FMO DATABASE

FMODB ID: 22ZNR

Calculation Name: 1IGN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1IGN

Chain ID: A

ChEMBL ID:

UniProt ID: P11938

Base Structure: X-ray

Registration Date: 2023-06-21

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	OptAll
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	-1973559.87835
FMO2-HF: Nuclear repulsion	1896214.615194
FMO2-HF: Total energy	-77345.263155
FMO2-MP2: Total energy	-77576.738927

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:360:LYS)

Summations of interaction energy for fragment #1(A:360:LYS)

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.
75.686	77.591	-0.018	-1.006	-0.881	0.003

Interaction energy analysis for fragmet #1(A:360:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.973 / q_NPA : 0.977

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	362	SER	0	-0.015	-0.016	3.867	-2.543	-0.638	-0.018	-1.006	-0.881	0.003
4	A	363	PHE	0	-0.034	-0.013	6.247	0.496	0.496	0.000	0.000	0.000	0.000
5	A	364	THR	0	-0.006	-0.030	9.120	0.136	0.136	0.000	0.000	0.000	0.000
6	A	365	ASP	-1	-0.785	-0.880	12.486	-15.615	-15.615	0.000	0.000	0.000	0.000
7	A	366	GLU	-1	-0.813	-0.884	15.900	-16.116	-16.116	0.000	0.000	0.000	0.000
8	A	367	GLU	-1	-0.766	-0.867	10.310	-24.015	-24.015	0.000	0.000	0.000	0.000
9	A	368	ASP	-1	-0.767	-0.856	12.991	-20.852	-20.852	0.000	0.000	0.000	0.000
10	A	369	GLU	-1	-0.753	-0.886	15.276	-13.599	-13.599	0.000	0.000	0.000	0.000
11	A	370	PHE	0	-0.003	0.021	15.610	0.667	0.667	0.000	0.000	0.000	0.000
12	A	371	ILE	0	-0.028	-0.025	12.152	0.242	0.242	0.000	0.000	0.000	0.000
13	A	372	LEU	0	-0.044	-0.013	16.769	0.499	0.499	0.000	0.000	0.000	0.000
14	A	373	ASP	-1	-0.786	-0.878	19.786	-11.308	-11.308	0.000	0.000	0.000	0.000
15	A	374	VAL	0	0.047	0.026	19.420	0.574	0.574	0.000	0.000	0.000	0.000
16	A	375	VAL	0	-0.022	-0.015	19.081	0.480	0.480	0.000	0.000	0.000	0.000
17	A	376	ARG	1	0.753	0.868	21.860	13.388	13.388	0.000	0.000	0.000	0.000
18	A	377	LYS	1	0.860	0.925	24.537	11.813	11.813	0.000	0.000	0.000	0.000
19	A	378	ASN	0	-0.024	-0.012	23.317	0.457	0.457	0.000	0.000	0.000	0.000
20	A	379	PRO	0	0.077	0.055	25.000	-0.390	-0.390	0.000	0.000	0.000	0.000
21	A	380	THR	0	-0.010	-0.003	26.588	-0.345	-0.345	0.000	0.000	0.000	0.000
22	A	381	ARG	1	0.777	0.841	22.158	13.082	13.082	0.000	0.000	0.000	0.000
23	A	382	ARG	1	0.891	0.961	22.055	10.850	10.850	0.000	0.000	0.000	0.000
24	A	383	THR	0	0.003	0.012	20.598	-0.673	-0.673	0.000	0.000	0.000	0.000
25	A	384	THR	0	-0.065	-0.028	20.516	-0.498	-0.498	0.000	0.000	0.000	0.000
26	A	385	HIS	0	0.042	0.020	14.525	-1.039	-1.039	0.000	0.000	0.000	0.000
27	A	386	THR	0	0.048	0.021	17.248	-0.618	-0.618	0.000	0.000	0.000	0.000
28	A	387	LEU	0	0.028	0.034	18.686	-0.128	-0.128	0.000	0.000	0.000	0.000
29	A	388	TYR	0	0.001	-0.035	14.187	-0.188	-0.188	0.000	0.000	0.000	0.000
30	A	389	ASP	-1	-0.850	-0.946	13.989	-20.205	-20.205	0.000	0.000	0.000	0.000
31	A	390	GLU	-1	-0.791	-0.842	15.023	-14.005	-14.005	0.000	0.000	0.000	0.000
32	A	391	ILE	0	-0.010	-0.004	13.771	0.129	0.129	0.000	0.000	0.000	0.000
33	A	392	SER	0	-0.039	-0.043	11.222	-0.314	-0.314	0.000	0.000	0.000	0.000
34	A	393	HIS	0	-0.026	-0.007	12.768	-0.167	-0.167	0.000	0.000	0.000	0.000
35	A	394	TYR	0	-0.044	-0.022	15.108	0.722	0.722	0.000	0.000	0.000	0.000
36	A	395	VAL	0	-0.022	-0.001	11.185	0.085	0.085	0.000	0.000	0.000	0.000
37	A	396	PRO	0	0.068	0.032	10.068	-1.939	-1.939	0.000	0.000	0.000	0.000
38	A	397	ASN	0	-0.054	-0.017	6.953	-1.593	-1.593	0.000	0.000	0.000	0.000
