FMO DATABASE

FMODB ID: QYVMY

Calculation Name: 1GDT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1GDT

Chain ID: A

ChEMBL ID:

UniProt ID: P03012

Base Structure: X-ray

Registration Date: 2023-06-22

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	183
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1590329.682804
FMO2-HF: Nuclear repulsion	1518178.796683
FMO2-HF: Total energy	-72150.886121
FMO2-MP2: Total energy	-72358.783802

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.
-18.458	-9.607	4.994	-4.918	-8.927	-0.029

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 : 0.026 / q_NPA : 0.039

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	LEU	0	0.040	0.025	2.670	-5.937	-2.390	1.004	-1.547	-3.003	0.004
4	A	4	PHE	0	-0.049	-0.052	4.203	0.336	0.477	0.001	-0.020	-0.123	0.000
5	A	5	GLY	0	0.039	0.025	7.561	-0.037	-0.037	0.000	0.000	0.000	0.000
6	A	6	TYR	0	-0.069	-0.064	10.430	-0.002	-0.002	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.016	0.001	13.694	0.028	0.028	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.882	0.974	17.191	0.254	0.254	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.055	-0.038	20.426	0.012	0.012	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.071	0.036	23.350	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	11	THR	0	-0.001	-0.007	26.633	0.004	0.004	0.000	0.000	0.000	0.000
12	A	12	SER	0	0.045	0.009	27.826	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	13	GLN	0	0.025	-0.010	25.822	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	14	GLN	0	0.092	0.059	25.958	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	15	SER	0	0.006	-0.007	25.880	0.007	0.007	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.050	-0.021	21.030	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.855	-0.924	21.373	-0.052	-0.052	0.000	0.000	0.000	0.000
18	A	18	ILE	0	0.032	0.019	21.197	0.008	0.008	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.021	-0.015	18.664	-0.009	-0.009	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.017	-0.001	16.866	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.783	0.888	16.766	-0.034	-0.034	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.036	0.011	17.300	0.023	0.023	0.000	0.000	0.000	0.000
23	A	23	LEU	0	0.006	0.002	11.889	0.014	0.014	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.922	0.963	12.373	-0.035	-0.035	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.842	-0.903	14.129	0.124	0.124	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.049	-0.009	11.468	0.018	0.018	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.035	0.023	10.143	0.055	0.055	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.056	-0.013	8.271	0.146	0.146	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.982	0.985	9.292	-0.450	-0.450	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.046	-0.001	11.284	-0.094	-0.094	0.000	0.000	0.000	0.000
31	A	31	ASN	0	0.001	-0.001	13.224	0.011	0.011	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.828	0.939	6.634	0.352	0.352	0.000	0.000	0.000	0.000
33	A	33	ILE	0	0.032	0.021	10.530	-0.076	-0.076	0.000	0.000	0.000	0.000
34	A	34	PHE	0	-0.028	0.000	11.449	0.012	0.012	0.000	0.000	0.000	0.000
35	A	35	THR	0	-0.008	-0.009	15.214	0.003	0.003	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.762	-0.876	18.380	-0.239	-0.239	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.904	0.959	21.265	0.105	0.105	0.000	0.000	0.000	0.000
38	A	38	ALA	0	-0.013	-0.016	24.704	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	39	SER	0	0.004	-0.003	25.934	0.009	0.009	0.000	0.000	0.000	0.000
40	A	40	GLY	0	-0.022	0.018	28.046	0.009	0.009	0.000	0.000	0.000	0.000
