FMO DATABASE

FMODB ID: G5JM1

Calculation Name: 1UKF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1UKF

Chain ID: A

ChEMBL ID:

UniProt ID: Q52430

Base Structure: X-ray

Registration Date: 2023-09-23

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	188
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2010757.815959
FMO2-HF: Nuclear repulsion	1938513.135824
FMO2-HF: Total energy	-72244.680135
FMO2-MP2: Total energy	-72454.347933

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:81:SER)

Summations of interaction energy for fragment #1(A:81:SER)

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.
-38.879	-32.682	14.463	-10.187	-10.474	-0.066

Interaction energy analysis for fragmet #1(A:81:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.046 / q_NPA : -0.032

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	83	SER	0	0.032	0.003	2.648	-9.281	-4.847	0.870	-2.426	-2.879	0.007
4	A	84	ASP	-1	-0.897	-0.943	2.038	-26.166	-26.411	13.430	-6.782	-6.403	-0.084
5	A	85	PHE	0	-0.043	-0.029	4.175	1.156	1.639	0.002	-0.113	-0.372	0.000
6	A	86	SER	0	-0.013	0.002	6.801	0.819	0.819	0.000	0.000	0.000	0.000
7	A	87	VAL	0	-0.111	-0.054	8.885	-0.247	-0.247	0.000	0.000	0.000	0.000
8	A	88	ALA	0	0.060	0.040	12.270	0.017	0.017	0.000	0.000	0.000	0.000
9	A	89	SER	0	-0.067	-0.016	10.803	0.181	0.181	0.000	0.000	0.000	0.000
10	A	90	ARG	1	0.816	0.861	12.707	0.231	0.231	0.000	0.000	0.000	0.000
11	A	91	ASP	-1	-0.879	-0.907	15.646	0.201	0.201	0.000	0.000	0.000	0.000
12	A	92	VAL	0	0.000	-0.004	16.839	-0.023	-0.023	0.000	0.000	0.000	0.000
13	A	93	ASN	0	0.005	-0.027	19.551	-0.019	-0.019	0.000	0.000	0.000	0.000
14	A	94	HIS	0	0.045	0.032	21.185	0.029	0.029	0.000	0.000	0.000	0.000
15	A	95	ASN	0	-0.065	-0.046	22.895	0.007	0.007	0.000	0.000	0.000	0.000
16	A	96	ASN	0	-0.086	-0.033	23.808	0.024	0.024	0.000	0.000	0.000	0.000
17	A	97	ILE	0	0.026	0.011	24.426	0.001	0.001	0.000	0.000	0.000	0.000
18	A	98	CYS	0	-0.003	0.020	21.465	-0.013	-0.013	0.000	0.000	0.000	0.000
19	A	99	ALA	0	0.025	0.003	23.044	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	100	GLY	0	0.034	0.017	25.118	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	101	LEU	0	0.032	0.011	22.077	-0.014	-0.014	0.000	0.000	0.000	0.000
22	A	102	SER	0	-0.009	-0.016	21.055	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	103	THR	0	-0.046	-0.030	22.606	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	104	GLU	-1	-0.781	-0.876	25.849	0.007	0.007	0.000	0.000	0.000	0.000
25	A	105	TRP	0	-0.011	-0.018	18.227	0.016	0.016	0.000	0.000	0.000	0.000
26	A	106	LEU	0	-0.065	-0.046	22.361	-0.015	-0.015	0.000	0.000	0.000	0.000
27	A	107	VAL	0	-0.072	-0.031	24.340	-0.011	-0.011	0.000	0.000	0.000	0.000
28	A	108	MET	0	-0.003	0.037	23.863	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	109	SER	0	-0.029	-0.004	21.525	-0.023	-0.023	0.000	0.000	0.000	0.000
30	A	110	SER	0	-0.060	-0.049	22.011	-0.020	-0.020	0.000	0.000	0.000	0.000
