012	0.000	0.000	0.000	0.000
5	A	5	ARG	1	0.864	0.926	9.143	-0.564	-0.564	0.000	0.000	0.000	0.000
6	A	6	ILE	0	0.008	0.010	7.453	0.104	0.104	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.019	-0.002	11.453	-0.039	-0.039	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.036	0.010	13.385	0.010	0.010	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.029	-0.010	15.228	0.013	0.013	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.037	0.018	18.231	0.007	0.007	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.873	0.931	20.396	0.065	0.065	0.000	0.000	0.000	0.000
12	A	12	ASN	0	-0.004	0.017	19.214	-0.007	-0.007	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.026	-0.023	22.556	0.011	0.011	0.000	0.000	0.000	0.000
14	A	14	ASN	0	-0.056	-0.033	22.890	0.022	0.022	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.089	0.049	25.051	0.007	0.007	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.030	0.005	23.656	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	17	PHE	0	-0.024	-0.020	16.787	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.014	0.006	19.695	0.017	0.017	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.004	0.005	15.677	-0.017	-0.017	0.000	0.000	0.000	0.000
20	A	20	TYR	0	0.020	-0.023	15.467	0.033	0.033	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.848	0.905	6.633	1.696	1.696	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.024	0.003	12.741	0.078	0.078	0.000	0.000	0.000	0.000
23	A	23	SER	0	0.052	0.032	8.494	-0.258	-0.258	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.090	-0.059	10.554	0.266	0.266	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.968	0.989	6.029	-1.453	-1.453	0.000	0.000	0.000	0.000
26	A	26	SER	0	0.013	-0.004	12.375	-0.011	-0.011	0.000	0.000	0.000	0.000
27	A	27	PHE	0	-0.026	-0.010	15.762	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	28	PRO	0	0.034	0.001	15.111	-0.017	-0.017	0.000	0.000	0.000	0.000
29	A	29	ASN	0	0.006	0.025	16.681	-0.058	-0.058	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.842	0.913	15.772	0.074	0.074	0.000	0.000	0.000	0.000
31	A	31	THR	0	0.004	-0.030	19.492	-0.029	-0.029	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.015	-0.010	19.327	0.032	0.032	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.027	0.000	22.315	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	34	ILE	0	0.041	0.006	25.922	0.010	0.010	0.000	0.000	0.000	0.000
35	A	35	GLN	0	-0.047	-0.034	27.145	0.014	0.014	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.883	-0.956	30.225	-0.072	-0.072	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.956	-0.966	30.264	-0.048	-0.048	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.885	0.917	27.770	0.061	0.061	0.000	0.000	0.000	0.000
39	A	39	VAL	0	-0.010	0.015	22.622	-0.009	-0.009	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.016	-0.002	24.319	0.011	0.011	0.000	0.000	0.000	0.000
41	A	41	VAL	0	-0.006	0.010	19.259	-0.025	-0.025	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.019	-0.032	22.282	0.030	0.030	0.000	0.000	0.000	0.000
43	A	43	PRO	0	-0.017	-0.020	23.062	-0.019	-0.019	0.000	0.000	0.000	0.000
44	A	44	VAL	0	0.029	0.038	22.017	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.939	-0.969	24.910	-0.097	-0.097	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.016	0.017	28.051	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	47	HIS	0	-0.027	-0.026	24.813	0.004	0.004	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.863	-0.935	26.520	-0.037	-0.037	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.915	0.938	28.801	0.009	0.009	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.904	-0.961	23.687	0.004	0.004	0.000	0.000	0.000	0.000
51	A	51	VAL	0	0.030	0.007	25.030	0.017	0.017	0.000	0.000	0.000	0.000
52	A	52	PHE	0	-0.054	-0.016	26.393	0.010	0.010	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.867	0.956	24.303	-0.043	-0.043	0.000	0.000	0.000	0.000
