FMO DATABASE

FMODB ID: 2284R

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2278463.056302
FMO2-HF: Nuclear repulsion	2201588.547874
FMO2-HF: Total energy	-76874.508429
FMO2-MP2: Total energy	-77098.920498

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.
-1.208	0.167	13.092	-4.395	-10.072	-0.021

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 : 0.037 / q_NPA : 0.016

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	0.075	0.032	3.299	-0.089	1.765	0.006	-0.664	-1.196	0.003
4	A	4	GLY	0	-0.023	0.002	5.861	-0.003	-0.003	0.000	0.000	0.000	0.000
5	A	5	ARG	1	0.863	0.924	9.143	-0.520	-0.520	0.000	0.000	0.000	0.000
6	A	6	ILE	0	0.008	0.010	7.453	0.108	0.108	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.023	-0.004	11.452	-0.049	-0.049	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.038	0.010	13.385	0.017	0.017	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.027	-0.009	15.228	0.006	0.006	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.039	0.019	18.231	0.009	0.009	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.872	0.932	20.396	0.045	0.045	0.000	0.000	0.000	0.000
12	A	12	ASN	0	-0.006	0.017	19.214	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.022	-0.021	22.556	0.010	0.010	0.000	0.000	0.000	0.000
14	A	14	ASN	0	-0.055	-0.033	22.890	0.019	0.019	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.091	0.050	25.051	0.005	0.005	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.027	0.007	23.656	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	17	PHE	0	-0.028	-0.023	16.787	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.018	0.009	19.695	0.018	0.018	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.007	0.003	15.677	-0.018	-0.018	0.000	0.000	0.000	0.000
20	A	20	TYR	0	0.023	-0.021	15.467	0.034	0.034	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.844	0.900	6.636	1.632	1.632	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.021	0.006	12.740	0.072	0.072	0.000	0.000	0.000	0.000
23	A	23	SER	0	0.046	0.026	8.494	-0.256	-0.256	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.088	-0.058	10.554	0.247	0.247	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.969	0.989	5.881	-1.103	-1.103	0.000	0.000	0.000	0.000
26	A	26	SER	0	0.018	-0.001	12.376	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	27	PHE	0	-0.016	-0.003	15.762	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	28	PRO	0	0.031	-0.001	15.112	-0.013	-0.013	0.000	0.000	0.000	0.000
29	A	29	ASN	0	-0.002	0.021	16.681	-0.056	-0.056	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.849	0.917	15.773	0.092	0.092	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.003	-0.033	19.492	-0.029	-0.029	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.014	-0.010	19.326	0.030	0.030	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.029	-0.001	22.315	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	34	ILE	0	0.040	0.006	25.922	0.010	0.010	0.000	0.000	0.000	0.000
35	A	35	GLN	0	-0.045	-0.032	27.145	0.013	0.013	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.880	-0.954	30.225	-0.067	-0.067	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.951	-0.964	30.264	-0.042	-0.042	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.885	0.917	27.770	0.058	0.058	0.000	0.000	0.000	0.000
39	A	39	VAL	0	-0.014	0.013	22.622	-0.009	-0.009	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.013	0.000	24.318	0.011	0.011	0.000	0.000	0.000	0.000
41	A	41	VAL	0	-0.010	0.007	19.258	-0.025	-0.025	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.015	-0.029	22.282	0.028	0.028	0.000	0.000	0.000	0.000
43	A	43	PRO	0	-0.009	-0.015	23.062	-0.020	-0.020	0.000	0.000	0.000	0.000
44	A	44	VAL	0	0.014	0.031	22.017	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.934	-0.971	24.910	-0.103	-0.103	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.011	0.012	28.051	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	47	HIS	0	-0.016	-0.017	24.830	0.018	0.018	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.869	-0.939	26.520	-0.045	-0.045	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.920	0.942	28.801	0.017	0.017	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.900	-0.958	23.686	-0.014	-0.014	0.000	0.000	0.000	0.000
