FMO DATABASE

FMODB ID: 2N34R

Calculation Name: 2ERF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2ERF

Chain ID: A

ChEMBL ID:

UniProt ID: P07996

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	OptHSide
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	208
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2423334.725298
FMO2-HF: Nuclear repulsion	2343767.646301
FMO2-HF: Total energy	-79567.078997
FMO2-MP2: Total energy	-79801.800433

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:7:GLY)

Summations of interaction energy for fragment #1(A:7:GLY)

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.
-7.278	-2.627	4.483	-4.604	-4.533	-0.036

Interaction energy analysis for fragmet #1(A:7:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.012 / q_NPA : -0.007

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	9	ASP	-1	-0.904	-0.943	3.797	-2.530	-1.551	-0.011	-0.544	-0.424	0.001
4	A	10	ASN	0	-0.071	-0.038	5.922	0.045	0.045	0.000	0.000	0.000	0.000
5	A	11	SER	0	0.027	0.004	2.610	-1.765	-0.461	1.094	-1.268	-1.131	-0.006
6	A	12	VAL	0	0.001	0.001	4.473	0.032	0.187	-0.001	-0.011	-0.143	0.000
7	A	13	PHE	0	0.014	0.010	6.925	0.184	0.184	0.000	0.000	0.000	0.000
8	A	14	ASP	-1	-0.773	-0.872	10.621	-0.258	-0.258	0.000	0.000	0.000	0.000
9	A	15	ILE	0	0.033	0.003	13.278	0.033	0.033	0.000	0.000	0.000	0.000
10	A	16	PHE	0	0.016	-0.007	16.325	0.030	0.030	0.000	0.000	0.000	0.000
11	A	17	GLU	-1	-0.995	-0.989	14.633	-0.362	-0.362	0.000	0.000	0.000	0.000
12	A	18	LEU	0	-0.003	-0.004	13.393	0.024	0.024	0.000	0.000	0.000	0.000
13	A	19	THR	0	-0.052	-0.020	17.656	0.030	0.030	0.000	0.000	0.000	0.000
14	A	20	GLY	0	0.025	0.015	20.680	0.021	0.021	0.000	0.000	0.000	0.000
15	A	21	ALA	0	0.001	0.000	22.551	0.020	0.020	0.000	0.000	0.000	0.000
16	A	22	ALA	0	-0.001	0.003	22.703	0.016	0.016	0.000	0.000	0.000	0.000
17	A	23	ARG	1	0.940	0.961	20.651	0.214	0.214	0.000	0.000	0.000	0.000
18	A	24	LYS	1	0.979	1.004	26.634	0.120	0.120	0.000	0.000	0.000	0.000
19	A	25	GLY	0	-0.005	-0.016	28.859	0.000	0.000	0.000	0.000	0.000	0.000
20	A	26	SER	0	-0.019	-0.015	30.968	0.005	0.005	0.000	0.000	0.000	0.000
21	A	27	GLY	0	0.089	0.051	29.972	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	28	ARG	1	0.837	0.928	26.830	0.117	0.117	0.000	0.000	0.000	0.000
23	A	29	ARG	1	1.002	1.023	30.106	0.063	0.063	0.000	0.000	0.000	0.000
24	A	30	LEU	0	-0.024	0.001	25.598	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	31	VAL	0	-0.079	-0.050	27.226	0.011	0.011	0.000	0.000	0.000	0.000
26	A	32	LYS	1	0.987	0.984	26.462	0.056	0.056	0.000	0.000	0.000	0.000
27	A	33	GLY	0	0.039	0.005	23.762	0.002	0.002	0.000	0.000	0.000	0.000
28	A	34	PRO	0	-0.045	-0.019	21.225	0.002	0.002	0.000	0.000	0.000	0.000
