FMO DATABASE

FMODB ID: NNV3Q

Calculation Name: 1ULY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ULY

Chain ID: A

ChEMBL ID:

UniProt ID: O59595

Base Structure: X-ray

Registration Date: 2023-09-20

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	190
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2131079.641931
FMO2-HF: Nuclear repulsion	2052979.792799
FMO2-HF: Total energy	-78099.849131
FMO2-MP2: Total energy	-78329.910138

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:2:ALA)

Summations of interaction energy for fragment #1(A:2:ALA)

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.
-15.285	-17.14	22.569	-11.205	-9.51	-0.068

Interaction energy analysis for fragmet #1(A:2:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.009 / 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	4	LYS	1	0.821	0.919	3.637	0.701	3.482	-0.014	-1.591	-1.176	0.005
4	A	5	VAL	0	-0.038	-0.029	2.937	0.781	2.037	0.034	-0.621	-0.669	0.003
5	A	6	LYS	1	0.917	0.968	1.906	-3.244	-7.719	9.597	-3.116	-2.006	-0.026
6	A	7	VAL	0	-0.018	-0.011	4.191	0.095	0.204	-0.001	-0.037	-0.071	0.000
7	A	8	ILE	0	-0.048	-0.024	6.984	0.360	0.360	0.000	0.000	0.000	0.000
8	A	9	THR	0	0.032	-0.011	9.718	0.014	0.014	0.000	0.000	0.000	0.000
9	A	10	ASP	-1	-0.849	-0.907	12.844	0.102	0.102	0.000	0.000	0.000	0.000
10	A	11	PRO	0	0.041	-0.009	14.850	-0.054	-0.054	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.777	-0.869	17.862	-0.015	-0.015	0.000	0.000	0.000	0.000
12	A	13	VAL	0	-0.004	-0.002	12.748	-0.042	-0.042	0.000	0.000	0.000	0.000
13	A	14	ILE	0	-0.040	-0.020	13.711	-0.065	-0.065	0.000	0.000	0.000	0.000
14	A	15	LYS	1	0.765	0.856	16.003	-0.049	-0.049	0.000	0.000	0.000	0.000
15	A	16	VAL	0	-0.036	0.002	17.848	-0.018	-0.018	0.000	0.000	0.000	0.000
16	A	17	MET	0	-0.026	-0.013	12.365	-0.016	-0.016	0.000	0.000	0.000	0.000
17	A	18	LEU	0	-0.020	-0.006	17.215	-0.026	-0.026	0.000	0.000	0.000	0.000
18	A	19	GLU	-1	-0.780	-0.845	19.535	-0.158	-0.158	0.000	0.000	0.000	0.000
19	A	20	ASP	-1	-0.804	-0.902	21.293	-0.195	-0.195	0.000	0.000	0.000	0.000
20	A	21	THR	0	-0.054	-0.054	22.938	-0.015	-0.015	0.000	0.000	0.000	0.000
21	A	22	ARG	1	0.868	0.912	18.607	0.135	0.135	0.000	0.000	0.000	0.000
22	A	23	ARG	1	0.896	0.957	18.007	0.166	0.166	0.000	0.000	0.000	0.000
23	A	24	LYS	1	0.819	0.895	18.457	0.145	0.145	0.000	0.000	0.000	0.000
24	A	25	ILE	0	0.025	0.014	17.967	-0.021	-0.021	0.000	0.000	0.000	0.000
25	A	26	LEU	0	0.013	0.006	13.238	-0.043	-0.043	0.000	0.000	0.000	0.000
26	A	27	LYS	1	0.936	0.979	14.983	0.256	0.256	0.000	0.000	0.000	0.000
27	A	28	LEU	0	0.017	0.010	17.238	-0.032	-0.032	0.000	0.000	0.000	0.000
28	A	29	LEU	0	-0.023	-0.009	14.966	-0.015	-0.015	0.000	0.000	0.000	0.000
29	A	30	ARG	1	0.880	0.939	11.587	0.755	0.755	0.000	0.000	0.000	0.000
30	A	31	ASN	0	-0.076	-0.032	14.659	-0.017	-0.017	0.000	0.000	0.000	0.000
31	A	32	LYS	1	0.909	0.951	17.155	0.329	0.329	0.000	0.000	0.000	0.000
32	A	33	GLU	-1	-0.820	-0.900	16.208	-0.427	-0.427	0.000	0.000	0.000	0.000