31	A	111	ASP	-1	-0.934	-0.953	24.384	-0.073	-0.073	0.000	0.000	0.000	0.000
32	A	112	GLY	0	-0.004	0.008	24.255	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	113	ASP	-1	-0.909	-0.960	20.010	-0.314	-0.314	0.000	0.000	0.000	0.000
34	A	114	ALA	0	0.022	-0.006	16.335	0.028	0.028	0.000	0.000	0.000	0.000
35	A	115	GLU	-1	-0.852	-0.938	15.999	-0.497	-0.497	0.000	0.000	0.000	0.000
36	A	116	SER	0	-0.009	0.001	19.260	0.047	0.047	0.000	0.000	0.000	0.000
37	A	117	ARG	1	0.766	0.860	18.396	0.197	0.197	0.000	0.000	0.000	0.000
38	A	118	MET	0	-0.049	-0.019	16.689	0.062	0.062	0.000	0.000	0.000	0.000
39	A	119	ASP	-1	-0.848	-0.923	20.141	-0.212	-0.212	0.000	0.000	0.000	0.000
40	A	120	HIS	0	-0.088	-0.049	22.945	0.011	0.011	0.000	0.000	0.000	0.000
41	A	121	LEU	0	-0.044	-0.031	21.041	0.022	0.022	0.000	0.000	0.000	0.000
42	A	122	ASP	-1	-0.761	-0.867	21.564	-0.088	-0.088	0.000	0.000	0.000	0.000
43	A	123	TYR	0	-0.077	-0.042	20.604	0.021	0.021	0.000	0.000	0.000	0.000
44	A	124	ASN	0	-0.079	-0.034	25.861	0.007	0.007	0.000	0.000	0.000	0.000
45	A	125	GLY	0	0.023	0.023	27.129	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	126	GLU	-1	-0.914	-0.970	28.110	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	127	GLY	0	0.028	0.006	26.855	0.014	0.014	0.000	0.000	0.000	0.000
48	A	128	GLN	0	-0.035	-0.003	24.060	0.036	0.036	0.000	0.000	0.000	0.000
49	A	129	SER	0	0.014	-0.007	27.352	0.018	0.018	0.000	0.000	0.000	0.000
50	A	130	ARG	1	0.984	1.010	29.824	-0.022	-0.022	0.000	0.000	0.000	0.000
51	A	131	GLY	0	0.031	-0.002	27.229	0.012	0.012	0.000	0.000	0.000	0.000
52	A	132	SER	0	-0.019	-0.012	28.222	0.022	0.022	0.000	0.000	0.000	0.000
53	A	133	GLU	-1	-0.928	-0.966	30.158	0.038	0.038	0.000	0.000	0.000	0.000
54	A	134	ARG	1	0.847	0.918	28.850	-0.045	-0.045	0.000	0.000	0.000	0.000
55	A	135	HIS	0	0.026	0.016	26.679	0.010	0.010	0.000	0.000	0.000	0.000
56	A	136	GLN	0	-0.043	-0.016	30.202	0.006	0.006	0.000	0.000	0.000	0.000
57	A	137	VAL	0	0.053	0.053	33.369	0.003	0.003	0.000	0.000	0.000	0.000
58	A	138	TYR	0	-0.046	-0.024	28.220	0.013	0.013	0.000	0.000	0.000	0.000
59	A	139	ASN	0	-0.001	-0.023	31.499	0.017	0.017	0.000	0.000	0.000	0.000
60	A	140	ASP	-1	-0.847	-0.911	33.679	0.088	0.088	0.000	0.000	0.000	0.000
61	A	141	ALA	0	-0.005	0.003	34.479	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	142	LEU	0	-0.022	-0.006	31.147	0.004	0.004	0.000	0.000	0.000	0.000
63	A	143	ARG	1	0.817	0.895	34.787	-0.095	-0.095	0.000	0.000	0.000	0.000
64	A	144	ALA	0	-0.010	-0.005	37.792	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	145	ALA	0	0.011	0.010	36.256	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	146	LEU	0	-0.037	-0.031	34.577	0.002	0.002	0.000	0.000	0.000	0.000
67	A	147	SER	0	-0.053	-0.016	38.489	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	148	ASN	0	-0.076	-0.037	41.503	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	149	ASP	-1	-0.955	-0.962	40.776	0.119	0.119	0.000	0.000	0.000	0.000