54	A	54	ASN	0	0.011	-0.010	19.522	0.017	0.017	0.000	0.000	0.000	0.000
55	A	55	PRO	0	0.034	0.015	23.605	-0.017	-0.017	0.000	0.000	0.000	0.000
56	A	56	TYR	0	0.047	0.037	20.061	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	57	ILE	0	-0.104	-0.041	18.832	-0.012	-0.012	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.026	0.010	20.838	-0.030	-0.030	0.000	0.000	0.000	0.000
59	A	59	TYR	0	-0.007	0.018	17.699	0.005	0.005	0.000	0.000	0.000	0.000
60	A	60	ASN	0	0.076	0.054	23.562	-0.033	-0.033	0.000	0.000	0.000	0.000
61	A	61	CYS	0	-0.058	-0.002	19.647	0.006	0.006	0.000	0.000	0.000	0.000
62	A	62	ILE	0	0.053	0.014	20.363	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.815	0.912	23.830	0.022	0.022	0.000	0.000	0.000	0.000
64	A	64	ILE	0	-0.021	0.004	26.586	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	65	VAL	0	-0.003	-0.005	29.459	0.006	0.006	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.045	0.021	32.433	0.003	0.003	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.860	-0.943	32.725	-0.042	-0.042	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.036	-0.028	28.327	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	69	ALA	0	-0.005	0.018	24.761	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.031	-0.031	24.403	0.008	0.008	0.000	0.000	0.000	0.000
71	A	71	VAL	0	0.019	0.010	18.721	-0.013	-0.013	0.000	0.000	0.000	0.000
72	A	72	SER	0	-0.033	-0.064	18.954	0.034	0.034	0.000	0.000	0.000	0.000
73	A	73	ASN	0	0.044	0.015	15.871	-0.042	-0.042	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.040	0.011	17.876	0.024	0.024	0.000	0.000	0.000	0.000
75	A	75	SER	0	0.021	0.000	21.244	-0.011	-0.011	0.000	0.000	0.000	0.000
76	A	76	HIS	0	0.003	0.027	19.798	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	77	THR	0	0.025	0.029	22.820	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.815	-0.902	24.875	-0.014	-0.014	0.000	0.000	0.000	0.000
79	A	79	THR	0	-0.027	-0.007	27.761	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	80	ILE	0	-0.011	-0.005	24.140	0.001	0.001	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.001	0.004	28.207	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.841	-0.930	29.694	0.004	0.004	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.899	0.944	31.528	-0.040	-0.040	0.000	0.000	0.000	0.000
84	A	84	VAL	0	0.014	0.023	29.761	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	ALA	0	-0.012	0.001	32.897	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.087	-0.048	35.482	0.000	0.000	0.000	0.000	0.000	0.000
87	A	87	GLY	0	-0.003	0.008	36.349	0.002	0.002	0.000	0.000	0.000	0.000
88	A	88	MET	0	-0.108	-0.029	32.792	0.004	0.004	0.000	0.000	0.000	0.000
89	A	89	ASN	0	-0.006	-0.026	32.215	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	90	LEU	0	0.077	0.019	27.304	0.008	0.008	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.914	0.978	27.355	-0.061	-0.061	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.795	-0.896	27.936	0.071	0.071	0.000	0.000	0.000	0.000
93	A	93	ALA	0	-0.009	0.005	29.110	0.007	0.007	0.000	0.000	0.000	0.000
94	A	94	ILE	0	0.026	0.020	22.988	0.006	0.006	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.008	0.001	25.771	0.015	0.015	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.020	-0.018	27.122	0.011	0.011	0.000	0.000	0.000	0.000
97	A	97	SER	0	-0.024	-0.035	26.501	0.002	0.002	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.024	-0.005	21.169	0.006	0.006	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.007	0.008	24.819	0.015	0.015	0.000	0.000	0.000	0.000
100	A	100	ALA	0	-0.049	-0.019	27.265	0.004	0.004	0.000	0.000	0.000	0.000
101	A	101	MET	0	-0.091	-0.040	25.017	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.846	-0.927	24.042	0.232	0.232	0.000	0.000	0.000	0.000