33	A	34	MET	0	-0.081	-0.042	17.636	0.055	0.055	0.000	0.000	0.000	0.000
34	A	35	THR	0	-0.019	-0.025	20.682	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	36	ILE	0	0.010	0.001	23.449	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	37	SER	0	-0.001	-0.031	25.187	0.007	0.007	0.000	0.000	0.000	0.000
37	A	38	GLN	0	0.007	0.006	24.162	-0.019	-0.019	0.000	0.000	0.000	0.000
38	A	39	LEU	0	0.010	0.000	20.528	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	40	SER	0	-0.108	-0.064	24.582	0.009	0.009	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.886	-0.943	28.086	-0.135	-0.135	0.000	0.000	0.000	0.000
41	A	42	ILE	0	-0.027	-0.013	24.586	0.002	0.002	0.000	0.000	0.000	0.000
42	A	43	LEU	0	-0.060	-0.041	23.187	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	44	GLY	0	0.028	0.039	27.288	0.009	0.009	0.000	0.000	0.000	0.000
44	A	45	LYS	1	0.888	0.951	27.237	0.158	0.158	0.000	0.000	0.000	0.000
45	A	46	THR	0	0.059	0.045	29.793	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	47	PRO	0	0.088	0.030	29.205	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	48	GLN	0	0.051	0.021	28.667	-0.013	-0.013	0.000	0.000	0.000	0.000
48	A	49	THR	0	-0.012	0.001	28.100	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	50	ILE	0	0.015	0.004	24.019	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	51	TYR	0	0.014	0.004	24.247	-0.017	-0.017	0.000	0.000	0.000	0.000
51	A	52	HIS	0	0.024	0.015	24.313	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	53	HIS	0	0.022	0.017	22.318	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	54	ILE	0	0.000	-0.001	19.469	-0.018	-0.018	0.000	0.000	0.000	0.000
54	A	55	GLU	-1	-0.787	-0.893	19.403	-0.160	-0.160	0.000	0.000	0.000	0.000
55	A	56	LYS	1	0.854	0.912	20.193	0.092	0.092	0.000	0.000	0.000	0.000
56	A	57	LEU	0	-0.003	0.002	15.564	0.001	0.001	0.000	0.000	0.000	0.000
57	A	58	LYS	1	0.839	0.916	15.289	0.105	0.105	0.000	0.000	0.000	0.000
58	A	59	GLU	-1	-0.880	-0.916	15.758	-0.070	-0.070	0.000	0.000	0.000	0.000
59	A	60	ALA	0	0.006	0.005	15.319	0.028	0.028	0.000	0.000	0.000	0.000
60	A	61	GLY	0	0.030	0.024	12.096	0.004	0.004	0.000	0.000	0.000	0.000
61	A	62	LEU	0	-0.062	-0.033	10.496	-0.110	-0.110	0.000	0.000	0.000	0.000
62	A	63	VAL	0	0.001	-0.018	11.635	-0.149	-0.149	0.000	0.000	0.000	0.000
63	A	64	GLU	-1	-0.772	-0.855	10.789	-0.663	-0.663	0.000	0.000	0.000	0.000
64	A	65	VAL	0	-0.054	-0.041	14.485	-0.034	-0.034	0.000	0.000	0.000	0.000
65	A	66	LYS	1	0.857	0.947	11.382	0.775	0.775	0.000	0.000	0.000	0.000
66	A	67	ARG	1	0.863	0.918	16.421	0.293	0.293	0.000	0.000	0.000	0.000
67	A	68	THR	0	-0.005	-0.009	20.056	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	69	GLU	-1	-0.777	-0.865	23.697	-0.194	-0.194	0.000	0.000	0.000	0.000
69	A	70	MET	0	0.024	0.012	26.688	0.001	0.001	0.000	0.000	0.000	0.000
70	A	71	LYS	1	0.833	0.928	26.195	0.190	0.190	0.000	0.000	0.000	0.000
71	A	72	GLY	0	0.024	0.016	31.797	0.003	0.003	0.000	0.000	0.000	0.000