29	A	35	ASP	-1	-0.696	-0.772	17.472	-0.149	-0.149	0.000	0.000	0.000	0.000
30	A	36	PRO	0	-0.029	-0.016	20.557	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	37	SER	0	-0.089	-0.067	18.549	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	38	SER	0	0.004	-0.012	17.992	-0.015	-0.015	0.000	0.000	0.000	0.000
33	A	39	PRO	0	-0.042	-0.018	19.952	0.018	0.018	0.000	0.000	0.000	0.000
34	A	40	ALA	0	0.015	0.016	21.405	-0.011	-0.011	0.000	0.000	0.000	0.000
35	A	41	PHE	0	-0.002	-0.018	20.693	0.008	0.008	0.000	0.000	0.000	0.000
36	A	42	ARG	1	0.948	0.974	25.613	0.065	0.065	0.000	0.000	0.000	0.000
37	A	43	ILE	0	-0.009	-0.012	25.411	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	44	GLU	-1	-0.965	-0.990	29.483	-0.066	-0.066	0.000	0.000	0.000	0.000
39	A	45	ASP	-1	-0.816	-0.914	31.896	-0.070	-0.070	0.000	0.000	0.000	0.000
40	A	46	ALA	0	0.011	-0.003	28.056	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	47	ASN	0	-0.067	-0.040	28.830	-0.009	-0.009	0.000	0.000	0.000	0.000
42	A	48	LEU	0	-0.032	-0.018	30.739	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	49	ILE	0	-0.034	0.001	24.666	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	50	PRO	0	-0.027	-0.005	24.735	0.004	0.004	0.000	0.000	0.000	0.000
45	A	51	PRO	0	-0.010	-0.007	23.458	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	52	VAL	0	0.008	-0.002	16.782	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	53	PRO	0	-0.010	0.006	19.178	0.019	0.019	0.000	0.000	0.000	0.000
48	A	54	ASP	-1	-0.810	-0.910	19.162	-0.181	-0.181	0.000	0.000	0.000	0.000
49	A	55	ASP	-1	-0.818	-0.909	18.236	-0.317	-0.317	0.000	0.000	0.000	0.000
50	A	56	LYS	1	0.830	0.905	14.362	0.407	0.407	0.000	0.000	0.000	0.000
51	A	57	PHE	0	-0.001	-0.001	14.306	-0.033	-0.033	0.000	0.000	0.000	0.000
52	A	58	GLN	0	0.027	-0.008	15.257	0.012	0.012	0.000	0.000	0.000	0.000
53	A	59	ASP	-1	-0.851	-0.912	11.322	-0.477	-0.477	0.000	0.000	0.000	0.000
54	A	60	LEU	0	-0.037	-0.008	10.534	-0.028	-0.028	0.000	0.000	0.000	0.000
55	A	61	VAL	0	-0.050	-0.025	11.417	0.038	0.038	0.000	0.000	0.000	0.000
56	A	62	ASP	-1	-0.757	-0.858	12.243	-0.161	-0.161	0.000	0.000	0.000	0.000
57	A	63	ALA	0	0.024	0.043	7.230	0.061	0.061	0.000	0.000	0.000	0.000
58	A	64	VAL	0	-0.011	0.003	8.925	0.119	0.119	0.000	0.000	0.000	0.000
59	A	65	ARG	1	0.741	0.849	11.092	0.208	0.208	0.000	0.000	0.000	0.000
60	A	66	THR	0	-0.106	-0.069	8.679	0.038	0.038	0.000	0.000	0.000	0.000
61	A	67	GLU	-1	-0.837	-0.912	5.912	0.584	0.584	0.000	0.000	0.000	0.000
62	A	68	LYS	1	0.893	0.954	9.369	-0.063	-0.063	0.000	0.000	0.000	0.000
63	A	69	GLY	0	0.031	0.008	11.609	0.019	0.019	0.000	0.000	0.000	0.000
64	A	70	PHE	0	0.025	0.004	9.310	-0.041	-0.041	0.000	0.000	0.000	0.000