41	A	41	SER	0	-0.036	-0.030	29.975	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	42	SER	0	-0.026	-0.023	29.628	0.006	0.006	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.037	-0.026	26.644	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.816	-0.885	25.565	-0.151	-0.151	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.816	0.895	20.643	0.225	0.225	0.000	0.000	0.000	0.000
46	A	46	LYS	1	1.033	1.015	20.765	0.128	0.128	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.018	0.008	18.632	-0.014	-0.014	0.000	0.000	0.000	0.000
48	A	48	LEU	0	0.007	-0.007	14.975	-0.033	-0.033	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.798	-0.878	16.010	-0.327	-0.327	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.043	-0.004	15.842	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.032	-0.010	9.754	-0.035	-0.035	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.755	0.804	11.524	0.256	0.256	0.000	0.000	0.000	0.000
53	A	53	MET	0	-0.019	0.007	12.959	0.011	0.011	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.880	0.942	9.172	0.451	0.451	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.060	-0.028	7.192	-0.148	-0.148	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.813	-0.874	4.921	-0.670	-0.670	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.905	-0.964	5.480	-0.740	-0.740	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.011	0.009	3.681	0.077	0.443	0.007	-0.091	-0.283	0.000
59	A	59	ASP	-1	-0.824	-0.920	2.680	-11.937	-7.543	1.783	-2.763	-3.414	-0.029
60	A	60	VAL	0	0.020	0.008	2.407	0.000	0.358	2.200	-0.497	-2.060	-0.004
61	A	61	ILE	0	-0.044	-0.007	4.211	0.687	0.732	-0.001	0.000	-0.044	0.000
62	A	62	LEU	0	-0.003	0.007	6.154	0.062	0.062	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.009	-0.025	9.160	0.064	0.064	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.771	0.878	12.950	0.119	0.119	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.920	0.942	15.938	0.153	0.153	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.098	0.046	17.574	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.803	-0.880	18.761	-0.174	-0.174	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.802	0.898	17.744	0.161	0.161	0.000	0.000	0.000	0.000
69	A	69	LEU	0	0.017	0.002	14.466	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.010	0.003	17.577	-0.013	-0.013	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.765	0.868	20.916	0.203	0.203	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.799	-0.898	24.696	-0.148	-0.148	0.000	0.000	0.000	0.000
73	A	73	THR	0	0.020	0.002	23.998	-0.015	-0.015	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.017	-0.002	23.366	-0.021	-0.021	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.836	-0.902	22.736	-0.240	-0.240	0.000	0.000	0.000	0.000
76	A	76	MET	0	-0.008	0.004	19.350	-0.027	-0.027	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.001	0.009	18.979	-0.033	-0.033	0.000	0.000	0.000	0.000
78	A	78	GLN	0	0.027	-0.005	19.555	-0.024	-0.024	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.016	0.026	16.191	-0.022	-0.022	0.000	0.000	0.000	0.000
80	A	80	ILE	0	-0.005	-0.009	14.523	-0.052	-0.052	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.920	0.959	14.940	0.225	0.225	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.849	-0.865	15.378	-0.410	-0.410	0.000	0.000	0.000	0.000
83	A	83	PHE	0	-0.012	-0.030	10.897	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.797	-0.907	11.173	-0.740	-0.740	0.000	0.000	0.000	0.000
85	A	85	ALA	0	-0.055	-0.012	12.443	-0.019	-0.019	0.000	0.000	0.000	0.000
86	A	86	GLN	0	-0.058	-0.022	9.837	0.105	0.105	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.057	0.017	9.207	-0.054	-0.054	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.100	-0.036	6.716	-0.342	-0.342	0.000	0.000	0.000	0.000