51	A	51	VAL	0	0.023	0.001	25.030	0.015	0.015	0.000	0.000	0.000	0.000
52	A	52	PHE	0	-0.053	-0.015	26.393	0.010	0.010	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.870	0.958	24.303	-0.027	-0.027	0.000	0.000	0.000	0.000
54	A	54	ASN	0	0.014	-0.008	19.522	0.017	0.017	0.000	0.000	0.000	0.000
55	A	55	PRO	0	0.034	0.014	23.605	-0.016	-0.016	0.000	0.000	0.000	0.000
56	A	56	TYR	0	0.047	0.037	20.061	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	57	ILE	0	-0.103	-0.041	18.832	-0.011	-0.011	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.024	0.008	20.838	-0.028	-0.028	0.000	0.000	0.000	0.000
59	A	59	TYR	0	-0.005	0.020	17.701	0.006	0.006	0.000	0.000	0.000	0.000
60	A	60	ASN	0	0.075	0.054	23.561	-0.033	-0.033	0.000	0.000	0.000	0.000
61	A	61	CYS	0	-0.061	-0.005	19.646	0.007	0.007	0.000	0.000	0.000	0.000
62	A	62	ILE	0	0.054	0.013	20.363	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.812	0.912	23.830	0.014	0.014	0.000	0.000	0.000	0.000
64	A	64	ILE	0	-0.021	0.003	26.586	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	65	VAL	0	0.000	-0.003	29.459	0.004	0.004	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.046	0.022	32.433	0.004	0.004	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.858	-0.942	32.725	-0.031	-0.031	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.036	-0.027	28.326	0.000	0.000	0.000	0.000	0.000	0.000
69	A	69	ALA	0	-0.009	0.017	24.761	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.027	-0.029	24.401	0.009	0.009	0.000	0.000	0.000	0.000
71	A	71	VAL	0	0.016	0.007	18.721	-0.014	-0.014	0.000	0.000	0.000	0.000
72	A	72	SER	0	-0.031	-0.063	18.953	0.034	0.034	0.000	0.000	0.000	0.000
73	A	73	ASN	0	0.043	0.013	15.871	-0.040	-0.040	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.038	0.011	17.875	0.019	0.019	0.000	0.000	0.000	0.000
75	A	75	SER	0	0.014	-0.001	21.244	-0.010	-0.010	0.000	0.000	0.000	0.000
76	A	76	HIS	0	0.008	0.029	19.796	-0.011	-0.011	0.000	0.000	0.000	0.000
77	A	77	THR	0	0.022	0.027	22.819	0.002	0.002	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.814	-0.901	24.874	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	79	THR	0	-0.025	-0.006	27.761	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	80	ILE	0	-0.006	-0.003	24.139	0.001	0.001	0.000	0.000	0.000	0.000
81	A	81	ALA	0	-0.004	0.002	28.206	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.840	-0.929	29.694	0.008	0.008	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.898	0.944	31.528	-0.045	-0.045	0.000	0.000	0.000	0.000
84	A	84	VAL	0	0.013	0.021	29.760	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	ALA	0	-0.011	0.000	32.896	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.085	-0.048	35.481	0.000	0.000	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.000	0.008	36.348	0.001	0.001	0.000	0.000	0.000	0.000
88	A	88	MET	0	-0.106	-0.027	32.791	0.004	0.004	0.000	0.000	0.000	0.000
89	A	89	ASN	0	-0.009	-0.026	32.214	0.000	0.000	0.000	0.000	0.000	0.000
90	A	90	LEU	0	0.080	0.019	27.304	0.007	0.007	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.915	0.978	27.354	-0.074	-0.074	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.796	-0.897	27.935	0.081	0.081	0.000	0.000	0.000	0.000
93	A	93	ALA	0	-0.007	0.007	29.109	0.006	0.006	0.000	0.000	0.000	0.000
94	A	94	ILE	0	0.023	0.018	22.987	0.005	0.005	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.004	0.000	25.770	0.015	0.015	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.017	-0.016	27.121	0.010	0.010	0.000	0.000	0.000	0.000
97	A	97	SER	0	-0.027	-0.036	26.500	0.001	0.001	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.026	-0.006	21.167	0.004	0.004	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.005	0.008	24.819	0.014	0.014	0.000	0.000	0.000	0.000