65	A	71	LEU	0	0.007	0.026	7.867	0.077	0.077	0.000	0.000	0.000	0.000
66	A	72	LEU	0	-0.051	-0.024	9.959	-0.119	-0.119	0.000	0.000	0.000	0.000
67	A	73	LEU	0	0.009	0.017	9.805	0.058	0.058	0.000	0.000	0.000	0.000
68	A	74	ALA	0	0.022	0.000	13.564	-0.029	-0.029	0.000	0.000	0.000	0.000
69	A	75	SER	0	0.017	0.035	17.066	0.022	0.022	0.000	0.000	0.000	0.000
70	A	76	LEU	0	-0.034	-0.028	19.932	-0.012	-0.012	0.000	0.000	0.000	0.000
71	A	77	ARG	1	0.893	0.962	23.313	0.051	0.051	0.000	0.000	0.000	0.000
72	A	78	GLN	0	0.012	0.025	26.959	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	79	MET	0	-0.026	-0.009	28.854	0.007	0.007	0.000	0.000	0.000	0.000
74	A	80	LYS	1	0.975	0.992	32.314	0.019	0.019	0.000	0.000	0.000	0.000
75	A	81	LYS	1	0.978	0.991	33.950	0.012	0.012	0.000	0.000	0.000	0.000
76	A	82	THR	0	-0.021	-0.007	31.876	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	83	ARG	1	0.837	0.903	30.478	0.036	0.036	0.000	0.000	0.000	0.000
78	A	84	GLY	0	0.009	0.006	28.350	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	85	THR	0	-0.014	-0.014	24.572	0.001	0.001	0.000	0.000	0.000	0.000
80	A	86	LEU	0	-0.025	-0.017	20.337	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	87	LEU	0	0.006	0.002	16.884	-0.017	-0.017	0.000	0.000	0.000	0.000
82	A	88	ALA	0	0.024	0.008	21.607	0.015	0.015	0.000	0.000	0.000	0.000
83	A	89	LEU	0	-0.041	0.003	18.286	-0.014	-0.014	0.000	0.000	0.000	0.000
84	A	90	GLU	-1	-0.793	-0.883	22.461	-0.088	-0.088	0.000	0.000	0.000	0.000
85	A	91	ARG	1	0.995	0.995	25.773	0.058	0.058	0.000	0.000	0.000	0.000
86	A	92	LYS	1	0.746	0.843	24.711	0.141	0.141	0.000	0.000	0.000	0.000
87	A	93	ASP	-1	-0.845	-0.886	29.110	-0.068	-0.068	0.000	0.000	0.000	0.000
88	A	94	HIS	0	-0.038	-0.028	31.343	0.005	0.005	0.000	0.000	0.000	0.000
89	A	95	SER	0	-0.074	-0.051	32.033	0.004	0.004	0.000	0.000	0.000	0.000
90	A	96	GLY	0	0.032	0.014	30.827	0.005	0.005	0.000	0.000	0.000	0.000
91	A	97	GLN	0	-0.037	-0.003	25.838	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	98	VAL	0	0.008	-0.013	22.403	0.008	0.008	0.000	0.000	0.000	0.000
93	A	99	PHE	0	0.057	0.018	17.726	0.004	0.004	0.000	0.000	0.000	0.000
94	A	100	SER	0	-0.033	-0.023	22.337	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	101	VAL	0	0.058	0.053	18.583	0.010	0.010	0.000	0.000	0.000	0.000
96	A	102	VAL	0	-0.020	-0.019	22.061	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	103	SER	0	0.034	0.017	24.379	0.010	0.010	0.000	0.000	0.000	0.000
98	A	104	ASN	0	0.024	-0.019	25.872	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	105	GLY	0	0.050	0.009	29.285	0.005	0.005	0.000	0.000	0.000	0.000
100	A	106	LYS	1	0.766	0.864	31.440	0.032	0.032	0.000	0.000	0.000	0.000
101	A	107	ALA	0	0.011	0.013	31.661	0.002	0.002	0.000	0.000	0.000	0.000
