FMO DATABASE

FMODB ID: 896MY

Calculation Name: 2D7J-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2D7J

Chain ID: A

ChEMBL ID:

UniProt ID: O59071

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	-2212293.282612
FMO2-HF: Nuclear repulsion	2136842.358427
FMO2-HF: Total energy	-75450.924184
FMO2-MP2: Total energy	-75669.380955

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:MET)

Summations of interaction energy for fragment #1(A:2: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.
-29.947	-12.131	13.868	-10.529	-21.155	-0.068

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.039 / q_NPA : 0.003

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	VAL	0	0.038	0.014	2.209	0.747	3.743	1.737	-1.431	-3.303	-0.004
4	A	5	ILE	0	-0.023	-0.007	4.320	-1.123	-0.975	0.004	-0.033	-0.119	0.000
5	A	6	MET	0	-0.005	-0.005	8.044	-0.020	-0.020	0.000	0.000	0.000	0.000
6	A	7	ASP	-1	-0.865	-0.948	10.506	0.555	0.555	0.000	0.000	0.000	0.000
7	A	8	ASN	0	-0.013	-0.022	13.310	-0.135	-0.135	0.000	0.000	0.000	0.000
8	A	9	GLY	0	0.045	0.020	16.496	-0.058	-0.058	0.000	0.000	0.000	0.000
9	A	10	GLY	0	-0.039	-0.010	17.813	-0.032	-0.032	0.000	0.000	0.000	0.000
10	A	11	GLN	0	0.017	-0.006	18.394	0.028	0.028	0.000	0.000	0.000	0.000
11	A	12	TYR	0	-0.044	-0.026	18.244	0.004	0.004	0.000	0.000	0.000	0.000
12	A	13	VAL	0	0.072	0.046	12.376	0.078	0.078	0.000	0.000	0.000	0.000
13	A	14	HIS	0	0.058	0.012	12.928	0.222	0.222	0.000	0.000	0.000	0.000
14	A	15	ARG	1	0.898	0.957	13.596	-0.435	-0.435	0.000	0.000	0.000	0.000
15	A	16	ILE	0	0.078	0.052	10.643	0.023	0.023	0.000	0.000	0.000	0.000
16	A	17	TRP	0	-0.010	-0.009	6.436	-0.329	-0.329	0.000	0.000	0.000	0.000
17	A	18	ARG	1	0.933	0.949	10.211	-0.581	-0.581	0.000	0.000	0.000	0.000
18	A	19	THR	0	0.020	0.013	12.859	-0.076	-0.076	0.000	0.000	0.000	0.000
19	A	20	LEU	0	0.033	0.018	6.875	-0.022	-0.022	0.000	0.000	0.000	0.000
20	A	21	ARG	1	0.889	0.942	7.276	-1.687	-1.687	0.000	0.000	0.000	0.000
21	A	22	TYR	0	-0.089	-0.031	9.913	-0.165	-0.165	0.000	0.000	0.000	0.000
22	A	23	LEU	0	-0.024	-0.016	10.528	-0.113	-0.113	0.000	0.000	0.000	0.000
23	A	24	GLY	0	-0.038	0.005	9.897	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	25	VAL	0	0.000	-0.004	4.662	-0.037	0.052	-0.001	-0.007	-0.082	0.000
25	A	26	GLU	-1	-0.926	-0.959	2.428	-13.303	-7.841	2.491	-3.424	-4.528	-0.030
26	A	27	THR	0	-0.023	-0.025	2.487	-0.593	1.125	3.155	-2.376	-2.496	-0.017
27	A	28	LYS	1	0.981	0.984	2.064	-2.726	-2.853	4.149	-0.214	-3.808	0.003
28	A	29	ILE	0	-0.006	0.022	4.683	-0.066	-0.003	-0.001	0.044	-0.106	0.000
29	A	30	ILE	0	-0.024	-0.009	6.184	-0.122	-0.122	0.000	0.000	0.000	0.000
30	A	31	PRO	0	0.052	0.012	8.987	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	32	ASN	0	0.031	0.025	11.865	-0.069	-0.069	0.000	0.000	0.000	0.000
32	A	33	THR	0	0.015	0.008	13.918	-0.058	-0.058	0.000	0.000	0.000	0.000