70	A	150	ASP	-1	-0.863	-0.912	37.160	0.154	0.154	0.000	0.000	0.000	0.000
71	A	151	GLU	-1	-0.892	-0.948	37.582	0.161	0.161	0.000	0.000	0.000	0.000
72	A	152	ALA	0	-0.098	-0.051	32.724	0.016	0.016	0.000	0.000	0.000	0.000
73	A	153	PRO	0	0.053	0.023	33.173	0.001	0.001	0.000	0.000	0.000	0.000
74	A	154	PHE	0	0.013	-0.016	28.513	0.001	0.001	0.000	0.000	0.000	0.000
75	A	155	PHE	0	-0.009	-0.008	27.169	0.007	0.007	0.000	0.000	0.000	0.000
76	A	156	THR	0	0.008	-0.004	30.674	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	157	ALA	0	0.005	0.006	31.026	-0.009	-0.009	0.000	0.000	0.000	0.000
78	A	158	SER	0	-0.031	-0.029	27.424	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	159	THR	0	-0.036	-0.031	29.264	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	160	ALA	0	0.041	0.023	31.680	-0.010	-0.010	0.000	0.000	0.000	0.000
81	A	161	VAL	0	0.002	0.001	28.327	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	162	ILE	0	-0.056	-0.023	27.504	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	163	GLU	-1	-0.944	-0.990	30.402	0.100	0.100	0.000	0.000	0.000	0.000
84	A	164	ASP	-1	-0.960	-0.964	33.748	0.060	0.060	0.000	0.000	0.000	0.000
85	A	165	ALA	0	-0.082	-0.039	30.647	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	166	GLY	0	-0.014	0.002	32.613	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	167	PHE	0	-0.093	-0.039	27.767	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	168	SER	0	0.022	0.014	32.138	0.001	0.001	0.000	0.000	0.000	0.000
89	A	169	LEU	0	0.078	0.032	29.331	0.007	0.007	0.000	0.000	0.000	0.000
90	A	170	ARG	1	0.828	0.910	29.618	-0.120	-0.120	0.000	0.000	0.000	0.000
91	A	171	ARG	1	0.829	0.890	28.957	-0.172	-0.172	0.000	0.000	0.000	0.000
92	A	172	GLU	-1	-0.840	-0.900	30.653	0.191	0.191	0.000	0.000	0.000	0.000
93	A	173	PRO	0	-0.014	-0.001	27.707	0.015	0.015	0.000	0.000	0.000	0.000
94	A	174	LYS	1	0.838	0.926	23.179	-0.388	-0.388	0.000	0.000	0.000	0.000
95	A	175	THR	0	0.031	0.010	23.998	0.010	0.010	0.000	0.000	0.000	0.000
96	A	176	VAL	0	-0.074	-0.030	19.202	-0.013	-0.013	0.000	0.000	0.000	0.000
97	A	177	HIS	0	0.048	0.007	20.689	0.047	0.047	0.000	0.000	0.000	0.000
98	A	178	ALA	0	0.014	0.012	17.676	0.027	0.027	0.000	0.000	0.000	0.000
99	A	179	SER	0	-0.059	-0.028	18.758	0.012	0.012	0.000	0.000	0.000	0.000
100	A	180	GLY	0	0.029	0.019	19.084	-0.018	-0.018	0.000	0.000	0.000	0.000
101	A	181	GLY	0	0.014	0.007	15.106	0.042	0.042	0.000	0.000	0.000	0.000
102	A	182	SER	0	0.032	-0.014	10.017	-0.072	-0.072	0.000	0.000	0.000	0.000
103	A	183	ALA	0	0.009	-0.009	11.502	0.076	0.076	0.000	0.000	0.000	0.000
104	A	184	GLN	0	-0.017	0.007	12.319	-0.083	-0.083	0.000	0.000	0.000	0.000
105	A	185	LEU	0	0.035	0.026	14.481	-0.065	-0.065	0.000	0.000	0.000	0.000
106	A	186	GLY	0	0.063	0.016	12.134	-0.082	-0.082	0.000	0.000	0.000	0.000
107	A	187	GLN	0	-0.025	-0.020	13.168	-0.183	-0.183	0.000	0.000	0.000	0.000
108	A	188	THR	0	-0.027	-0.016	15.312	-0.128	-0.128	0.000	0.000	0.000	0.000
109	A	189	VAL	0	0.055	0.023	15.656	-0.076	-0.076	0.000	0.000	0.000	0.000