100	A	100	ALA	0	-0.043	-0.017	27.264	0.004	0.004	0.000	0.000	0.000	0.000
101	A	101	MET	0	-0.091	-0.040	25.017	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.848	-0.928	24.041	0.233	0.233	0.000	0.000	0.000	0.000
103	A	103	TYR	0	-0.057	-0.019	19.272	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.947	-0.983	18.560	0.165	0.165	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.858	0.920	20.145	-0.183	-0.183	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.791	-0.831	17.099	0.362	0.362	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.969	-0.996	16.928	0.352	0.352	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.078	-0.044	11.709	0.050	0.050	0.000	0.000	0.000	0.000
109	A	109	ASN	0	-0.022	0.008	15.402	0.026	0.026	0.000	0.000	0.000	0.000
110	A	110	THR	0	-0.060	-0.088	14.323	0.080	0.080	0.000	0.000	0.000	0.000
111	A	111	PRO	0	0.034	0.025	13.893	-0.083	-0.083	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.858	0.950	16.652	-0.184	-0.184	0.000	0.000	0.000	0.000
113	A	113	ILE	0	-0.010	-0.014	13.384	0.011	0.011	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.018	-0.024	17.449	-0.037	-0.037	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.020	0.014	19.321	0.018	0.018	0.000	0.000	0.000	0.000
116	A	116	ALA	0	-0.015	0.005	21.187	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	117	ILE	0	0.023	0.006	23.156	0.008	0.008	0.000	0.000	0.000	0.000
118	A	118	ASN	0	0.052	0.069	25.940	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	119	GLY	0	0.047	0.010	28.701	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	120	SER	0	-0.052	-0.034	30.730	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.922	-0.975	28.169	0.025	0.025	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.037	0.007	23.478	-0.010	-0.010	0.000	0.000	0.000	0.000
123	A	123	PHE	0	-0.068	-0.015	23.697	0.013	0.013	0.000	0.000	0.000	0.000
124	A	124	ILE	0	0.052	0.022	16.046	-0.019	-0.019	0.000	0.000	0.000	0.000
125	A	125	GLY	0	-0.033	-0.020	19.749	0.012	0.012	0.000	0.000	0.000	0.000
126	A	126	ILE	0	0.003	0.002	14.488	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	127	VAL	0	-0.030	0.006	18.595	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	128	THR	0	0.021	-0.010	16.162	0.005	0.005	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.007	-0.002	18.819	-0.037	-0.037	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.927	-0.961	17.949	0.467	0.467	0.000	0.000	0.000	0.000
131	A	131	GLY	0	-0.024	-0.012	20.782	-0.019	-0.019	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.030	-0.005	21.476	0.005	0.005	0.000	0.000	0.000	0.000
133	A	133	MET	0	-0.016	0.001	18.686	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	134	VAL	0	0.008	-0.001	20.888	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	135	SER	0	-0.014	-0.015	20.864	0.008	0.008	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.882	0.934	22.755	-0.050	-0.050	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.011	-0.002	19.896	0.013	0.013	0.000	0.000	0.000	0.000
138	A	138	PRO	0	-0.029	-0.009	19.517	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.950	-0.994	22.058	-0.034	-0.034	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.983	-0.975	20.663	0.006	0.006	0.000	0.000	0.000	0.000
141	A	141	THR	0	-0.013	-0.018	16.571	-0.030	-0.030	0.000	0.000	0.000	0.000
142	A	142	PRO	0	-0.052	-0.011	16.115	0.025	0.025	0.000	0.000	0.000	0.000
143	A	143	VAL	0	0.009	0.002	14.443	0.009	0.009	0.000	0.000	0.000	0.000
144	A	144	TYR	0	-0.011	-0.009	6.570	-0.110	-0.110	0.000	0.000	0.000	0.000
145	A	145	ILE	0	-0.001	0.010	11.573	0.072	0.072	0.000	0.000	0.000	0.000
146	A	146	SER	0	-0.006	-0.023	7.908	-0.196	-0.196	0.000	0.000	0.000	0.000
147	A	147	THR	0	0.002	0.004	10.542	0.022	0.022	0.000	0.000	0.000	0.000
148	A	148	TYR	0	-0.064	-0.056	7.432	-0.040	-0.040	0.000	0.000	0.000	0.000
149	A	149	GLU	-1	-0.899	-0.947	3.914	4.064	4.417	0.009	-0.102	-0.261	0.001
150	A	150	GLN	0	-0.028	-0.005	7.193	-0.192	-0.192	0.000	0.000	0.000	0.000