103	A	103	TYR	0	-0.061	-0.021	19.272	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.942	-0.980	18.560	0.173	0.173	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.854	0.918	20.145	-0.185	-0.185	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.790	-0.831	17.099	0.387	0.387	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.972	-0.997	17.026	0.386	0.386	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.076	-0.042	11.709	0.057	0.057	0.000	0.000	0.000	0.000
109	A	109	ASN	0	-0.026	0.006	15.402	0.021	0.021	0.000	0.000	0.000	0.000
110	A	110	THR	0	-0.057	-0.086	14.320	0.079	0.079	0.000	0.000	0.000	0.000
111	A	111	PRO	0	0.032	0.023	13.893	-0.087	-0.087	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.857	0.950	16.652	-0.183	-0.183	0.000	0.000	0.000	0.000
113	A	113	ILE	0	-0.008	-0.013	13.384	0.009	0.009	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.020	-0.023	17.450	-0.035	-0.035	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.020	0.014	19.322	0.015	0.015	0.000	0.000	0.000	0.000
116	A	116	ALA	0	-0.013	0.006	21.188	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	117	ILE	0	0.019	0.004	23.156	0.006	0.006	0.000	0.000	0.000	0.000
118	A	118	ASN	0	0.058	0.070	25.940	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	119	GLY	0	0.046	0.010	28.701	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	120	SER	0	-0.056	-0.035	30.730	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.924	-0.976	28.169	0.011	0.011	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.035	0.007	23.478	-0.010	-0.010	0.000	0.000	0.000	0.000
123	A	123	PHE	0	-0.063	-0.014	23.697	0.014	0.014	0.000	0.000	0.000	0.000
124	A	124	ILE	0	0.051	0.022	16.047	-0.018	-0.018	0.000	0.000	0.000	0.000
125	A	125	GLY	0	-0.029	-0.019	19.750	0.014	0.014	0.000	0.000	0.000	0.000
126	A	126	ILE	0	-0.001	0.000	14.489	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	127	VAL	0	-0.027	0.007	18.596	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	128	THR	0	0.021	-0.010	16.005	0.009	0.009	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.007	-0.002	18.768	-0.036	-0.036	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.930	-0.961	17.811	0.459	0.459	0.000	0.000	0.000	0.000
131	A	131	GLY	0	-0.027	-0.013	20.636	-0.021	-0.021	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.025	-0.004	21.381	0.005	0.005	0.000	0.000	0.000	0.000
133	A	133	MET	0	-0.016	0.001	18.680	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	134	VAL	0	0.004	-0.002	20.889	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	135	SER	0	-0.016	-0.016	20.865	0.007	0.007	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.883	0.933	22.756	-0.035	-0.035	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.010	-0.001	19.896	0.011	0.011	0.000	0.000	0.000	0.000
138	A	138	PRO	0	-0.030	-0.010	19.517	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.950	-0.993	22.058	-0.053	-0.053	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.989	-0.977	20.662	-0.022	-0.022	0.000	0.000	0.000	0.000
141	A	141	THR	0	-0.012	-0.018	16.571	-0.032	-0.032	0.000	0.000	0.000	0.000
142	A	142	PRO	0	-0.049	-0.010	16.115	0.025	0.025	0.000	0.000	0.000	0.000
143	A	143	VAL	0	0.010	0.002	14.442	0.006	0.006	0.000	0.000	0.000	0.000
144	A	144	TYR	0	-0.006	-0.007	6.574	-0.101	-0.101	0.000	0.000	0.000	0.000
145	A	145	ILE	0	-0.004	0.009	11.574	0.073	0.073	0.000	0.000	0.000	0.000
146	A	146	SER	0	-0.006	-0.022	7.912	-0.197	-0.197	0.000	0.000	0.000	0.000
147	A	147	THR	0	-0.008	0.001	10.543	0.030	0.030	0.000	0.000	0.000	0.000
148	A	148	TYR	0	-0.059	-0.054	7.432	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	149	GLU	-1	-0.899	-0.947	3.766	3.849	4.192	0.010	-0.094	-0.260	0.000
150	A	150	GLN	0	-0.030	-0.005	7.053	-0.210	-0.210	0.000	0.000	0.000	0.000
151	A	151	THR	0	-0.013	-0.013	8.689	-0.210	-0.210	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.912	-0.966	12.029	0.370	0.370	0.000	0.000	0.000	0.000