110	A	190	ALA	0	0.023	0.015	13.983	-0.085	-0.085	0.000	0.000	0.000	0.000
111	A	191	HIS	0	-0.018	0.009	16.092	-0.090	-0.090	0.000	0.000	0.000	0.000
112	A	192	ASP	-1	-0.808	-0.861	19.279	0.346	0.346	0.000	0.000	0.000	0.000
113	A	193	VAL	0	0.001	-0.016	16.842	-0.061	-0.061	0.000	0.000	0.000	0.000
114	A	194	ALA	0	-0.009	0.012	15.896	-0.052	-0.052	0.000	0.000	0.000	0.000
115	A	195	GLN	0	-0.090	-0.057	17.925	-0.061	-0.061	0.000	0.000	0.000	0.000
116	A	196	SER	0	0.015	-0.028	21.352	-0.021	-0.021	0.000	0.000	0.000	0.000
117	A	197	GLY	0	-0.062	-0.025	22.802	0.005	0.005	0.000	0.000	0.000	0.000
118	A	198	ARG	1	0.788	0.903	22.443	-0.240	-0.240	0.000	0.000	0.000	0.000
119	A	199	LYS	1	1.028	1.023	22.252	-0.065	-0.065	0.000	0.000	0.000	0.000
120	A	200	HIS	0	-0.003	-0.008	20.801	0.001	0.001	0.000	0.000	0.000	0.000
121	A	201	LEU	0	0.090	0.072	21.612	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	202	LEU	0	-0.064	-0.050	17.031	0.012	0.012	0.000	0.000	0.000	0.000
123	A	203	SER	0	0.016	0.021	20.580	-0.016	-0.016	0.000	0.000	0.000	0.000
124	A	204	LEU	0	0.005	0.001	15.069	0.030	0.030	0.000	0.000	0.000	0.000
125	A	205	ARG	1	0.876	0.932	19.166	-0.379	-0.379	0.000	0.000	0.000	0.000
126	A	206	PHE	0	0.031	0.003	16.273	0.033	0.033	0.000	0.000	0.000	0.000
127	A	207	ALA	0	0.006	-0.011	20.601	-0.055	-0.055	0.000	0.000	0.000	0.000
128	A	208	ASN	0	-0.054	-0.012	21.872	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	209	VAL	0	-0.002	-0.017	24.531	-0.024	-0.024	0.000	0.000	0.000	0.000
130	A	210	GLN	0	0.050	0.040	22.112	-0.014	-0.014	0.000	0.000	0.000	0.000
131	A	211	GLY	0	-0.030	-0.016	22.497	0.035	0.035	0.000	0.000	0.000	0.000
132	A	212	HIS	0	-0.031	-0.045	16.761	-0.047	-0.047	0.000	0.000	0.000	0.000
133	A	213	ALA	0	-0.001	0.001	19.818	0.037	0.037	0.000	0.000	0.000	0.000
134	A	214	ILE	0	0.034	0.028	14.965	0.001	0.001	0.000	0.000	0.000	0.000
135	A	215	ALA	0	0.019	0.010	18.082	-0.015	-0.015	0.000	0.000	0.000	0.000
136	A	216	CYS	0	-0.042	-0.005	16.699	0.017	0.017	0.000	0.000	0.000	0.000
137	A	217	SER	0	0.048	0.020	18.307	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	218	CYS	0	-0.041	0.004	18.544	-0.009	-0.009	0.000	0.000	0.000	0.000
139	A	219	GLU	-1	-0.823	-0.895	19.555	-0.060	-0.060	0.000	0.000	0.000	0.000
140	A	220	GLY	0	0.055	0.023	20.565	-0.030	-0.030	0.000	0.000	0.000	0.000
141	A	221	SER	0	-0.053	-0.038	16.925	0.041	0.041	0.000	0.000	0.000	0.000
142	A	222	GLN	0	-0.015	-0.010	15.939	0.049	0.049	0.000	0.000	0.000	0.000
143	A	223	PHE	0	-0.004	-0.005	12.636	0.035	0.035	0.000	0.000	0.000	0.000
144	A	224	LYS	1	0.872	0.940	13.879	0.055	0.055	0.000	0.000	0.000	0.000
145	A	225	LEU	0	-0.016	-0.011	12.104	0.089	0.089	0.000	0.000	0.000	0.000
146	A	226	PHE	0	0.077	0.036	14.131	-0.058	-0.058	0.000	0.000	0.000	0.000
147	A	227	ASP	-1	-0.705	-0.819	13.579	0.653	0.653	0.000	0.000	0.000	0.000
148	A	228	PRO	0	-0.003	0.002	15.502	-0.039	-0.039	0.000	0.000	0.000	0.000