102	A	108	GLY	0	-0.038	-0.008	30.727	0.003	0.003	0.000	0.000	0.000	0.000
103	A	109	THR	0	0.034	-0.005	27.746	0.003	0.003	0.000	0.000	0.000	0.000
104	A	110	LEU	0	-0.027	-0.011	20.150	-0.009	-0.009	0.000	0.000	0.000	0.000
105	A	111	ASP	-1	-0.782	-0.841	24.703	-0.014	-0.014	0.000	0.000	0.000	0.000
106	A	112	LEU	0	-0.002	0.000	19.955	-0.013	-0.013	0.000	0.000	0.000	0.000
107	A	113	SER	0	0.021	0.010	23.365	0.011	0.011	0.000	0.000	0.000	0.000
108	A	114	LEU	0	0.024	0.010	20.243	-0.012	-0.012	0.000	0.000	0.000	0.000
109	A	115	THR	0	-0.056	-0.034	24.328	0.009	0.009	0.000	0.000	0.000	0.000
110	A	116	VAL	0	0.040	0.019	24.197	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	117	GLN	0	-0.016	-0.013	26.922	0.000	0.000	0.000	0.000	0.000	0.000
112	A	118	GLY	0	-0.005	-0.010	29.910	0.004	0.004	0.000	0.000	0.000	0.000
113	A	119	LYS	1	0.916	0.970	30.603	0.016	0.016	0.000	0.000	0.000	0.000
114	A	120	GLN	0	0.021	0.012	29.181	0.000	0.000	0.000	0.000	0.000	0.000
115	A	121	HIS	1	0.796	0.881	26.678	0.015	0.015	0.000	0.000	0.000	0.000
116	A	122	VAL	0	0.001	-0.008	26.829	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	123	VAL	0	0.012	0.024	24.554	0.004	0.004	0.000	0.000	0.000	0.000
118	A	124	SER	0	-0.006	-0.026	25.997	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	125	VAL	0	-0.022	-0.009	21.750	0.006	0.006	0.000	0.000	0.000	0.000
120	A	126	GLU	-1	-0.859	-0.953	25.208	0.000	0.000	0.000	0.000	0.000	0.000
121	A	127	GLU	-1	-0.891	-0.938	27.060	0.031	0.031	0.000	0.000	0.000	0.000
122	A	128	ALA	0	0.025	0.020	24.566	0.003	0.003	0.000	0.000	0.000	0.000
123	A	129	LEU	0	-0.024	-0.006	26.487	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	130	LEU	0	0.046	0.021	22.777	0.000	0.000	0.000	0.000	0.000	0.000
125	A	131	ALA	0	-0.058	-0.009	26.686	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	132	THR	0	0.048	0.003	28.778	0.003	0.003	0.000	0.000	0.000	0.000
127	A	133	GLY	0	-0.066	-0.035	30.824	0.003	0.003	0.000	0.000	0.000	0.000
128	A	134	GLN	0	-0.014	-0.021	29.627	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	135	TRP	0	-0.045	-0.027	23.075	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	136	LYS	1	0.901	0.964	23.417	0.012	0.012	0.000	0.000	0.000	0.000
131	A	137	SER	0	-0.020	-0.007	17.954	-0.016	-0.016	0.000	0.000	0.000	0.000
132	A	138	ILE	0	-0.013	-0.006	17.696	0.018	0.018	0.000	0.000	0.000	0.000
133	A	139	THR	0	0.029	0.008	12.293	-0.030	-0.030	0.000	0.000	0.000	0.000
134	A	140	LEU	0	-0.024	-0.010	14.356	0.030	0.030	0.000	0.000	0.000	0.000
135	A	141	PHE	0	0.018	0.001	9.725	-0.031	-0.031	0.000	0.000	0.000	0.000
136	A	142	VAL	0	0.016	0.001	13.095	0.011	0.011	0.000	0.000	0.000	0.000
137	A	143	GLN	0	0.001	0.006	10.922	0.006	0.006	0.000	0.000	0.000	0.000
