FMO DATABASE

FMODB ID: 53R1Z

Calculation Name: 1EQ6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1EQ6

Chain ID: A

ChEMBL ID:

UniProt ID: P47123

Base Structure: X-ray

Registration Date: 2023-03-13

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	189
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2054047.787264
FMO2-HF: Nuclear repulsion	1980151.969817
FMO2-HF: Total energy	-73895.817447
FMO2-MP2: Total energy	-74113.04838

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:30:SER)

Summations of interaction energy for fragment #1(A:30: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.
-14.189	-8.863	0.475	-2.797	-3.002	-0.01

Interaction energy analysis for fragmet #1(A:30:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.005 / 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	32	ASN	0	-0.057	-0.039	3.423	-1.668	1.358	0.011	-1.610	-1.426	0.005
4	A	33	ASN	0	-0.003	-0.028	6.107	0.262	0.262	0.000	0.000	0.000	0.000
5	A	34	LYS	1	0.928	0.960	9.102	1.252	1.252	0.000	0.000	0.000	0.000
6	A	35	GLU	-1	-0.935	-0.970	12.356	-0.429	-0.429	0.000	0.000	0.000	0.000
7	A	36	VAL	0	-0.049	-0.014	15.173	-0.023	-0.023	0.000	0.000	0.000	0.000
8	A	37	GLU	-1	-0.926	-0.975	18.297	-0.278	-0.278	0.000	0.000	0.000	0.000
9	A	38	LEU	0	-0.034	-0.025	20.356	-0.012	-0.012	0.000	0.000	0.000	0.000
10	A	39	TYR	0	-0.004	-0.055	23.536	0.015	0.015	0.000	0.000	0.000	0.000
11	A	40	GLY	0	-0.022	-0.014	27.307	0.016	0.016	0.000	0.000	0.000	0.000
12	A	41	GLY	0	0.035	0.026	24.953	0.004	0.004	0.000	0.000	0.000	0.000
13	A	42	ALA	0	-0.048	-0.010	25.869	0.006	0.006	0.000	0.000	0.000	0.000
14	A	43	ILE	0	-0.015	-0.006	21.823	0.021	0.021	0.000	0.000	0.000	0.000
15	A	44	THR	0	0.030	0.039	18.931	-0.015	-0.015	0.000	0.000	0.000	0.000
16	A	45	THR	0	0.007	-0.005	16.300	0.020	0.020	0.000	0.000	0.000	0.000
17	A	46	VAL	0	-0.052	-0.017	11.011	-0.046	-0.046	0.000	0.000	0.000	0.000
18	A	47	VAL	0	0.027	0.021	13.396	0.071	0.071	0.000	0.000	0.000	0.000
19	A	48	PRO	0	0.047	0.024	9.908	-0.117	-0.117	0.000	0.000	0.000	0.000
20	A	49	PRO	0	-0.029	-0.009	9.528	0.297	0.297	0.000	0.000	0.000	0.000
21	A	50	GLY	0	0.055	0.012	12.630	-0.081	-0.081	0.000	0.000	0.000	0.000
22	A	51	PHE	0	-0.007	0.018	12.516	0.102	0.102	0.000	0.000	0.000	0.000
23	A	52	ILE	0	-0.032	-0.015	16.572	0.010	0.010	0.000	0.000	0.000	0.000
24	A	53	ASP	-1	-0.762	-0.833	20.295	-0.352	-0.352	0.000	0.000	0.000	0.000
25	A	54	ALA	0	-0.010	-0.029	22.589	0.018	0.018	0.000	0.000	0.000	0.000
26	A	55	SER	0	0.021	-0.015	25.076	0.031	0.031	0.000	0.000	0.000	0.000
27	A	56	THR	0	-0.088	-0.046	25.309	0.019	0.019	0.000	0.000	0.000	0.000
28	A	57	LEU	0	-0.094	-0.055	25.938	0.018	0.018	0.000	0.000	0.000	0.000
29	A	58	ARG	1	0.815	0.890	29.341	0.262	0.262	0.000	0.000	0.000	0.000
30	A	59	GLU	-1	-0.899	-0.932	30.135	-0.168	-0.168	0.000	0.000	0.000	0.000
31	A	60	VAL	0	-0.037	-0.010	27.251	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	61	PRO	0	0.005	-0.008	29.570	0.007	0.007	0.000	0.000	0.000	0.000