149	A	229	ASN	0	0.028	0.006	15.096	-0.109	-0.109	0.000	0.000	0.000	0.000
150	A	230	LEU	0	-0.086	-0.039	9.879	0.026	0.026	0.000	0.000	0.000	0.000
151	A	231	GLY	0	0.088	0.066	12.793	-0.135	-0.135	0.000	0.000	0.000	0.000
152	A	232	GLU	-1	-0.761	-0.860	14.167	-0.056	-0.056	0.000	0.000	0.000	0.000
153	A	233	PHE	0	0.015	-0.009	7.527	-0.111	-0.111	0.000	0.000	0.000	0.000
154	A	234	GLN	0	-0.031	-0.025	10.329	0.116	0.116	0.000	0.000	0.000	0.000
155	A	235	SER	0	0.024	0.007	9.326	-0.146	-0.146	0.000	0.000	0.000	0.000
156	A	236	SER	0	0.017	0.025	10.807	0.070	0.070	0.000	0.000	0.000	0.000
157	A	237	ARG	1	0.923	0.923	12.698	-0.018	-0.018	0.000	0.000	0.000	0.000
158	A	238	SER	0	-0.052	-0.029	13.329	0.081	0.081	0.000	0.000	0.000	0.000
159	A	239	ALA	0	0.029	0.019	8.242	0.102	0.102	0.000	0.000	0.000	0.000
160	A	240	ALA	0	0.045	0.040	9.182	0.326	0.326	0.000	0.000	0.000	0.000
161	A	241	PRO	0	-0.021	-0.020	10.896	0.178	0.178	0.000	0.000	0.000	0.000
162	A	242	GLN	0	-0.038	-0.010	3.077	-4.939	-3.414	0.161	-0.866	-0.820	0.011
163	A	243	LEU	0	0.021	0.028	6.552	0.988	0.988	0.000	0.000	0.000	0.000
164	A	244	ILE	0	0.001	-0.002	7.824	0.140	0.140	0.000	0.000	0.000	0.000
165	A	245	LYS	1	0.821	0.910	7.665	-3.003	-3.003	0.000	0.000	0.000	0.000
166	A	246	GLY	0	0.011	0.010	5.183	0.168	0.168	0.000	0.000	0.000	0.000
167	A	247	LEU	0	0.009	0.012	5.844	-0.046	-0.046	0.000	0.000	0.000	0.000
168	A	248	ILE	0	-0.019	-0.014	8.900	-0.168	-0.168	0.000	0.000	0.000	0.000
169	A	249	ASP	-1	-0.754	-0.873	6.942	2.741	2.741	0.000	0.000	0.000	0.000
170	A	250	HIS	0	0.005	0.018	7.763	-0.207	-0.207	0.000	0.000	0.000	0.000
171	A	251	TYR	0	-0.005	-0.020	9.010	-0.275	-0.275	0.000	0.000	0.000	0.000
172	A	252	ASN	0	0.053	0.019	12.128	-0.275	-0.275	0.000	0.000	0.000	0.000
173	A	253	SER	0	-0.125	-0.066	10.191	-0.137	-0.137	0.000	0.000	0.000	0.000
174	A	254	LEU	0	-0.019	-0.005	12.254	-0.159	-0.159	0.000	0.000	0.000	0.000
175	A	255	ASN	0	-0.073	-0.040	14.682	-0.096	-0.096	0.000	0.000	0.000	0.000
176	A	256	TYR	0	-0.034	-0.002	16.076	-0.098	-0.098	0.000	0.000	0.000	0.000
177	A	257	ASP	-1	-0.888	-0.960	16.401	0.782	0.782	0.000	0.000	0.000	0.000
178	A	258	VAL	0	-0.019	0.016	14.505	-0.094	-0.094	0.000	0.000	0.000	0.000
179	A	259	ALA	0	0.059	0.037	17.411	0.023	0.023	0.000	0.000	0.000	0.000
180	A	260	CYS	0	-0.066	-0.044	20.142	-0.019	-0.019	0.000	0.000	0.000	0.000
181	A	261	VAL	0	0.014	0.017	16.522	0.017	0.017	0.000	0.000	0.000	0.000
182	A	262	ASN	0	-0.024	-0.019	19.889	-0.026	-0.026	0.000	0.000	0.000	0.000
183	A	263	GLH	0	-0.078	-0.078	20.688	-0.009	-0.009	0.000	0.000	0.000	0.000
184	A	264	PHE	0	0.079	0.040	23.109	-0.021	-0.021	0.000	0.000	0.000	0.000
185	A	265	ARG	1	0.921	0.964	25.096	-0.197	-0.197	0.000	0.000	0.000	0.000
186	A	266	VAL	0	0.044	0.021	26.002	-0.012	-0.012	0.000	0.000	0.000	0.000
187	A	267	SER	0	-0.033	-0.028	27.596	0.001	0.001	0.000	0.000	0.000	0.000
188	A	268	VAL	0	0.045	0.037	30.076	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:81:SER)