33	A	34	THR	0	-0.047	-0.010	9.047	-0.042	-0.042	0.000	0.000	0.000	0.000
34	A	35	PRO	0	0.050	0.022	12.461	-0.013	-0.013	0.000	0.000	0.000	0.000
35	A	36	LEU	0	0.086	0.046	12.006	-0.075	-0.075	0.000	0.000	0.000	0.000
36	A	37	GLU	-1	-0.912	-0.945	11.099	-0.781	-0.781	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.956	-0.989	9.573	-0.653	-0.653	0.000	0.000	0.000	0.000
38	A	39	ILE	0	-0.010	-0.018	7.005	-0.320	-0.320	0.000	0.000	0.000	0.000
39	A	40	LYS	1	0.967	0.985	6.318	0.706	0.706	0.000	0.000	0.000	0.000
40	A	41	ALA	0	-0.075	-0.043	7.580	-0.438	-0.438	0.000	0.000	0.000	0.000
41	A	42	MET	0	-0.061	-0.020	2.439	-1.098	0.121	0.526	-0.249	-1.496	-0.001
42	A	43	ASN	0	-0.081	-0.025	2.831	-5.152	-3.257	0.302	-0.974	-1.223	-0.011
43	A	44	PRO	0	0.022	0.010	2.441	-4.374	-2.406	0.842	-1.186	-1.623	-0.008
44	A	45	LYS	1	0.936	0.949	2.315	2.283	4.395	0.666	-0.624	-2.154	0.000
45	A	46	GLY	0	0.076	0.027	4.274	0.928	1.216	-0.001	-0.040	-0.247	0.000
46	A	47	ILE	0	-0.054	-0.018	4.776	-0.593	-0.608	-0.001	-0.015	0.030	0.000
47	A	48	ILE	0	0.006	0.009	7.247	0.111	0.111	0.000	0.000	0.000	0.000
48	A	49	PHE	0	0.028	0.025	9.786	0.066	0.066	0.000	0.000	0.000	0.000
49	A	50	SER	0	0.034	-0.002	12.674	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	51	GLY	0	0.001	0.002	14.414	-0.087	-0.087	0.000	0.000	0.000	0.000
51	A	52	GLY	0	0.017	-0.009	17.668	0.040	0.040	0.000	0.000	0.000	0.000
52	A	53	PRO	0	-0.031	-0.010	20.355	-0.015	-0.015	0.000	0.000	0.000	0.000
53	A	54	SER	0	0.052	0.022	22.711	-0.022	-0.022	0.000	0.000	0.000	0.000
54	A	55	LEU	0	0.045	0.010	22.013	0.008	0.008	0.000	0.000	0.000	0.000
55	A	56	GLU	-1	-0.982	-0.968	23.159	0.070	0.070	0.000	0.000	0.000	0.000
56	A	57	ASN	0	-0.052	-0.034	19.555	-0.028	-0.028	0.000	0.000	0.000	0.000
57	A	58	THR	0	-0.004	-0.027	18.084	0.039	0.039	0.000	0.000	0.000	0.000
58	A	59	GLY	0	-0.019	0.005	16.819	0.006	0.006	0.000	0.000	0.000	0.000
59	A	60	ASN	0	-0.031	-0.043	14.284	-0.011	-0.011	0.000	0.000	0.000	0.000
60	A	61	CYS	0	-0.026	-0.006	13.780	-0.018	-0.018	0.000	0.000	0.000	0.000
61	A	62	GLU	-1	-0.800	-0.891	14.844	0.037	0.037	0.000	0.000	0.000	0.000
62	A	63	LYS	1	0.844	0.930	16.037	0.175	0.175	0.000	0.000	0.000	0.000
63	A	64	VAL	0	0.013	-0.005	10.855	-0.049	-0.049	0.000	0.000	0.000	0.000
64	A	65	LEU	0	-0.061	-0.020	13.785	-0.034	-0.034	0.000	0.000	0.000	0.000
65	A	66	GLU	-1	-0.929	-0.972	16.214	-0.182	-0.182	0.000	0.000	0.000	0.000
66	A	67	HIS	0	0.044	0.041	15.454	0.021	0.021	0.000	0.000	0.000	0.000
67	A	68	TYR	0	-0.013	-0.016	12.589	-0.086	-0.086	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.894	-0.958	14.118	-0.430	-0.430	0.000	0.000	0.000	0.000
69	A	70	GLU	-1	-0.933	-0.957	13.676	-0.604	-0.604	0.000	0.000	0.000	0.000
70	A	71	PHE	0	-0.130	-0.077	8.455	-0.232	-0.232	0.000	0.000	0.000	0.000
71	A	72	ASN	0	-0.089	-0.050	10.654	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	73	VAL	0	-0.009	0.012	7.157	0.008	0.008	0.000	0.000	0.000	0.000
