FMO DATABASE

FMODB ID: 17KRZ

Calculation Name: 1L3C-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1L3C

Chain ID: A

ChEMBL ID:

UniProt ID: O26249

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	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	186
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1892773.106839
FMO2-HF: Nuclear repulsion	1820546.361635
FMO2-HF: Total energy	-72226.745204
FMO2-MP2: Total energy	-72429.755416

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:1:MET)

Summations of interaction energy for fragment #1(A:1: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.
-21.98	-12.17	22.876	-9.667	-23.015	-0.09

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.058 / 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	3	PRO	0	0.090	0.051	2.827	-1.425	1.431	0.366	-1.487	-1.735	-0.006
4	A	4	ASP	-1	-0.705	-0.858	5.041	1.063	1.220	-0.001	-0.008	-0.148	0.000
5	A	5	ASP	-1	-0.925	-0.977	7.309	-1.057	-1.057	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.857	-0.903	8.029	-2.431	-2.431	0.000	0.000	0.000	0.000
7	A	7	PHE	0	-0.055	-0.019	4.934	0.089	0.089	0.000	0.000	0.000	0.000
8	A	8	ILE	0	-0.019	-0.025	10.300	0.091	0.091	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.879	0.930	11.035	0.457	0.457	0.000	0.000	0.000	0.000
10	A	10	ASN	0	-0.001	-0.021	15.317	0.001	0.001	0.000	0.000	0.000	0.000
11	A	11	PRO	0	-0.007	-0.004	18.488	0.024	0.024	0.000	0.000	0.000	0.000
12	A	12	SER	0	-0.044	-0.042	21.038	0.025	0.025	0.000	0.000	0.000	0.000
13	A	13	VAL	0	-0.053	-0.007	15.842	0.023	0.023	0.000	0.000	0.000	0.000
14	A	14	PRO	0	0.028	0.023	16.171	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.010	0.018	12.246	0.021	0.021	0.000	0.000	0.000	0.000
16	A	16	PRO	0	0.000	-0.028	7.782	-0.095	-0.095	0.000	0.000	0.000	0.000
17	A	17	THR	0	0.013	0.003	7.302	-0.048	-0.048	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.017	0.018	7.045	0.268	0.268	0.000	0.000	0.000	0.000
19	A	19	MET	0	0.002	-0.004	2.240	-1.497	-0.599	3.833	-1.154	-3.577	0.002
20	A	20	GLU	-1	-0.751	-0.852	3.505	4.108	5.380	0.830	-0.625	-1.478	-0.009
21	A	21	VAL	0	-0.005	-0.001	6.150	-0.279	-0.225	-0.001	-0.009	-0.043	0.000
22	A	22	ARG	1	0.813	0.895	2.437	-1.817	-2.348	5.920	-1.598	-3.790	0.002
23	A	23	CYS	0	-0.034	-0.021	2.187	-6.618	-4.953	4.659	-2.432	-3.891	-0.016
24	A	24	LEU	0	0.031	0.019	3.052	0.863	-1.173	0.073	2.298	-0.335	-0.001
25	A	25	ILE	0	0.008	0.001	5.294	-0.325	-0.325	0.000	0.000	0.000	0.000
26	A	26	MET	0	-0.034	-0.015	2.717	-0.634	0.000	0.400	-0.159	-0.875	0.000
27	A	27	CYS	0	-0.063	-0.031	4.854	0.110	0.154	-0.001	-0.002	-0.040	0.000
28	A	28	LEU	0	-0.019	-0.005	7.367	-0.040	-0.040	0.000	0.000	0.000	0.000
29	A	29	ALA	0	-0.001	0.008	8.039	-0.042	-0.042	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.920	-0.947	9.211	0.254	0.254	0.000	0.000	0.000	0.000
31	A	31	PRO	0	-0.037	-0.021	7.337	-0.037	-0.037	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.095	0.061	10.598	0.040	0.040	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.958	0.955	13.189	-0.041	-0.041	0.000	0.000	0.000	0.000
34	A	34	ASN	0	-0.063	-0.036	14.847	-0.039	-0.039	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.792	-0.899	14.077	0.082	0.082	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.053	-0.036	15.428	-0.033	-0.033	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.022	0.011	12.439	0.023	0.023	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.002	-0.001	14.480	-0.029	-0.029	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.834	-0.911	11.226	0.178	0.178	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.009	-0.003	13.665	-0.028	-0.028	0.000	0.000	0.000	0.000
41	A	41	GLY	0	-0.009	0.004	15.570	0.046	0.046	0.000	0.000	0.000	0.000