153	A	153	PRO	0	-0.046	-0.017	12.692	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	154	ALA	0	0.031	0.026	10.752	0.040	0.040	0.000	0.000	0.000	0.000
155	A	155	ALA	0	0.004	-0.004	12.696	-0.076	-0.076	0.000	0.000	0.000	0.000
156	A	156	THR	0	-0.013	-0.019	10.709	-0.067	-0.067	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.912	-0.942	12.765	-0.270	-0.270	0.000	0.000	0.000	0.000
158	A	158	PHE	0	-0.012	-0.016	12.874	-0.069	-0.069	0.000	0.000	0.000	0.000
159	A	159	LYS	1	0.877	0.959	15.341	0.380	0.380	0.000	0.000	0.000	0.000
160	A	160	ALA	0	0.025	-0.002	17.329	-0.034	-0.034	0.000	0.000	0.000	0.000
161	A	161	GLY	0	0.000	0.004	19.989	0.027	0.027	0.000	0.000	0.000	0.000
162	A	162	SER	0	0.013	0.011	22.640	0.015	0.015	0.000	0.000	0.000	0.000
163	A	163	PRO	0	0.021	0.018	22.031	-0.028	-0.028	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.838	-0.949	20.809	-0.254	-0.254	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.902	-0.949	19.675	-0.335	-0.335	0.000	0.000	0.000	0.000
166	A	166	ALA	0	-0.005	-0.005	17.584	-0.062	-0.062	0.000	0.000	0.000	0.000
167	A	167	ALA	0	-0.005	-0.008	16.100	-0.058	-0.058	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.889	-0.968	15.181	-0.654	-0.654	0.000	0.000	0.000	0.000
169	A	169	PHE	0	0.042	0.018	12.090	-0.150	-0.150	0.000	0.000	0.000	0.000
170	A	170	ILE	0	-0.020	0.003	11.282	-0.146	-0.146	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.044	-0.031	10.327	-0.182	-0.182	0.000	0.000	0.000	0.000
172	A	172	LYS	1	0.806	0.895	9.968	0.444	0.444	0.000	0.000	0.000	0.000
173	A	173	GLY	0	-0.020	0.001	10.256	-0.097	-0.097	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.024	-0.002	9.354	-0.166	-0.166	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.869	-0.947	5.694	-1.139	-1.139	0.000	0.000	0.000	0.000
176	A	176	PHE	0	-0.006	-0.014	4.585	-1.141	-1.032	0.000	-0.004	-0.105	0.000
177	A	177	ALA	0	-0.010	0.015	6.131	-0.337	-0.337	0.000	0.000	0.000	0.000
178	A	178	ALA	0	-0.046	-0.022	1.978	2.092	-2.245	8.282	-1.693	-2.252	-0.003
179	A	179	PHE	0	0.010	0.025	2.208	-6.669	-3.984	4.222	-1.952	-4.954	-0.023
180	A	180	THR	0	0.034	0.021	2.539	1.672	2.416	0.605	-0.100	-1.248	0.000
181	A	181	HIS	0	-0.059	-0.035	4.860	0.519	0.592	0.000	-0.009	-0.064	0.000
182	A	182	PRO	0	0.065	0.035	7.891	0.242	0.242	0.000	0.000	0.000	0.000
183	A	183	VAL	0	-0.052	-0.017	10.412	0.105	0.105	0.000	0.000	0.000	0.000
184	A	184	THR	0	0.013	0.002	13.974	0.022	0.022	0.000	0.000	0.000	0.000
185	A	185	ALA	0	-0.003	0.003	14.485	-0.029	-0.029	0.000	0.000	0.000	0.000
186	A	186	ALA	0	0.013	0.001	16.445	0.041	0.041	0.000	0.000	0.000	0.000
187	A	187	ALA	0	-0.030	-0.015	18.187	-0.024	-0.024	0.000	0.000	0.000	0.000
188	A	188	ALA	0	0.019	0.016	20.449	0.019	0.019	0.000	0.000	0.000	0.000
189	A	189	PHE	0	-0.005	-0.015	21.989	-0.011	-0.011	0.000	0.000	0.000	0.000
190	A	190	ASN	0	0.041	0.022	24.669	0.010	0.010	0.000	0.000	0.000	0.000
191	A	191	ASP	-1	-0.857	-0.936	27.502	-0.126	-0.126	0.000	0.000	0.000	0.000
192	A	192	GLY	0	-0.047	-0.029	29.055	0.005	0.005	0.000	0.000	0.000	0.000
193	A	193	GLU	-1	-1.000	-0.985	31.762	-0.080	-0.080	0.000	0.000	0.000	0.000
194	A	194	GLY	0	-0.028	-0.017	31.993	0.006	0.006	0.000	0.000	0.000	0.000
195	A	195	TRP	0	-0.096	-0.045	24.523	-0.015	-0.015	0.000	0.000	0.000	0.000
196	A	196	ASN	0	0.015	0.018	27.750	0.009	0.009	0.000	0.000	0.000	0.000
197	A	197	LEU	0	-0.019	-0.017	25.209	-0.012	-0.012	0.000	0.000	0.000	0.000
198	A	198	ALA	0	0.013	0.010	22.794	0.001	0.001	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.024	-0.011	20.668	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	200	ARG	1	0.897	0.949	17.686	0.374	0.374	0.000	0.000	0.000	0.000
201	A	201	GLU	-1	-0.816	-0.863	17.958	-0.301	-0.301	0.000	0.000	0.000	0.000
202	A	202	MET	-1	-0.869	-0.923	12.152	-0.593	-0.593	0.000	0.000	0.000	0.000

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