72	A	73	ASN	0	-0.033	-0.024	35.323	0.004	0.004	0.000	0.000	0.000	0.000
73	A	74	LEU	0	0.005	0.005	30.352	0.004	0.004	0.000	0.000	0.000	0.000
74	A	75	VAL	0	0.032	0.014	27.134	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	76	GLU	-1	-0.757	-0.825	26.017	-0.183	-0.183	0.000	0.000	0.000	0.000
76	A	77	LYS	1	0.901	0.951	21.586	0.149	0.149	0.000	0.000	0.000	0.000
77	A	78	TYR	0	-0.077	-0.065	19.758	0.000	0.000	0.000	0.000	0.000	0.000
78	A	79	TYR	0	0.006	-0.011	17.263	0.004	0.004	0.000	0.000	0.000	0.000
79	A	80	GLY	0	0.046	0.003	14.450	0.005	0.005	0.000	0.000	0.000	0.000
80	A	81	ARG	1	0.770	0.874	9.183	1.132	1.132	0.000	0.000	0.000	0.000
81	A	82	THR	0	-0.022	-0.028	6.623	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	83	ALA	0	0.028	0.018	4.757	-0.401	-0.413	-0.001	-0.015	0.029	0.000
83	A	84	ASP	-1	-0.810	-0.872	6.634	-1.141	-1.141	0.000	0.000	0.000	0.000
84	A	85	VAL	0	-0.038	-0.013	7.094	0.546	0.546	0.000	0.000	0.000	0.000
85	A	86	PHE	0	-0.046	-0.026	6.603	-0.339	-0.339	0.000	0.000	0.000	0.000
86	A	87	TYR	0	0.057	0.028	7.651	0.088	0.088	0.000	0.000	0.000	0.000
87	A	88	ILE	0	0.006	0.005	9.749	0.040	0.040	0.000	0.000	0.000	0.000
88	A	89	ASN	0	0.064	-0.004	12.551	-0.022	-0.022	0.000	0.000	0.000	0.000
89	A	90	LEU	0	-0.035	-0.008	15.469	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	91	TYR	0	-0.021	-0.012	18.630	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	92	LEU	0	-0.032	0.005	14.993	0.018	0.018	0.000	0.000	0.000	0.000
92	A	93	GLY	0	-0.004	-0.003	19.158	0.009	0.009	0.000	0.000	0.000	0.000
93	A	94	ASP	-1	-0.801	-0.903	21.272	0.024	0.024	0.000	0.000	0.000	0.000
94	A	95	GLU	-1	-0.811	-0.882	23.060	0.022	0.022	0.000	0.000	0.000	0.000
95	A	96	GLU	-1	-0.872	-0.926	24.590	-0.016	-0.016	0.000	0.000	0.000	0.000
96	A	97	LEU	0	-0.032	-0.026	18.645	-0.017	-0.017	0.000	0.000	0.000	0.000
97	A	98	ARG	1	0.857	0.935	22.800	-0.051	-0.051	0.000	0.000	0.000	0.000
98	A	99	TYR	0	-0.034	-0.040	25.152	-0.011	-0.011	0.000	0.000	0.000	0.000
99	A	100	ILE	0	0.001	0.013	23.242	-0.012	-0.012	0.000	0.000	0.000	0.000
100	A	101	ALA	0	-0.022	-0.012	22.901	-0.013	-0.013	0.000	0.000	0.000	0.000
101	A	102	ARG	1	0.872	0.903	24.527	-0.015	-0.015	0.000	0.000	0.000	0.000
102	A	103	SER	0	-0.009	-0.006	28.017	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	104	ARG	1	0.864	0.935	19.993	0.093	0.093	0.000	0.000	0.000	0.000
104	A	105	LEU	0	0.010	0.015	25.416	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	106	LYS	1	0.898	0.928	28.421	0.034	0.034	0.000	0.000	0.000	0.000
106	A	107	THR	0	0.010	0.004	29.343	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	108	LYS	1	0.815	0.916	26.468	0.079	0.079	0.000	0.000	0.000	0.000
108	A	109	ILE	0	0.047	0.042	31.495	0.001	0.001	0.000	0.000	0.000	0.000
109	A	110	ASP	-1	-0.821	-0.909	34.361	-0.040	-0.040	0.000	0.000	0.000	0.000
110	A	111	ILE	0	-0.045	-0.021	31.876	0.000	0.000	0.000	0.000	0.000	0.000
111	A	112	PHE	0	0.015	-0.006	30.957	0.000	0.000	0.000	0.000	0.000	0.000