42	A	42	CYS	0	-0.010	-0.010	13.204	0.048	0.048	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.048	0.035	12.950	0.022	0.022	0.000	0.000	0.000	0.000
44	A	44	THR	0	-0.055	-0.052	10.986	-0.058	-0.058	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.061	0.031	10.944	-0.122	-0.122	0.000	0.000	0.000	0.000
46	A	46	GLY	0	-0.066	-0.037	7.002	-0.130	-0.130	0.000	0.000	0.000	0.000
47	A	47	VAL	0	0.042	0.003	6.123	0.012	0.012	0.000	0.000	0.000	0.000
48	A	48	THR	0	0.017	-0.009	7.225	-0.277	-0.277	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.054	-0.018	6.247	-0.086	-0.086	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.822	-0.920	2.330	-13.212	-9.123	5.933	-4.122	-5.900	-0.063
51	A	51	LEU	0	0.030	0.006	4.791	0.145	0.211	-0.001	-0.004	-0.061	0.000
52	A	52	ALA	0	0.043	0.030	7.753	0.096	0.096	0.000	0.000	0.000	0.000
53	A	53	GLY	0	-0.012	0.007	8.310	0.093	0.093	0.000	0.000	0.000	0.000
54	A	54	ARG	1	0.782	0.872	2.548	0.000	0.642	0.866	-0.365	-1.142	0.001
55	A	55	VAL	0	-0.014	0.011	9.653	0.081	0.081	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.859	0.949	12.486	-0.012	-0.012	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.870	0.937	15.746	0.097	0.097	0.000	0.000	0.000	0.000
58	A	58	VAL	0	0.045	0.039	11.213	0.022	0.022	0.000	0.000	0.000	0.000
59	A	59	TYR	0	-0.009	-0.004	14.495	-0.018	-0.018	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.026	0.008	14.385	0.024	0.024	0.000	0.000	0.000	0.000
61	A	61	ILE	0	0.010	0.004	15.972	-0.013	-0.013	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.815	-0.937	17.712	0.093	0.093	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.857	0.934	20.037	-0.070	-0.070	0.000	0.000	0.000	0.000
64	A	64	ASN	0	-0.002	-0.001	21.126	-0.025	-0.025	0.000	0.000	0.000	0.000
65	A	65	PRO	0	0.083	0.040	21.469	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.831	-0.879	21.331	-0.093	-0.093	0.000	0.000	0.000	0.000
67	A	67	ALA	0	-0.009	0.016	17.436	-0.027	-0.027	0.000	0.000	0.000	0.000
68	A	68	ILE	0	0.029	0.024	16.986	-0.032	-0.032	0.000	0.000	0.000	0.000
69	A	69	SER	0	0.014	0.010	17.975	-0.046	-0.046	0.000	0.000	0.000	0.000
70	A	70	THR	0	-0.033	-0.042	14.322	-0.044	-0.044	0.000	0.000	0.000	0.000
71	A	71	THR	0	-0.026	-0.014	12.655	-0.065	-0.065	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.899	-0.954	13.809	-0.326	-0.326	0.000	0.000	0.000	0.000
73	A	73	MET	0	-0.049	-0.016	15.923	-0.062	-0.062	0.000	0.000	0.000	0.000
74	A	74	ASN	0	0.017	0.002	10.556	-0.191	-0.191	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.028	0.017	11.165	-0.179	-0.179	0.000	0.000	0.000	0.000
76	A	76	GLN	0	0.067	0.034	12.694	-0.082	-0.082	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.793	0.902	12.683	0.459	0.459	0.000	0.000	0.000	0.000
78	A	78	HIS	1	0.771	0.869	8.427	1.519	1.519	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.028	0.001	10.837	-0.040	-0.040	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.014	0.001	8.238	0.024	0.024	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.046	0.002	12.779	0.024	0.024	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.900	-0.931	15.171	-0.285	-0.285	0.000	0.000	0.000	0.000
83	A	83	ASN	0	-0.127	-0.085	12.748	0.008	0.008	0.000	0.000	0.000	0.000
84	A	84	VAL	0	-0.011	-0.008	12.991	0.018	0.018	0.000	0.000	0.000	0.000
85	A	85	THR	0	-0.048	-0.015	16.006	0.002	0.002	0.000	0.000	0.000	0.000
86	A	86	LEU	0	0.009	0.011	16.052	0.018	0.018	0.000	0.000	0.000	0.000
87	A	87	MET	0	-0.059	-0.037	19.207	0.007	0.007	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.867	-0.937	21.463	-0.042	-0.042	0.000	0.000	0.000	0.000
89	A	89	GLY	0	-0.010	-0.006	23.564	0.001	0.001	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.887	-0.972	23.962	0.051	0.051	0.000	0.000	0.000	0.000