89	A	89	SER	0	0.024	0.022	5.994	0.349	0.349	0.000	0.000	0.000	0.000
90	A	90	ILE	0	-0.005	-0.023	7.428	-0.170	-0.170	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.889	0.929	8.690	0.465	0.465	0.000	0.000	0.000	0.000
92	A	92	PHE	0	-0.010	-0.014	10.302	0.039	0.039	0.000	0.000	0.000	0.000
93	A	93	ILE	0	0.027	-0.011	10.377	0.038	0.038	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.850	-0.906	13.791	-0.090	-0.090	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.824	-0.927	16.325	-0.195	-0.195	0.000	0.000	0.000	0.000
96	A	96	GLY	0	-0.072	-0.006	15.075	0.006	0.006	0.000	0.000	0.000	0.000
97	A	97	ILE	0	0.009	-0.011	14.488	-0.040	-0.040	0.000	0.000	0.000	0.000
98	A	98	SER	0	0.043	0.014	9.650	0.006	0.006	0.000	0.000	0.000	0.000
99	A	99	THR	0	-0.061	-0.018	11.431	0.024	0.024	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.887	-0.968	8.889	-0.905	-0.905	0.000	0.000	0.000	0.000
101	A	101	GLY	0	0.093	0.050	10.276	0.145	0.145	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.844	-0.915	12.017	-0.292	-0.292	0.000	0.000	0.000	0.000
103	A	103	MET	0	-0.035	0.001	12.774	0.041	0.041	0.000	0.000	0.000	0.000
104	A	104	GLY	0	0.050	0.039	14.129	0.039	0.039	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.871	0.917	15.199	0.407	0.407	0.000	0.000	0.000	0.000
106	A	106	MET	0	0.007	0.017	18.366	0.040	0.040	0.000	0.000	0.000	0.000
107	A	107	VAL	0	-0.012	-0.010	16.110	0.031	0.031	0.000	0.000	0.000	0.000
108	A	108	VAL	0	0.016	-0.002	18.209	0.034	0.034	0.000	0.000	0.000	0.000
109	A	109	THR	0	-0.028	-0.018	20.797	0.031	0.031	0.000	0.000	0.000	0.000
110	A	110	ILE	0	0.014	0.009	22.842	0.022	0.022	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.017	0.010	20.042	0.019	0.019	0.000	0.000	0.000	0.000
112	A	112	SER	0	-0.014	-0.024	24.294	0.014	0.014	0.000	0.000	0.000	0.000
113	A	113	ALA	0	-0.026	0.004	26.767	0.014	0.014	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.009	-0.025	27.463	0.013	0.013	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.012	0.024	28.165	0.010	0.010	0.000	0.000	0.000	0.000
116	A	116	GLN	0	0.045	0.020	30.059	0.011	0.011	0.000	0.000	0.000	0.000
117	A	117	ALA	0	-0.008	0.010	32.142	0.009	0.009	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.855	-0.938	32.825	-0.085	-0.085	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.892	0.935	33.782	0.110	0.110	0.000	0.000	0.000	0.000
120	A	120	GLN	0	-0.025	-0.015	36.139	0.002	0.002	0.000	0.000	0.000	0.000
121	A	121	ARG	1	0.900	0.952	33.374	0.098	0.098	0.000	0.000	0.000	0.000
122	A	122	ILE	0	-0.036	-0.014	37.335	0.005	0.005	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.018	-0.011	40.553	0.004	0.004	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.871	-0.932	42.076	-0.062	-0.062	0.000	0.000	0.000	0.000
125	A	125	ARG	1	0.930	0.960	40.416	0.069	0.069	0.000	0.000	0.000	0.000
126	A	126	THR	0	-0.062	-0.037	44.507	0.003	0.003	0.000	0.000	0.000	0.000
127	A	127	ASN	0	-0.006	0.000	46.537	0.002	0.002	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.864	-0.914	48.190	-0.042	-0.042	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.018	0.006	51.074	0.002	0.002	0.000	0.000	0.000	0.000
130	A	130	ARG	1	0.870	0.928	47.061	0.057	0.057	0.000	0.000	0.000	0.000
131	A	131	GLN	0	0.031	0.008	51.049	0.000	0.000	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.816	-0.877	53.594	-0.036	-0.036	0.000	0.000	0.000	0.000
133	A	133	ALA	0	0.045	0.009	55.099	0.001	0.001	0.000	0.000	0.000	0.000
134	A	134	MET	0	-0.072	-0.038	54.128	0.001	0.001	0.000	0.000	0.000	0.000