151	A	151	THR	0	-0.014	-0.015	8.688	-0.225	-0.225	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.910	-0.963	12.028	0.412	0.412	0.000	0.000	0.000	0.000
153	A	153	PRO	0	-0.043	-0.017	12.691	0.007	0.007	0.000	0.000	0.000	0.000
154	A	154	ALA	0	0.032	0.027	10.752	0.040	0.040	0.000	0.000	0.000	0.000
155	A	155	ALA	0	0.005	-0.003	12.696	-0.075	-0.075	0.000	0.000	0.000	0.000
156	A	156	THR	0	-0.016	-0.021	10.709	-0.054	-0.054	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.911	-0.941	12.765	-0.238	-0.238	0.000	0.000	0.000	0.000
158	A	158	PHE	0	-0.015	-0.018	12.874	-0.067	-0.067	0.000	0.000	0.000	0.000
159	A	159	LYS	1	0.881	0.960	15.341	0.339	0.339	0.000	0.000	0.000	0.000
160	A	160	ALA	0	0.027	-0.003	17.329	-0.034	-0.034	0.000	0.000	0.000	0.000
161	A	161	GLY	0	0.000	0.005	19.989	0.025	0.025	0.000	0.000	0.000	0.000
162	A	162	SER	0	0.018	0.015	22.640	0.013	0.013	0.000	0.000	0.000	0.000
163	A	163	PRO	0	0.018	0.019	22.031	-0.026	-0.026	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.843	-0.951	20.809	-0.237	-0.237	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.900	-0.950	19.675	-0.311	-0.311	0.000	0.000	0.000	0.000
166	A	166	ALA	0	-0.001	-0.001	17.584	-0.058	-0.058	0.000	0.000	0.000	0.000
167	A	167	ALA	0	-0.005	-0.007	16.100	-0.053	-0.053	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.897	-0.972	15.181	-0.624	-0.624	0.000	0.000	0.000	0.000
169	A	169	PHE	0	0.051	0.021	12.089	-0.141	-0.141	0.000	0.000	0.000	0.000
170	A	170	ILE	0	-0.018	0.008	11.282	-0.136	-0.136	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.049	-0.036	10.327	-0.166	-0.166	0.000	0.000	0.000	0.000
172	A	172	LYS	1	0.804	0.891	9.967	0.447	0.447	0.000	0.000	0.000	0.000
173	A	173	GLY	0	-0.012	0.008	10.256	-0.091	-0.091	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.030	0.002	9.354	-0.150	-0.150	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.862	-0.942	5.694	-1.031	-1.031	0.000	0.000	0.000	0.000
176	A	176	PHE	0	0.001	-0.010	4.585	-1.065	-0.954	-0.001	-0.003	-0.106	0.000
177	A	177	ALA	0	-0.024	0.006	6.131	-0.315	-0.315	0.000	0.000	0.000	0.000
178	A	178	ALA	0	-0.043	-0.019	1.978	2.150	-2.189	8.259	-1.659	-2.262	-0.003
179	A	179	PHE	0	0.016	0.030	2.209	-6.289	-3.712	4.217	-1.867	-4.927	-0.022
180	A	180	THR	0	0.036	0.021	2.539	1.454	2.196	0.603	-0.092	-1.253	0.000
181	A	181	HIS	0	-0.052	-0.031	4.860	0.414	0.491	-0.001	-0.008	-0.067	0.000
182	A	182	PRO	0	0.056	0.029	7.891	0.241	0.241	0.000	0.000	0.000	0.000
183	A	183	VAL	0	-0.049	-0.015	10.412	0.088	0.088	0.000	0.000	0.000	0.000
184	A	184	THR	0	-0.008	-0.010	13.974	0.022	0.022	0.000	0.000	0.000	0.000
185	A	185	ALA	0	-0.001	0.002	14.485	-0.028	-0.028	0.000	0.000	0.000	0.000
186	A	186	ALA	0	0.016	0.004	16.445	0.034	0.034	0.000	0.000	0.000	0.000
187	A	187	ALA	0	-0.037	-0.017	18.187	-0.021	-0.021	0.000	0.000	0.000	0.000
188	A	188	ALA	0	0.026	0.021	20.449	0.015	0.015	0.000	0.000	0.000	0.000
189	A	189	PHE	0	-0.008	-0.017	21.990	-0.009	-0.009	0.000	0.000	0.000	0.000
190	A	190	ASN	0	0.048	0.025	24.669	0.007	0.007	0.000	0.000	0.000	0.000
191	A	191	ASP	-1	-0.859	-0.938	27.502	-0.112	-0.112	0.000	0.000	0.000	0.000
192	A	192	GLY	0	-0.043	-0.027	29.055	0.005	0.005	0.000	0.000	0.000	0.000
193	A	193	GLU	-1	-0.998	-0.983	31.762	-0.071	-0.071	0.000	0.000	0.000	0.000
194	A	194	GLY	0	-0.027	-0.016	31.993	0.005	0.005	0.000	0.000	0.000	0.000
195	A	195	TRP	0	-0.094	-0.045	24.524	-0.014	-0.014	0.000	0.000	0.000	0.000
196	A	196	ASN	0	0.016	0.019	27.750	0.007	0.007	0.000	0.000	0.000	0.000
197	A	197	LEU	0	-0.023	-0.018	25.209	-0.011	-0.011	0.000	0.000	0.000	0.000
198	A	198	ALA	0	0.019	0.013	22.794	0.000	0.000	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.023	-0.007	20.667	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	200	ARG	1	0.910	0.956	17.686	0.353	0.353	0.000	0.000	0.000	0.000
201	A	201	GLU	-1	-0.786	-0.842	17.958	-0.304	-0.304	0.000	0.000	0.000	0.000
202	A	202	MET	0	0.017	0.015	12.143	-0.026	-0.026	0.000	0.000	0.000	0.000

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