91	A	91	ALA	0	0.038	0.012	21.531	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	92	PRO	0	0.048	0.021	23.237	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.808	-0.881	25.817	0.002	0.002	0.000	0.000	0.000	0.000
94	A	94	ALA	0	-0.021	-0.014	23.212	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	95	LEU	0	0.031	0.011	19.820	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	96	CYS	0	-0.024	-0.007	23.541	0.000	0.000	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.760	0.873	26.087	0.000	0.000	0.000	0.000	0.000	0.000
98	A	98	ILE	0	-0.038	0.001	20.187	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.042	-0.020	21.952	0.007	0.007	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.815	-0.901	22.635	0.042	0.042	0.000	0.000	0.000	0.000
101	A	101	ILE	0	-0.061	-0.045	17.629	-0.012	-0.012	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.804	-0.876	16.146	0.055	0.055	0.000	0.000	0.000	0.000
103	A	103	ILE	0	0.004	0.009	10.732	0.017	0.017	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.030	0.015	14.225	-0.030	-0.030	0.000	0.000	0.000	0.000
105	A	105	VAL	0	-0.009	-0.001	9.165	0.043	0.043	0.000	0.000	0.000	0.000
106	A	106	VAL	0	-0.003	-0.004	12.464	-0.034	-0.034	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.053	0.020	13.893	0.061	0.061	0.000	0.000	0.000	0.000
108	A	108	GLY	0	-0.022	-0.020	14.396	-0.011	-0.011	0.000	0.000	0.000	0.000
109	A	109	SER	0	-0.005	-0.015	17.691	-0.037	-0.037	0.000	0.000	0.000	0.000
110	A	110	GLY	0	-0.001	0.000	20.053	-0.018	-0.018	0.000	0.000	0.000	0.000
111	A	111	GLY	0	-0.031	-0.006	22.783	-0.014	-0.014	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.822	-0.893	24.843	0.067	0.067	0.000	0.000	0.000	0.000
113	A	113	LEU	0	0.007	0.001	19.671	0.001	0.001	0.000	0.000	0.000	0.000
114	A	114	GLN	0	0.071	0.036	23.112	-0.009	-0.009	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.893	-0.939	25.753	0.067	0.067	0.000	0.000	0.000	0.000
116	A	116	ILE	0	-0.012	-0.010	20.134	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.007	-0.014	19.159	0.000	0.000	0.000	0.000	0.000	0.000
118	A	118	ARG	1	0.870	0.934	22.538	-0.084	-0.084	0.000	0.000	0.000	0.000
119	A	119	ILE	0	0.031	0.019	24.253	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	120	ILE	0	-0.031	-0.029	18.182	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.846	0.920	21.997	-0.101	-0.101	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.950	-0.969	23.787	0.069	0.069	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.789	0.902	22.670	-0.038	-0.038	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.068	-0.001	18.078	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.788	0.880	20.061	-0.035	-0.035	0.000	0.000	0.000	0.000
126	A	126	PRO	0	0.014	-0.019	21.468	0.011	0.011	0.000	0.000	0.000	0.000
127	A	127	GLY	0	-0.020	-0.002	20.635	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	128	GLY	0	0.006	0.012	17.613	0.010	0.010	0.000	0.000	0.000	0.000
129	A	129	ARG	1	0.806	0.901	13.183	-0.144	-0.144	0.000	0.000	0.000	0.000
130	A	130	ILE	0	0.041	0.020	15.050	-0.017	-0.017	0.000	0.000	0.000	0.000
131	A	131	ILE	0	-0.027	-0.019	9.476	0.038	0.038	0.000	0.000	0.000	0.000
132	A	132	VAL	0	0.010	0.007	13.206	-0.013	-0.013	0.000	0.000	0.000	0.000
133	A	133	THR	0	-0.020	-0.005	11.560	0.104	0.104	0.000	0.000	0.000	0.000
134	A	134	ALA	0	-0.018	-0.010	13.566	-0.058	-0.058	0.000	0.000	0.000	0.000
135	A	135	ILE	0	-0.011	-0.018	14.099	0.045	0.045	0.000	0.000	0.000	0.000
136	A	136	LEU	0	0.007	0.009	17.938	-0.018	-0.018	0.000	0.000	0.000	0.000
137	A	137	LEU	0	0.014	-0.001	21.304	0.019	0.019	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.848	-0.944	23.552	0.172	0.172	0.000	0.000	0.000	0.000