33	A	62	ASP	-1	-0.870	-0.937	30.544	-0.149	-0.149	0.000	0.000	0.000	0.000
34	A	63	THR	0	-0.056	-0.023	30.224	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	64	GLN	0	-0.094	-0.043	26.640	-0.015	-0.015	0.000	0.000	0.000	0.000
36	A	65	GLU	-1	-0.788	-0.857	23.112	-0.296	-0.296	0.000	0.000	0.000	0.000
37	A	66	VAL	0	-0.018	-0.018	22.569	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	67	TYR	0	0.035	0.019	18.354	-0.040	-0.040	0.000	0.000	0.000	0.000
39	A	68	VAL	0	-0.022	-0.017	19.224	0.011	0.011	0.000	0.000	0.000	0.000
40	A	69	ASN	0	-0.063	-0.022	13.366	-0.053	-0.053	0.000	0.000	0.000	0.000
41	A	70	SER	0	-0.059	-0.048	16.904	0.083	0.083	0.000	0.000	0.000	0.000
42	A	71	ARG	1	0.779	0.873	8.951	1.941	1.941	0.000	0.000	0.000	0.000
43	A	72	ARG	1	0.794	0.858	16.438	0.614	0.614	0.000	0.000	0.000	0.000
44	A	73	ASP	-1	-0.885	-0.954	16.284	-0.545	-0.545	0.000	0.000	0.000	0.000
45	A	74	GLU	-1	-0.943	-0.953	16.093	-0.510	-0.510	0.000	0.000	0.000	0.000
46	A	75	GLU	-1	-0.909	-0.928	13.853	-0.954	-0.954	0.000	0.000	0.000	0.000
47	A	76	GLU	-1	-0.931	-0.964	10.666	-0.799	-0.799	0.000	0.000	0.000	0.000
48	A	77	PHE	0	-0.049	-0.032	7.530	-0.062	-0.062	0.000	0.000	0.000	0.000
49	A	78	GLU	-1	-0.880	-0.943	3.298	-2.770	-2.273	0.031	-0.119	-0.409	-0.001
50	A	79	ASP	-1	-0.911	-0.939	2.603	-10.692	-9.059	0.435	-1.059	-1.009	-0.014
51	A	80	GLY	0	0.006	0.002	4.995	0.697	0.786	-0.001	-0.002	-0.086	0.000
52	A	81	LEU	0	-0.060	-0.035	6.484	0.631	0.631	0.000	0.000	0.000	0.000
53	A	82	ALA	0	-0.016	-0.016	9.583	-0.040	-0.040	0.000	0.000	0.000	0.000
54	A	83	THR	0	0.000	-0.008	12.755	-0.111	-0.111	0.000	0.000	0.000	0.000
55	A	84	ASN	0	0.001	0.005	15.687	0.006	0.006	0.000	0.000	0.000	0.000
56	A	85	GLU	-1	-0.738	-0.850	12.946	-0.758	-0.758	0.000	0.000	0.000	0.000
57	A	86	SER	0	-0.023	-0.013	16.709	-0.015	-0.015	0.000	0.000	0.000	0.000
58	A	87	ILE	0	-0.015	-0.013	14.421	0.024	0.024	0.000	0.000	0.000	0.000
59	A	88	ILE	0	0.028	0.021	18.732	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	89	VAL	0	-0.040	-0.015	20.195	0.016	0.016	0.000	0.000	0.000	0.000
61	A	90	ASP	-1	-0.760	-0.893	22.641	-0.145	-0.145	0.000	0.000	0.000	0.000
62	A	91	LEU	0	-0.066	-0.018	26.207	0.016	0.016	0.000	0.000	0.000	0.000
63	A	92	LEU	0	0.000	-0.002	28.454	0.005	0.005	0.000	0.000	0.000	0.000
64	A	93	GLU	-1	-0.871	-0.934	30.855	-0.048	-0.048	0.000	0.000	0.000	0.000
65	A	94	THR	0	-0.067	-0.034	32.203	0.004	0.004	0.000	0.000	0.000	0.000
66	A	95	VAL	0	-0.008	0.009	31.589	0.002	0.002	0.000	0.000	0.000	0.000
67	A	96	ASP	-1	-0.907	-0.943	34.085	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	97	LYS	1	0.869	0.930	33.137	-0.024	-0.024	0.000	0.000	0.000	0.000
69	A	98	SER	0	-0.002	-0.010	33.418	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	99	ASP	-1	-0.860	-0.926	30.825	0.097	0.097	0.000	0.000	0.000	0.000
71	A	100	LEU	0	-0.029	-0.005	24.175	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	101	LYS	1	0.887	0.942	26.486	-0.157	-0.157	0.000	0.000	0.000	0.000