73	A	74	PRO	0	0.021	0.015	8.522	0.031	0.031	0.000	0.000	0.000	0.000
74	A	75	ILE	0	-0.005	-0.002	9.421	-0.031	-0.031	0.000	0.000	0.000	0.000
75	A	76	LEU	0	0.012	0.013	11.282	0.025	0.025	0.000	0.000	0.000	0.000
76	A	77	GLY	0	0.002	-0.001	12.634	0.053	0.053	0.000	0.000	0.000	0.000
77	A	78	ILE	0	-0.009	-0.012	14.186	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	79	CYS	0	-0.072	-0.036	17.153	-0.016	-0.016	0.000	0.000	0.000	0.000
79	A	80	LEU	0	0.045	0.028	19.004	-0.020	-0.020	0.000	0.000	0.000	0.000
80	A	81	GLY	0	0.037	0.013	16.380	-0.034	-0.034	0.000	0.000	0.000	0.000
81	A	82	HIS	0	0.012	0.011	17.297	-0.026	-0.026	0.000	0.000	0.000	0.000
82	A	83	GLN	0	-0.004	-0.022	19.541	-0.040	-0.040	0.000	0.000	0.000	0.000
83	A	84	LEU	0	-0.028	-0.004	16.331	-0.023	-0.023	0.000	0.000	0.000	0.000
84	A	85	ILE	0	0.002	0.005	15.368	-0.034	-0.034	0.000	0.000	0.000	0.000
85	A	86	ALA	0	-0.002	0.002	19.498	-0.027	-0.027	0.000	0.000	0.000	0.000
86	A	87	LYS	1	0.961	0.976	23.101	-0.084	-0.084	0.000	0.000	0.000	0.000
87	A	88	PHE	0	-0.008	0.002	20.621	-0.013	-0.013	0.000	0.000	0.000	0.000
88	A	89	PHE	0	-0.004	-0.019	18.188	-0.017	-0.017	0.000	0.000	0.000	0.000
89	A	90	GLY	0	-0.003	0.008	23.586	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	91	GLY	0	0.033	0.033	26.172	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	92	LYS	1	0.864	0.920	27.798	-0.058	-0.058	0.000	0.000	0.000	0.000
92	A	93	VAL	0	0.040	0.024	25.209	0.011	0.011	0.000	0.000	0.000	0.000
93	A	94	GLY	0	-0.056	-0.028	28.556	-0.014	-0.014	0.000	0.000	0.000	0.000
94	A	95	ARG	1	1.013	0.999	30.551	-0.088	-0.088	0.000	0.000	0.000	0.000
95	A	96	GLY	0	-0.008	-0.006	31.898	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	97	GLU	-1	-0.964	-0.956	33.012	0.119	0.119	0.000	0.000	0.000	0.000
97	A	98	LYS	1	0.978	0.972	33.158	-0.171	-0.171	0.000	0.000	0.000	0.000
98	A	99	ALA	0	0.017	-0.001	31.806	0.011	0.011	0.000	0.000	0.000	0.000
99	A	100	GLU	-1	-0.962	-0.970	30.897	0.180	0.180	0.000	0.000	0.000	0.000
100	A	101	TYR	0	-0.017	-0.017	24.390	0.016	0.016	0.000	0.000	0.000	0.000
101	A	102	SER	0	-0.056	-0.030	29.491	-0.018	-0.018	0.000	0.000	0.000	0.000
102	A	103	LEU	0	-0.006	-0.007	27.448	0.016	0.016	0.000	0.000	0.000	0.000
103	A	104	VAL	0	-0.037	-0.015	29.136	-0.020	-0.020	0.000	0.000	0.000	0.000
104	A	105	GLU	-1	-0.846	-0.919	29.409	0.239	0.239	0.000	0.000	0.000	0.000
105	A	106	ILE	0	-0.021	-0.010	24.935	-0.013	-0.013	0.000	0.000	0.000	0.000
106	A	107	GLU	-1	-0.885	-0.959	29.572	0.161	0.161	0.000	0.000	0.000	0.000
107	A	108	ILE	0	-0.029	-0.015	24.408	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	109	ILE	0	-0.078	-0.057	27.899	-0.011	-0.011	0.000	0.000	0.000	0.000
109	A	110	ASP	-1	-0.886	-0.942	25.565	0.172	0.172	0.000	0.000	0.000	0.000
110	A	111	GLU	-1	-0.933	-0.974	23.149	0.279	0.279	0.000	0.000	0.000	0.000
111	A	112	ASP	-1	-0.756	-0.879	19.960	0.372	0.372	0.000	0.000	0.000	0.000