139	A	139	THR	0	0.010	0.006	18.961	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.815	0.894	18.243	-0.352	-0.352	0.000	0.000	0.000	0.000
141	A	141	PHE	0	-0.033	-0.008	21.009	0.004	0.004	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.798	-0.914	23.892	0.133	0.133	0.000	0.000	0.000	0.000
143	A	143	ALA	0	-0.024	-0.013	19.527	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	144	MET	0	-0.033	-0.024	20.800	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.914	-0.936	22.797	0.125	0.125	0.000	0.000	0.000	0.000
146	A	146	CYS	0	0.027	0.015	23.940	-0.011	-0.011	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.002	-0.007	18.808	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.892	0.941	23.364	-0.180	-0.180	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.905	-0.944	26.027	0.112	0.112	0.000	0.000	0.000	0.000
150	A	150	LEU	0	-0.112	-0.046	24.251	-0.011	-0.011	0.000	0.000	0.000	0.000
151	A	151	GLY	0	-0.014	-0.009	26.940	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	152	PHE	0	-0.020	-0.001	21.896	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.903	-0.935	22.741	0.164	0.164	0.000	0.000	0.000	0.000
154	A	154	VAL	0	-0.054	-0.049	19.977	0.016	0.016	0.000	0.000	0.000	0.000
155	A	155	ASN	0	-0.057	-0.016	17.281	-0.010	-0.010	0.000	0.000	0.000	0.000
156	A	156	ILE	0	0.038	0.001	16.895	0.011	0.011	0.000	0.000	0.000	0.000
157	A	157	THR	0	-0.044	-0.013	13.630	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	158	GLU	-1	-0.802	-0.878	14.720	0.431	0.431	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.018	-0.008	9.968	0.018	0.018	0.000	0.000	0.000	0.000
160	A	160	ASN	0	-0.007	-0.015	14.140	-0.056	-0.056	0.000	0.000	0.000	0.000
161	A	161	ILE	0	0.011	0.011	10.038	-0.009	-0.009	0.000	0.000	0.000	0.000
162	A	162	ALA	0	0.022	0.002	13.767	-0.073	-0.073	0.000	0.000	0.000	0.000
163	A	163	ARG	1	0.699	0.806	8.140	-0.601	-0.601	0.000	0.000	0.000	0.000
164	A	164	GLY	0	0.040	0.013	14.182	-0.017	-0.017	0.000	0.000	0.000	0.000
165	A	165	ARG	1	0.924	0.961	15.796	-0.019	-0.019	0.000	0.000	0.000	0.000
166	A	166	ALA	0	0.016	0.000	18.240	0.022	0.022	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.052	-0.034	20.367	-0.011	-0.011	0.000	0.000	0.000	0.000
168	A	168	ASP	-1	-0.903	-0.953	23.862	-0.080	-0.080	0.000	0.000	0.000	0.000
169	A	169	ARG	1	0.953	0.971	26.999	0.016	0.016	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.039	0.026	25.208	0.010	0.010	0.000	0.000	0.000	0.000
171	A	171	THR	0	-0.011	-0.002	18.982	-0.019	-0.019	0.000	0.000	0.000	0.000
172	A	172	MET	0	-0.030	0.004	21.474	0.020	0.020	0.000	0.000	0.000	0.000
173	A	173	MET	0	0.020	0.011	16.120	-0.027	-0.027	0.000	0.000	0.000	0.000
174	A	174	VAL	0	-0.049	-0.028	16.971	-0.008	-0.008	0.000	0.000	0.000	0.000
175	A	175	SER	0	0.026	0.009	16.393	0.032	0.032	0.000	0.000	0.000	0.000
176	A	176	ARG	1	0.900	0.958	11.246	-0.323	-0.323	0.000	0.000	0.000	0.000
177	A	177	ASN	0	0.007	-0.004	15.198	-0.018	-0.018	0.000	0.000	0.000	0.000
178	A	178	PRO	0	0.023	0.010	14.913	0.076	0.076	0.000	0.000	0.000	0.000
179	A	179	VAL	0	-0.032	-0.001	11.758	-0.015	-0.015	0.000	0.000	0.000	0.000
180	A	180	ALA	0	-0.002	0.012	14.257	0.035	0.035	0.000	0.000	0.000	0.000
181	A	181	LEU	0	-0.013	-0.008	8.883	0.025	0.025	0.000	0.000	0.000	0.000
182	A	182	ILE	0	0.002	-0.007	13.438	-0.026	-0.026	0.000	0.000	0.000	0.000
183	A	183	TYR	0	0.002	-0.009	13.520	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	184	THR	0	0.040	0.027	15.652	-0.009	-0.009	0.000	0.000	0.000	0.000
185	A	185	GLY	0	-0.025	-0.006	16.834	0.016	0.016	0.000	0.000	0.000	0.000
186	A	186	VAL	0	-0.011	0.005	15.305	-0.019	-0.019	0.000	0.000	0.000	0.000

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