138	A	144	GLU	-1	-0.852	-0.925	14.784	0.098	0.098	0.000	0.000	0.000	0.000
139	A	145	ASP	-1	-0.860	-0.927	17.352	0.055	0.055	0.000	0.000	0.000	0.000
140	A	146	ARG	1	0.935	0.983	16.954	-0.141	-0.141	0.000	0.000	0.000	0.000
141	A	147	ALA	0	-0.001	0.001	17.579	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	148	GLN	0	-0.018	-0.018	16.380	0.028	0.028	0.000	0.000	0.000	0.000
143	A	149	LEU	0	-0.036	-0.014	16.704	-0.012	-0.012	0.000	0.000	0.000	0.000
144	A	150	TYR	0	0.032	0.009	15.274	0.018	0.018	0.000	0.000	0.000	0.000
145	A	151	ILE	0	-0.034	-0.026	18.513	-0.023	-0.023	0.000	0.000	0.000	0.000
146	A	152	ASP	-1	-0.786	-0.890	20.375	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	153	CYS	0	-0.142	-0.057	14.382	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	154	GLU	-1	-0.915	-0.956	20.812	0.040	0.040	0.000	0.000	0.000	0.000
149	A	155	LYS	1	0.735	0.862	22.293	-0.028	-0.028	0.000	0.000	0.000	0.000
150	A	156	MET	0	-0.006	-0.004	19.511	0.006	0.006	0.000	0.000	0.000	0.000
151	A	157	GLU	-1	-0.813	-0.865	21.575	0.043	0.043	0.000	0.000	0.000	0.000
152	A	158	ASN	0	-0.011	-0.030	20.500	0.008	0.008	0.000	0.000	0.000	0.000
153	A	159	ALA	0	-0.001	0.005	21.972	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	160	GLU	-1	-0.936	-0.958	22.199	0.061	0.061	0.000	0.000	0.000	0.000
155	A	161	LEU	0	-0.065	-0.042	19.489	-0.012	-0.012	0.000	0.000	0.000	0.000
156	A	162	ASP	-1	-0.819	-0.893	23.934	0.012	0.012	0.000	0.000	0.000	0.000
157	A	163	VAL	0	-0.048	-0.028	23.052	0.000	0.000	0.000	0.000	0.000	0.000
158	A	164	PRO	0	0.029	0.024	19.395	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	165	ILE	0	0.033	0.037	15.249	-0.018	-0.018	0.000	0.000	0.000	0.000
160	A	166	GLN	0	-0.004	-0.041	15.414	-0.026	-0.026	0.000	0.000	0.000	0.000
161	A	167	SER	0	-0.092	-0.061	17.089	-0.011	-0.011	0.000	0.000	0.000	0.000
162	A	168	VAL	0	-0.040	-0.020	19.961	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	169	PHE	0	-0.017	0.002	15.174	-0.013	-0.013	0.000	0.000	0.000	0.000
164	A	170	THR	0	0.026	-0.002	17.124	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	171	ARG	1	0.983	0.957	18.074	0.072	0.072	0.000	0.000	0.000	0.000
166	A	172	ASP	-1	-0.817	-0.877	19.223	-0.131	-0.131	0.000	0.000	0.000	0.000
167	A	173	LEU	0	-0.032	0.010	18.737	0.004	0.004	0.000	0.000	0.000	0.000
168	A	174	ALA	0	0.039	0.016	19.102	0.006	0.006	0.000	0.000	0.000	0.000
169	A	175	SER	0	-0.048	-0.037	21.120	0.006	0.006	0.000	0.000	0.000	0.000
170	A	176	ILE	0	-0.034	-0.015	24.266	0.010	0.010	0.000	0.000	0.000	0.000
171	A	177	ALA	0	-0.024	-0.013	22.892	0.010	0.010	0.000	0.000	0.000	0.000
172	A	178	ARG	1	0.983	0.991	22.193	0.116	0.116	0.000	0.000	0.000	0.000