73	A	102	GLU	-1	-0.938	-0.983	27.655	0.050	0.050	0.000	0.000	0.000	0.000
74	A	103	ALA	0	-0.013	-0.001	29.149	-0.010	-0.010	0.000	0.000	0.000	0.000
75	A	104	TRP	0	-0.029	-0.035	21.463	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	105	GLN	0	-0.023	-0.028	26.641	-0.012	-0.012	0.000	0.000	0.000	0.000
77	A	106	PHE	0	0.003	0.011	28.372	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	107	HIS	1	0.905	0.919	27.031	0.024	0.024	0.000	0.000	0.000	0.000
79	A	108	VAL	0	-0.016	0.001	24.064	-0.014	-0.014	0.000	0.000	0.000	0.000
80	A	109	GLU	-1	-0.883	-0.942	26.711	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	110	ASP	-1	-0.857	-0.921	30.150	-0.044	-0.044	0.000	0.000	0.000	0.000
82	A	111	LEU	0	-0.068	-0.028	23.965	-0.012	-0.012	0.000	0.000	0.000	0.000
83	A	112	THR	0	-0.021	-0.036	26.467	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	113	GLU	-1	-0.950	-0.974	28.743	-0.022	-0.022	0.000	0.000	0.000	0.000
85	A	114	LEU	0	-0.058	-0.010	29.230	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	115	ASN	0	-0.061	-0.025	27.021	-0.016	-0.016	0.000	0.000	0.000	0.000
87	A	116	GLY	0	-0.053	-0.029	31.213	0.004	0.004	0.000	0.000	0.000	0.000
88	A	117	THR	0	-0.029	-0.038	29.219	0.007	0.007	0.000	0.000	0.000	0.000
89	A	118	THR	0	-0.049	-0.029	32.138	0.001	0.001	0.000	0.000	0.000	0.000
90	A	119	LYS	1	0.942	0.971	31.540	-0.062	-0.062	0.000	0.000	0.000	0.000
91	A	120	TRP	0	0.012	-0.001	25.246	0.003	0.003	0.000	0.000	0.000	0.000
92	A	121	GLU	-1	-0.973	-0.983	24.460	0.153	0.153	0.000	0.000	0.000	0.000
93	A	122	ALA	0	0.007	-0.004	22.417	-0.014	-0.014	0.000	0.000	0.000	0.000
94	A	123	LEU	0	-0.033	-0.019	18.965	0.022	0.022	0.000	0.000	0.000	0.000
95	A	124	GLN	0	-0.017	-0.012	14.280	0.044	0.044	0.000	0.000	0.000	0.000
96	A	125	GLU	-1	-0.850	-0.924	18.854	0.121	0.121	0.000	0.000	0.000	0.000
97	A	126	ASP	-1	-0.836	-0.878	16.860	0.503	0.503	0.000	0.000	0.000	0.000
98	A	127	THR	0	-0.020	0.002	19.733	-0.052	-0.052	0.000	0.000	0.000	0.000
99	A	128	VAL	0	-0.043	-0.020	17.083	0.034	0.034	0.000	0.000	0.000	0.000
100	A	129	GLN	0	-0.031	-0.034	19.517	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	130	GLN	0	0.016	-0.009	22.672	-0.030	-0.030	0.000	0.000	0.000	0.000
102	A	131	GLY	0	0.006	0.004	26.182	-0.012	-0.012	0.000	0.000	0.000	0.000
103	A	132	THR	0	0.002	0.003	25.078	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	133	LYS	1	0.955	1.004	19.205	-0.022	-0.022	0.000	0.000	0.000	0.000
105	A	134	PHE	0	0.018	0.007	21.196	0.041	0.041	0.000	0.000	0.000	0.000
106	A	135	THR	0	0.012	-0.004	16.404	-0.033	-0.033	0.000	0.000	0.000	0.000
107	A	136	GLY	0	0.039	0.010	18.265	0.045	0.045	0.000	0.000	0.000	0.000
108	A	137	LEU	0	-0.056	-0.009	14.116	-0.058	-0.058	0.000	0.000	0.000	0.000
109	A	138	VAL	0	0.014	0.005	18.390	0.034	0.034	0.000	0.000	0.000	0.000
110	A	139	MET	0	0.015	0.014	21.591	-0.028	-0.028	0.000	0.000	0.000	0.000