112	A	113	GLU	-1	-0.823	-0.909	16.509	0.284	0.284	0.000	0.000	0.000	0.000
113	A	114	ILE	0	-0.022	-0.028	15.276	0.069	0.069	0.000	0.000	0.000	0.000
114	A	115	PHE	0	-0.022	-0.014	17.609	0.051	0.051	0.000	0.000	0.000	0.000
115	A	116	LYS	1	0.992	1.003	19.269	-0.361	-0.361	0.000	0.000	0.000	0.000
116	A	117	GLY	0	-0.044	-0.013	20.840	0.036	0.036	0.000	0.000	0.000	0.000
117	A	118	LEU	0	-0.039	0.001	20.399	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	119	PRO	0	-0.048	-0.043	24.348	-0.029	-0.029	0.000	0.000	0.000	0.000
119	A	120	LYS	1	0.967	0.982	27.103	-0.216	-0.216	0.000	0.000	0.000	0.000
120	A	121	ARG	1	0.919	0.976	29.661	-0.179	-0.179	0.000	0.000	0.000	0.000
121	A	122	LEU	0	0.038	0.036	23.773	0.011	0.011	0.000	0.000	0.000	0.000
122	A	123	LYS	1	0.911	0.968	27.911	-0.231	-0.231	0.000	0.000	0.000	0.000
123	A	124	VAL	0	-0.002	0.001	24.166	0.029	0.029	0.000	0.000	0.000	0.000
124	A	125	TRP	0	0.003	-0.014	23.562	-0.030	-0.030	0.000	0.000	0.000	0.000
125	A	126	GLH	0	-0.044	-0.099	24.189	0.023	0.023	0.000	0.000	0.000	0.000
126	A	127	SER	0	0.004	0.012	26.213	-0.016	-0.016	0.000	0.000	0.000	0.000
127	A	128	HIS	1	0.837	0.921	27.367	-0.196	-0.196	0.000	0.000	0.000	0.000
128	A	129	MET	0	0.006	0.018	28.646	-0.010	-0.010	0.000	0.000	0.000	0.000
129	A	130	ASP	-1	-0.900	-0.948	26.944	0.135	0.135	0.000	0.000	0.000	0.000
130	A	131	GLU	-1	-0.809	-0.910	26.810	0.175	0.175	0.000	0.000	0.000	0.000
131	A	132	VAL	0	0.037	0.014	24.314	-0.015	-0.015	0.000	0.000	0.000	0.000
132	A	133	LYS	1	0.735	0.851	27.526	-0.124	-0.124	0.000	0.000	0.000	0.000
133	A	134	GLU	-1	-0.964	-0.963	29.779	0.055	0.055	0.000	0.000	0.000	0.000
134	A	135	LEU	0	0.012	-0.001	25.947	0.006	0.006	0.000	0.000	0.000	0.000
135	A	136	PRO	0	-0.030	-0.009	23.774	-0.010	-0.010	0.000	0.000	0.000	0.000
136	A	137	PRO	0	0.013	-0.004	26.899	0.005	0.005	0.000	0.000	0.000	0.000
137	A	138	LYS	1	0.974	0.993	25.320	0.004	0.004	0.000	0.000	0.000	0.000
138	A	139	PHE	0	0.008	0.018	20.144	0.004	0.004	0.000	0.000	0.000	0.000
139	A	140	LYS	1	0.971	0.995	23.438	-0.154	-0.154	0.000	0.000	0.000	0.000
140	A	141	ILE	0	-0.030	-0.016	24.898	0.017	0.017	0.000	0.000	0.000	0.000
141	A	142	LEU	0	-0.031	-0.012	21.158	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	143	ALA	0	-0.015	-0.014	25.466	0.007	0.007	0.000	0.000	0.000	0.000
143	A	144	ARG	1	0.863	0.952	27.076	-0.154	-0.154	0.000	0.000	0.000	0.000
144	A	145	SER	0	0.013	-0.036	29.926	0.005	0.005	0.000	0.000	0.000	0.000
145	A	146	GLU	-1	-0.957	-0.984	32.059	0.121	0.121	0.000	0.000	0.000	0.000
146	A	147	THR	0	-0.013	0.005	33.545	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	148	CYS	0	-0.047	-0.008	28.412	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	149	PRO	0	0.031	0.009	30.839	0.011	0.011	0.000	0.000	0.000	0.000
149	A	150	ILE	0	0.010	-0.001	25.487	0.002	0.002	0.000	0.000	0.000	0.000