112	A	113	LYS	1	0.864	0.922	36.678	0.026	0.026	0.000	0.000	0.000	0.000
113	A	114	ARG	1	0.863	0.942	38.728	0.050	0.050	0.000	0.000	0.000	0.000
114	A	115	LEU	0	-0.030	-0.014	35.987	0.000	0.000	0.000	0.000	0.000	0.000
115	A	116	GLY	0	0.022	0.021	40.233	0.001	0.001	0.000	0.000	0.000	0.000
116	A	117	TYR	0	-0.046	-0.020	37.616	0.002	0.002	0.000	0.000	0.000	0.000
117	A	118	GLN	0	-0.035	-0.016	40.983	0.002	0.002	0.000	0.000	0.000	0.000
118	A	119	PHE	0	0.007	-0.003	36.648	0.001	0.001	0.000	0.000	0.000	0.000
119	A	120	GLU	-1	-0.747	-0.852	40.229	-0.008	-0.008	0.000	0.000	0.000	0.000
120	A	121	GLU	-1	-0.822	-0.914	37.254	-0.021	-0.021	0.000	0.000	0.000	0.000
121	A	122	ASN	0	-0.046	-0.039	36.081	0.000	0.000	0.000	0.000	0.000	0.000
122	A	123	GLU	-1	-0.809	-0.892	35.815	0.003	0.003	0.000	0.000	0.000	0.000
123	A	124	LEU	0	0.003	0.008	33.281	0.001	0.001	0.000	0.000	0.000	0.000
124	A	125	LEU	0	0.013	-0.003	30.424	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	126	ASN	0	-0.027	-0.017	30.652	0.004	0.004	0.000	0.000	0.000	0.000
126	A	127	ILE	0	0.001	0.008	30.418	0.005	0.005	0.000	0.000	0.000	0.000
127	A	128	MET	0	0.019	0.002	28.511	0.000	0.000	0.000	0.000	0.000	0.000
128	A	129	ASP	-1	-0.779	-0.857	25.998	0.006	0.006	0.000	0.000	0.000	0.000
129	A	130	ARG	1	0.878	0.941	25.524	-0.029	-0.029	0.000	0.000	0.000	0.000
130	A	131	MET	0	-0.040	-0.002	25.240	0.007	0.007	0.000	0.000	0.000	0.000
131	A	132	SER	0	0.052	0.009	22.596	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	133	GLN	0	-0.011	-0.011	21.074	-0.013	-0.013	0.000	0.000	0.000	0.000
133	A	134	LYS	1	0.805	0.890	20.473	-0.053	-0.053	0.000	0.000	0.000	0.000
134	A	135	GLU	-1	-0.792	-0.880	19.913	-0.028	-0.028	0.000	0.000	0.000	0.000
135	A	136	PHE	0	-0.051	-0.018	15.648	-0.019	-0.019	0.000	0.000	0.000	0.000
136	A	137	ASP	-1	-0.803	-0.901	15.633	0.142	0.142	0.000	0.000	0.000	0.000
137	A	138	ALA	0	-0.012	0.000	15.973	0.052	0.052	0.000	0.000	0.000	0.000
138	A	139	THR	0	0.019	-0.010	12.641	0.018	0.018	0.000	0.000	0.000	0.000
139	A	140	VAL	0	-0.033	0.005	11.316	0.010	0.010	0.000	0.000	0.000	0.000
140	A	141	ARG	1	0.832	0.905	10.875	-0.135	-0.135	0.000	0.000	0.000	0.000
141	A	142	ILE	0	-0.037	-0.016	11.884	0.115	0.115	0.000	0.000	0.000	0.000
142	A	143	SER	0	-0.023	-0.032	8.204	0.056	0.056	0.000	0.000	0.000	0.000
143	A	144	LYS	1	0.869	0.914	6.415	-1.677	-1.677	0.000	0.000	0.000	0.000
144	A	145	TYR	0	0.001	0.009	7.444	0.506	0.506	0.000	0.000	0.000	0.000
145	A	146	ILE	0	-0.002	-0.008	6.084	-0.048	-0.048	0.000	0.000	0.000	0.000
146	A	147	GLU	-1	-0.844	-0.906	2.369	0.989	1.312	1.687	-0.827	-1.184	0.003
147	A	148	GLU	-1	-0.866	-0.917	3.545	2.529	3.303	0.081	-0.279	-0.576	-0.001
148	A	149	LYS	1	0.839	0.902	5.897	-1.314	-1.314	0.000	0.000	0.000	0.000
149	A	150	GLU	-1	-0.723	-0.836	1.890	-15.548	-18.159	11.186	-4.719	-3.857	-0.052
150	A	151	ASP	-1	-0.882	-0.935	5.575	-0.016	-0.016	0.000	0.000	0.000	0.000