111	A	140	GLU	-1	-0.786	-0.858	23.820	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	141	VAL	0	-0.030	-0.016	27.294	0.006	0.006	0.000	0.000	0.000	0.000
113	A	142	ALA	0	-0.058	-0.036	29.591	0.002	0.002	0.000	0.000	0.000	0.000
114	A	143	ASN	0	0.055	0.022	32.148	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	144	LYS	1	0.953	0.966	34.516	0.032	0.032	0.000	0.000	0.000	0.000
116	A	145	TRP	0	-0.052	-0.018	33.961	0.003	0.003	0.000	0.000	0.000	0.000
117	A	146	GLY	0	-0.035	-0.008	37.675	0.001	0.001	0.000	0.000	0.000	0.000
118	A	147	LYS	1	0.839	0.915	35.476	0.005	0.005	0.000	0.000	0.000	0.000
119	A	148	PRO	0	0.040	0.037	31.258	-0.009	-0.009	0.000	0.000	0.000	0.000
120	A	149	ASP	-1	-0.856	-0.916	29.389	0.021	0.021	0.000	0.000	0.000	0.000
121	A	150	LEU	0	-0.095	-0.058	31.000	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	151	ALA	0	-0.041	-0.026	29.595	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	152	GLN	0	-0.046	-0.034	21.906	0.009	0.009	0.000	0.000	0.000	0.000
124	A	153	THR	0	0.048	0.035	22.633	0.000	0.000	0.000	0.000	0.000	0.000
125	A	154	VAL	0	-0.002	-0.002	21.511	-0.026	-0.026	0.000	0.000	0.000	0.000
126	A	155	VAL	0	-0.013	0.003	17.641	0.030	0.030	0.000	0.000	0.000	0.000
127	A	156	ILE	0	0.016	-0.003	19.271	-0.047	-0.047	0.000	0.000	0.000	0.000
128	A	157	GLY	0	-0.009	0.006	16.483	0.055	0.055	0.000	0.000	0.000	0.000
129	A	158	VAL	0	0.033	0.009	17.511	-0.046	-0.046	0.000	0.000	0.000	0.000
130	A	159	ALA	0	-0.027	-0.017	17.906	0.051	0.051	0.000	0.000	0.000	0.000
131	A	160	LEU	0	-0.014	0.025	19.978	-0.024	-0.024	0.000	0.000	0.000	0.000
132	A	161	ILE	0	-0.035	-0.029	19.542	0.031	0.031	0.000	0.000	0.000	0.000
133	A	162	ARG	1	0.788	0.867	23.577	-0.021	-0.021	0.000	0.000	0.000	0.000
134	A	163	LEU	0	-0.032	-0.007	25.049	0.008	0.008	0.000	0.000	0.000	0.000
135	A	164	THR	0	0.025	-0.014	28.644	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	165	GLN	0	-0.068	-0.027	31.736	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	166	PHE	0	-0.021	-0.025	30.723	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	167	ASP	-1	-0.893	-0.923	33.374	-0.041	-0.041	0.000	0.000	0.000	0.000
139	A	168	THR	0	-0.016	0.001	28.755	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	169	ASP	-1	-0.750	-0.853	28.194	-0.010	-0.010	0.000	0.000	0.000	0.000
141	A	170	VAL	0	-0.012	-0.006	22.999	-0.011	-0.011	0.000	0.000	0.000	0.000
142	A	171	VAL	0	0.011	-0.004	23.567	0.021	0.021	0.000	0.000	0.000	0.000
143	A	172	ILE	0	-0.009	-0.002	17.537	-0.025	-0.025	0.000	0.000	0.000	0.000
144	A	173	SER	0	-0.014	-0.006	19.851	0.036	0.036	0.000	0.000	0.000	0.000
145	A	174	ILE	0	0.004	-0.005	13.911	-0.051	-0.051	0.000	0.000	0.000	0.000
146	A	175	ASN	0	-0.014	-0.006	17.749	0.078	0.078	0.000	0.000	0.000	0.000
147	A	176	VAL	0	0.026	0.001	15.123	-0.076	-0.076	0.000	0.000	0.000	0.000
148	A	177	PRO	0	-0.006	0.004	17.754	0.061	0.061	0.000	0.000	0.000	0.000
149	A	178	LEU	0	-0.012	-0.001	17.426	-0.034	-0.034	0.000	0.000	0.000	0.000