150	A	151	GLU	-1	-0.689	-0.776	25.940	0.251	0.251	0.000	0.000	0.000	0.000
151	A	152	ALA	0	-0.019	-0.021	21.942	0.035	0.035	0.000	0.000	0.000	0.000
152	A	153	MET	0	-0.065	-0.002	20.918	-0.036	-0.036	0.000	0.000	0.000	0.000
153	A	154	LYS	1	0.905	0.964	18.186	-0.123	-0.123	0.000	0.000	0.000	0.000
154	A	155	HIS	0	0.042	0.044	19.763	-0.014	-0.014	0.000	0.000	0.000	0.000
155	A	156	GLU	-1	-0.937	-0.996	21.291	0.085	0.085	0.000	0.000	0.000	0.000
156	A	157	GLU	-1	-0.968	-0.992	21.953	0.017	0.017	0.000	0.000	0.000	0.000
157	A	158	LEU	0	-0.013	0.011	17.304	-0.024	-0.024	0.000	0.000	0.000	0.000
158	A	159	PRO	0	-0.040	-0.010	13.536	0.049	0.049	0.000	0.000	0.000	0.000
159	A	160	ILE	0	0.025	0.003	14.181	0.038	0.038	0.000	0.000	0.000	0.000
160	A	161	TYR	0	-0.063	-0.061	14.773	0.004	0.004	0.000	0.000	0.000	0.000
161	A	162	GLY	0	0.000	0.003	16.298	0.017	0.017	0.000	0.000	0.000	0.000
162	A	163	VAL	0	-0.015	0.000	17.756	-0.008	-0.008	0.000	0.000	0.000	0.000
163	A	164	GLN	0	0.022	-0.011	20.200	0.010	0.010	0.000	0.000	0.000	0.000
164	A	165	PHE	0	-0.007	-0.013	20.485	0.000	0.000	0.000	0.000	0.000	0.000
165	A	166	HIS	1	0.810	0.881	18.810	-0.439	-0.439	0.000	0.000	0.000	0.000
166	A	167	PRO	0	0.029	0.029	16.150	-0.020	-0.020	0.000	0.000	0.000	0.000
167	A	168	GLU	-1	-0.717	-0.852	15.296	0.668	0.668	0.000	0.000	0.000	0.000
168	A	169	VAL	0	-0.131	-0.062	16.919	-0.010	-0.010	0.000	0.000	0.000	0.000
169	A	170	ALA	0	0.049	0.024	20.531	-0.018	-0.018	0.000	0.000	0.000	0.000
170	A	171	HIS	0	-0.049	-0.033	21.912	-0.021	-0.021	0.000	0.000	0.000	0.000
171	A	172	THR	0	-0.011	0.001	21.549	-0.046	-0.046	0.000	0.000	0.000	0.000
172	A	173	GLU	-1	-0.847	-0.919	22.765	0.313	0.313	0.000	0.000	0.000	0.000
173	A	174	LYS	1	0.942	0.961	21.617	-0.373	-0.373	0.000	0.000	0.000	0.000
174	A	175	GLY	0	0.032	0.022	19.417	0.030	0.030	0.000	0.000	0.000	0.000
175	A	176	GLU	-1	-0.908	-0.967	15.502	0.775	0.775	0.000	0.000	0.000	0.000
176	A	177	GLU	-1	-0.952	-0.986	15.399	0.665	0.665	0.000	0.000	0.000	0.000
177	A	178	ILE	0	0.043	0.041	16.437	0.040	0.040	0.000	0.000	0.000	0.000
178	A	179	LEU	0	-0.017	-0.008	11.805	0.054	0.054	0.000	0.000	0.000	0.000
179	A	180	ARG	1	0.934	0.962	11.805	-0.640	-0.640	0.000	0.000	0.000	0.000
180	A	181	ASN	0	-0.082	-0.040	12.238	0.136	0.136	0.000	0.000	0.000	0.000
181	A	182	PHE	0	0.031	0.018	8.798	0.053	0.053	0.000	0.000	0.000	0.000
182	A	183	ALA	0	-0.005	-0.013	7.989	0.072	0.072	0.000	0.000	0.000	0.000
183	A	184	LYS	1	0.896	0.929	8.203	-0.464	-0.464	0.000	0.000	0.000	0.000
184	A	185	LEU	0	-0.001	0.007	10.790	-0.087	-0.087	0.000	0.000	0.000	0.000
185	A	186	CYS	0	-0.068	-0.014	5.879	-0.214	-0.214	0.000	0.000	0.000	0.000
186	A	187	GLY	0	-0.048	-0.010	6.739	0.027	0.027	0.000	0.000	0.000	0.000
187	A	188	GLU	-1	-0.971	-0.965	7.835	0.055	0.055	0.000	0.000	0.000	0.000
188	A	189	LEU	0	-0.029	-0.017	11.048	-0.052	-0.052	0.000	0.000	0.000	0.000

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