173	A	179	LEU	0	0.010	0.027	16.695	0.015	0.015	0.000	0.000	0.000	0.000
174	A	180	ARG	1	0.782	0.879	20.784	0.114	0.114	0.000	0.000	0.000	0.000
175	A	181	ILE	0	0.057	0.018	19.338	0.002	0.002	0.000	0.000	0.000	0.000
176	A	182	ALA	0	-0.046	-0.030	22.676	0.010	0.010	0.000	0.000	0.000	0.000
177	A	183	LYS	1	0.850	0.917	25.204	0.101	0.101	0.000	0.000	0.000	0.000
178	A	184	GLY	0	0.018	-0.002	26.396	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	185	GLY	0	0.005	0.013	28.565	0.004	0.004	0.000	0.000	0.000	0.000
180	A	186	VAL	0	-0.008	0.004	31.302	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	187	ASN	0	-0.043	-0.037	34.943	0.001	0.001	0.000	0.000	0.000	0.000
182	A	188	ASP	-1	-0.743	-0.829	30.518	-0.042	-0.042	0.000	0.000	0.000	0.000
183	A	189	ASN	0	0.036	0.017	29.343	-0.007	-0.007	0.000	0.000	0.000	0.000
184	A	190	PHE	0	-0.006	-0.005	25.625	0.006	0.006	0.000	0.000	0.000	0.000
185	A	191	GLN	0	0.011	0.009	28.457	0.001	0.001	0.000	0.000	0.000	0.000
186	A	192	GLY	0	0.008	-0.008	29.268	0.006	0.006	0.000	0.000	0.000	0.000
187	A	193	VAL	0	-0.094	-0.046	25.601	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	194	LEU	0	0.039	0.031	21.677	0.005	0.005	0.000	0.000	0.000	0.000
189	A	195	GLN	0	0.022	-0.012	19.252	0.012	0.012	0.000	0.000	0.000	0.000
190	A	196	ASN	0	-0.020	-0.022	15.360	-0.009	-0.009	0.000	0.000	0.000	0.000
191	A	197	VAL	0	0.010	0.011	15.422	0.004	0.004	0.000	0.000	0.000	0.000
192	A	198	ARG	1	0.840	0.899	10.771	0.335	0.335	0.000	0.000	0.000	0.000
193	A	199	PHE	0	0.018	0.013	9.981	0.079	0.079	0.000	0.000	0.000	0.000
194	A	200	VAL	0	-0.033	-0.021	4.502	-0.171	-0.148	-0.001	-0.003	-0.019	0.000
195	A	201	PHE	0	-0.013	-0.003	3.961	0.164	0.316	0.000	-0.064	-0.088	0.000
196	A	202	GLY	0	0.007	-0.017	2.366	-5.669	-3.833	3.332	-2.966	-2.203	-0.028
197	A	203	THR	0	-0.052	-0.027	3.258	1.095	1.299	0.071	0.258	-0.534	-0.003
198	A	204	THR	0	0.003	-0.017	4.799	-0.339	-0.341	-0.001	-0.006	0.009	0.000
199	A	205	PRO	0	0.038	0.002	8.591	-0.055	-0.055	0.000	0.000	0.000	0.000
200	A	206	GLU	-1	-0.868	-0.914	11.390	0.348	0.348	0.000	0.000	0.000	0.000
201	A	207	ASP	-1	-0.816	-0.890	8.168	0.982	0.982	0.000	0.000	0.000	0.000
202	A	208	ILE	0	-0.004	0.001	7.567	-0.078	-0.078	0.000	0.000	0.000	0.000
203	A	209	LEU	0	0.022	0.009	10.704	-0.043	-0.043	0.000	0.000	0.000	0.000
204	A	210	ARG	1	0.843	0.916	13.667	-0.336	-0.336	0.000	0.000	0.000	0.000
205	A	211	ASN	0	-0.036	-0.010	9.713	-0.023	-0.023	0.000	0.000	0.000	0.000
206	A	212	LYS	1	0.851	0.911	13.698	-0.161	-0.161	0.000	0.000	0.000	0.000
207	A	213	GLY	0	-0.002	0.004	13.447	-0.031	-0.031	0.000	0.000	0.000	0.000
208	A	215	SER	0	0.031	0.002	16.487	-0.001	-0.001	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:7:GLY)