135	A	135	ALA	0	-0.032	-0.012	56.390	0.001	0.001	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.806	0.882	59.182	0.036	0.036	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.044	0.034	60.007	0.001	0.001	0.000	0.000	0.000	0.000
138	A	138	VAL	0	-0.086	-0.029	56.896	0.000	0.000	0.000	0.000	0.000	0.000
139	A	139	VAL	0	0.002	0.007	57.988	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.014	0.007	51.672	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	141	GLY	0	-0.006	-0.003	51.988	0.000	0.000	0.000	0.000	0.000	0.000
142	A	142	ARG	1	0.915	0.954	51.461	0.049	0.049	0.000	0.000	0.000	0.000
143	A	143	LYS	1	1.034	1.017	53.515	0.040	0.040	0.000	0.000	0.000	0.000
144	A	144	ARG	1	0.872	0.921	56.752	0.036	0.036	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.975	0.971	55.847	0.039	0.039	0.000	0.000	0.000	0.000
146	A	146	ILE	0	-0.041	-0.013	58.933	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	ASP	-1	-0.816	-0.898	61.671	-0.029	-0.029	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.837	0.866	60.385	0.036	0.036	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.835	-0.894	66.386	-0.027	-0.027	0.000	0.000	0.000	0.000
150	A	150	ALA	0	0.024	0.014	68.604	0.001	0.001	0.000	0.000	0.000	0.000
151	A	151	VAL	0	-0.063	-0.050	64.797	0.000	0.000	0.000	0.000	0.000	0.000
152	A	152	LEU	0	0.005	-0.001	68.251	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	ASN	0	0.057	0.038	70.579	0.001	0.001	0.000	0.000	0.000	0.000
154	A	154	MET	0	-0.005	-0.007	69.203	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	TRP	0	-0.009	-0.010	69.460	0.000	0.000	0.000	0.000	0.000	0.000
156	A	156	GLN	0	-0.016	-0.002	72.139	0.001	0.001	0.000	0.000	0.000	0.000
157	A	157	GLN	0	-0.085	-0.031	75.156	0.001	0.001	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.025	0.018	75.434	0.001	0.001	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.067	-0.022	72.036	0.000	0.000	0.000	0.000	0.000	0.000
160	A	160	GLY	0	0.078	0.030	70.261	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	161	ALA	0	0.061	0.008	64.923	0.000	0.000	0.000	0.000	0.000	0.000
162	A	162	SER	0	-0.005	-0.025	64.506	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.060	0.056	65.478	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	164	ILE	0	0.059	0.034	65.816	0.000	0.000	0.000	0.000	0.000	0.000
165	A	165	SER	0	-0.047	-0.036	61.663	0.000	0.000	0.000	0.000	0.000	0.000
166	A	166	LYS	1	0.886	0.951	62.998	0.027	0.027	0.000	0.000	0.000	0.000
167	A	167	THR	0	-0.024	-0.028	64.290	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	MET	0	-0.013	0.003	64.877	0.000	0.000	0.000	0.000	0.000	0.000
169	A	169	ASN	0	-0.044	-0.008	59.927	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	170	ILE	0	-0.025	0.012	59.333	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	171	ALA	0	0.017	0.002	56.183	0.000	0.000	0.000	0.000	0.000	0.000
172	A	172	ARG	1	1.029	0.991	58.197	0.035	0.035	0.000	0.000	0.000	0.000
173	A	173	SER	0	0.027	0.017	55.821	0.001	0.001	0.000	0.000	0.000	0.000
174	A	174	THR	0	-0.022	-0.016	57.276	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	VAL	0	0.043	0.038	59.703	0.000	0.000	0.000	0.000	0.000	0.000
176	A	176	TYR	0	0.056	0.015	61.683	0.001	0.001	0.000	0.000	0.000	0.000
177	A	177	LYS	1	0.883	0.966	56.678	0.041	0.041	0.000	0.000	0.000	0.000
178	A	178	VAL	0	-0.034	-0.040	61.403	0.000	0.000	0.000	0.000	0.000	0.000
179	A	179	ILE	0	0.005	0.020	63.816	0.001	0.001	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.025	-0.034	63.672	0.001	0.001	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.800	-0.879	60.968	-0.037	-0.037	0.000	0.000	0.000	0.000
182	A	182	SER	0	-0.015	-0.003	64.910	0.001	0.001	0.000	0.000	0.000	0.000
183	A	183	ASN	0	-0.015	0.025	68.166	0.002	0.002	0.000	0.000	0.000	0.000

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