151	A	152	ALA	0	-0.059	-0.033	7.900	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	153	LEU	0	0.023	-0.006	8.430	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	154	LYS	1	0.776	0.861	8.720	0.121	0.121	0.000	0.000	0.000	0.000
154	A	155	ASP	-1	-0.855	-0.903	9.767	-0.339	-0.339	0.000	0.000	0.000	0.000
155	A	156	PHE	0	0.008	0.021	12.214	0.063	0.063	0.000	0.000	0.000	0.000
156	A	157	SER	0	-0.018	-0.046	12.093	-0.153	-0.153	0.000	0.000	0.000	0.000
157	A	158	ASN	0	0.020	-0.028	9.216	-0.046	-0.046	0.000	0.000	0.000	0.000
158	A	159	GLU	-1	-0.893	-0.938	11.471	-0.414	-0.414	0.000	0.000	0.000	0.000
159	A	160	ASP	-1	-0.821	-0.872	14.361	-0.355	-0.355	0.000	0.000	0.000	0.000
160	A	161	ILE	0	-0.015	-0.003	8.212	0.031	0.031	0.000	0.000	0.000	0.000
161	A	162	ILE	0	-0.032	-0.008	11.347	0.049	0.049	0.000	0.000	0.000	0.000
162	A	163	HIS	1	0.864	0.931	12.819	0.407	0.407	0.000	0.000	0.000	0.000
163	A	164	ALA	0	0.005	0.009	13.212	0.057	0.057	0.000	0.000	0.000	0.000
164	A	165	ILE	0	-0.011	-0.011	8.797	0.074	0.074	0.000	0.000	0.000	0.000
165	A	166	GLU	-1	-0.879	-0.950	13.443	-0.199	-0.199	0.000	0.000	0.000	0.000
166	A	167	TRP	0	-0.003	0.012	16.874	0.050	0.050	0.000	0.000	0.000	0.000
167	A	168	LEU	0	-0.012	-0.011	13.669	0.032	0.032	0.000	0.000	0.000	0.000
168	A	169	SER	0	-0.025	-0.021	15.765	0.049	0.049	0.000	0.000	0.000	0.000
169	A	170	THR	0	-0.003	-0.023	17.520	0.019	0.019	0.000	0.000	0.000	0.000
170	A	171	ALA	0	-0.042	-0.024	20.154	0.012	0.012	0.000	0.000	0.000	0.000
171	A	172	GLU	-1	-0.789	-0.853	18.138	0.161	0.161	0.000	0.000	0.000	0.000
172	A	173	LEU	0	-0.001	0.006	20.567	0.006	0.006	0.000	0.000	0.000	0.000
173	A	174	ALA	0	-0.050	-0.025	23.220	0.001	0.001	0.000	0.000	0.000	0.000
174	A	175	ARG	1	0.837	0.901	20.773	-0.079	-0.079	0.000	0.000	0.000	0.000
175	A	176	ASP	-1	-0.792	-0.869	24.759	0.078	0.078	0.000	0.000	0.000	0.000
176	A	177	GLU	-1	-0.880	-0.958	26.810	0.038	0.038	0.000	0.000	0.000	0.000
177	A	178	GLU	-1	-0.836	-0.900	28.795	0.045	0.045	0.000	0.000	0.000	0.000
178	A	179	TYR	0	-0.075	-0.068	24.698	-0.007	-0.007	0.000	0.000	0.000	0.000
179	A	180	LEU	0	0.041	0.016	28.029	-0.011	-0.011	0.000	0.000	0.000	0.000
180	A	181	GLU	-1	-0.912	-0.930	30.704	0.013	0.013	0.000	0.000	0.000	0.000
181	A	182	LEU	0	-0.051	-0.029	28.521	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	183	LEU	0	0.055	0.029	28.836	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	184	LYS	1	0.852	0.910	31.339	-0.018	-0.018	0.000	0.000	0.000	0.000
184	A	185	ARG	1	0.844	0.920	34.458	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	186	LEU	0	0.033	0.005	29.981	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	187	GLY	0	0.017	0.011	34.024	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	188	SER	0	-0.062	-0.049	36.114	0.000	0.000	0.000	0.000	0.000	0.000
188	A	189	ILE	0	-0.034	-0.001	36.034	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	190	LEU	0	-0.017	-0.007	33.395	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	191	LYS	1	0.841	0.930	37.504	0.018	0.018	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ALA)