150	A	179	THR	0	0.037	0.032	17.621	0.009	0.009	0.000	0.000	0.000	0.000
151	A	180	LYS	1	0.968	0.967	20.224	0.046	0.046	0.000	0.000	0.000	0.000
152	A	181	GLU	-1	-0.889	-0.960	18.943	-0.057	-0.057	0.000	0.000	0.000	0.000
153	A	182	GLU	-1	-0.717	-0.807	14.741	-0.153	-0.153	0.000	0.000	0.000	0.000
154	A	183	ALA	0	0.039	0.019	18.729	0.034	0.034	0.000	0.000	0.000	0.000
155	A	184	SER	0	-0.133	-0.086	21.792	0.026	0.026	0.000	0.000	0.000	0.000
156	A	185	GLN	0	0.006	-0.010	15.885	-0.037	-0.037	0.000	0.000	0.000	0.000
157	A	186	ALA	0	0.064	0.036	20.732	0.026	0.026	0.000	0.000	0.000	0.000
158	A	187	SER	0	-0.019	-0.005	21.595	0.016	0.016	0.000	0.000	0.000	0.000
159	A	188	ASN	0	-0.105	-0.046	23.422	-0.008	-0.008	0.000	0.000	0.000	0.000
160	A	189	LYS	1	0.901	0.938	23.346	-0.165	-0.165	0.000	0.000	0.000	0.000
161	A	190	GLU	-1	-0.916	-0.943	18.758	0.344	0.344	0.000	0.000	0.000	0.000
162	A	191	LEU	0	0.017	0.002	13.837	-0.055	-0.055	0.000	0.000	0.000	0.000
163	A	192	PRO	0	-0.007	0.001	14.944	0.082	0.082	0.000	0.000	0.000	0.000
164	A	193	ALA	0	0.056	0.014	9.609	0.022	0.022	0.000	0.000	0.000	0.000
165	A	194	ARG	1	0.792	0.872	9.795	0.469	0.469	0.000	0.000	0.000	0.000
166	A	195	CYS	0	-0.015	-0.003	10.892	-0.118	-0.118	0.000	0.000	0.000	0.000
167	A	196	HIS	0	-0.009	0.003	7.725	-0.272	-0.272	0.000	0.000	0.000	0.000
168	A	197	ALA	0	-0.008	-0.008	7.087	0.180	0.180	0.000	0.000	0.000	0.000
169	A	198	VAL	0	0.048	0.016	7.990	-0.195	-0.195	0.000	0.000	0.000	0.000
170	A	199	TYR	0	-0.024	-0.025	10.952	-0.076	-0.076	0.000	0.000	0.000	0.000
171	A	200	GLN	0	-0.017	-0.011	4.011	0.559	0.640	-0.001	-0.007	-0.072	0.000
172	A	201	LEU	0	0.026	0.014	8.620	-0.071	-0.071	0.000	0.000	0.000	0.000
173	A	202	LEU	0	-0.013	0.003	9.552	0.033	0.033	0.000	0.000	0.000	0.000
174	A	203	GLN	0	-0.023	-0.024	11.296	0.133	0.133	0.000	0.000	0.000	0.000
175	A	204	GLU	-1	-0.866	-0.897	7.756	-1.076	-1.076	0.000	0.000	0.000	0.000
176	A	205	MET	0	-0.002	0.007	11.310	-0.019	-0.019	0.000	0.000	0.000	0.000
177	A	206	VAL	0	0.025	0.014	14.253	0.029	0.029	0.000	0.000	0.000	0.000
178	A	207	ARG	1	0.840	0.921	9.746	-0.289	-0.289	0.000	0.000	0.000	0.000
179	A	208	LYS	1	0.823	0.878	9.469	0.717	0.717	0.000	0.000	0.000	0.000
180	A	209	PHE	0	0.041	0.043	15.337	-0.036	-0.036	0.000	0.000	0.000	0.000
181	A	210	HIS	0	-0.078	-0.041	18.328	0.040	0.040	0.000	0.000	0.000	0.000
182	A	211	VAL	0	0.037	0.020	21.405	-0.018	-0.018	0.000	0.000	0.000	0.000
183	A	212	VAL	0	-0.059	-0.027	23.504	0.016	0.016	0.000	0.000	0.000	0.000
184	A	213	ASP	-1	-0.858	-0.916	25.979	-0.121	-0.121	0.000	0.000	0.000	0.000
185	A	214	THR	0	-0.023	-0.022	29.501	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	215	SER	0	-0.122	-0.062	31.347	0.007	0.007	0.000	0.000	0.000	0.000
187	A	216	LEU	0	0.008	0.010	28.420	0.001	0.001	0.000	0.000	0.000	0.000
188	A	217	PHE	0	-0.034	-0.023	27.996	0.002	0.002	0.000	0.000	0.000	0.000
189	A	218	ALA	0	-0.005	0.003	33.877	0.005	0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:30:SER)