39	A	398	HIS	1	0.722	0.849	5.226	26.210	26.210	0.000	0.000	0.000	0.000
40	A	399	THR	0	0.088	0.045	6.907	1.940	1.940	0.000	0.000	0.000	0.000
41	A	400	GLY	0	0.125	0.060	8.946	-0.893	-0.893	0.000	0.000	0.000	0.000
42	A	401	ASN	0	-0.054	-0.036	8.964	2.508	2.508	0.000	0.000	0.000	0.000
43	A	402	SER	0	-0.058	-0.035	6.504	-0.141	-0.141	0.000	0.000	0.000	0.000
44	A	403	ILE	0	0.060	0.037	8.383	0.573	0.573	0.000	0.000	0.000	0.000
45	A	404	ARG	1	0.859	0.924	11.075	19.665	19.665	0.000	0.000	0.000	0.000
46	A	405	HIS	0	-0.039	-0.026	8.403	2.636	2.636	0.000	0.000	0.000	0.000
47	A	406	ARG	1	0.848	0.906	9.789	24.872	24.872	0.000	0.000	0.000	0.000
48	A	407	PHE	0	0.076	0.020	11.754	1.423	1.423	0.000	0.000	0.000	0.000
49	A	408	ARG	1	0.902	0.949	13.251	20.885	20.885	0.000	0.000	0.000	0.000
50	A	409	VAL	0	-0.012	0.019	12.560	1.175	1.175	0.000	0.000	0.000	0.000
51	A	410	TYR	0	-0.024	-0.008	10.146	-0.081	-0.081	0.000	0.000	0.000	0.000
52	A	411	LEU	0	0.011	0.015	14.273	1.115	1.115	0.000	0.000	0.000	0.000
53	A	412	SER	0	-0.020	-0.013	17.366	1.075	1.075	0.000	0.000	0.000	0.000
54	A	413	LYS	1	0.851	0.907	16.916	17.662	17.662	0.000	0.000	0.000	0.000
55	A	414	ARG	1	0.793	0.874	15.824	16.560	16.560	0.000	0.000	0.000	0.000
56	A	415	LEU	0	-0.038	-0.012	21.838	0.341	0.341	0.000	0.000	0.000	0.000
57	A	416	GLU	-1	-0.821	-0.891	23.343	-10.371	-10.371	0.000	0.000	0.000	0.000
58	A	417	TYR	0	-0.061	-0.031	26.833	0.548	0.548	0.000	0.000	0.000	0.000
59	A	418	VAL	0	-0.023	-0.019	26.273	-0.526	-0.526	0.000	0.000	0.000	0.000
60	A	419	TYR	0	0.028	-0.001	26.502	0.423	0.423	0.000	0.000	0.000	0.000
61	A	420	GLU	-1	-0.911	-0.958	30.502	-8.692	-8.692	0.000	0.000	0.000	0.000
62	A	421	VAL	0	-0.016	-0.024	30.453	-0.051	-0.051	0.000	0.000	0.000	0.000
63	A	422	ASP	-1	-0.746	-0.886	33.697	-8.136	-8.136	0.000	0.000	0.000	0.000
64	A	423	LYS	1	0.861	0.938	35.668	7.422	7.422	0.000	0.000	0.000	0.000
65	A	424	PHE	0	-0.014	-0.011	37.041	-0.019	-0.019	0.000	0.000	0.000	0.000
66	A	425	GLY	0	-0.033	-0.010	32.873	-0.134	-0.134	0.000	0.000	0.000	0.000
67	A	426	LYS	1	0.867	0.928	31.737	8.471	8.471	0.000	0.000	0.000	0.000
68	A	427	LEU	0	-0.001	0.006	28.614	0.127	0.127	0.000	0.000	0.000	0.000
69	A	428	VAL	0	-0.006	0.006	32.995	0.183	0.183	0.000	0.000	0.000	0.000
70	A	429	ARG	1	0.803	0.898	34.329	8.318	8.318	0.000	0.000	0.000	0.000
71	A	430	ASP	-1	-0.810	-0.881	37.536	-7.697	-7.697	0.000	0.000	0.000	0.000
72	A	431	ASP	-1	-0.918	-0.965	40.722	-6.959	-6.959	0.000	0.000	0.000	0.000
73	A	432	ASP	-1	-0.908	-0.936	40.474	-7.167	-7.167	0.000	0.000	0.000	0.000
74	A	433	GLY	0	-0.049	-0.024	37.817	-0.140	-0.140	0.000	0.000	0.000	0.000
75	A	434	ASN	0	-0.058	-0.046	35.413	-0.501	-0.501	0.000	0.000	0.000	0.000
76	A	435	LEU	0	-0.039	-0.033	30.103	-0.119	-0.119	0.000	0.000	0.000	0.000
77	A	436	ILE	0	0.049	0.041	34.199	-0.054	-0.054	0.000	0.000	0.000	0.000
78	A	437	LYS	1	0.891	0.956	30.301	9.623	9.623	0.000	0.000	0.000	0.000
79	A	438	THR	0	0.053	0.026	32.296	0.253	0.253	0.000	0.000	0.000	0.000
80	A	439	LYS	1	0.855	0.898	30.163	9.836	9.836	0.000	0.000	0.000	0.000
81	A	440	VAL	0	-0.021	0.005	31.963	-0.176	-0.176	0.000	0.000	0.000	0.000
82	A	441	LEU	0	-0.010	-0.009	26.922	-0.108	-0.108	0.000	0.000	0.000	0.000
83	A	442	PRO	0	0.069	0.049	29.837	0.209	0.209	0.000	0.000	0.000	0.000
84	A	443	PRO	0	0.025	0.008	30.369	-0.400	-0.400	0.000	0.000	0.000	0.000
85	A	444	SER	0	-0.007	-0.009	26.949	-0.225	-0.225	0.000	0.000	0.000	0.000
86	A	445	ILE	0	-0.005	-0.011	25.949	0.292	0.292	0.000	0.000	0.000	0.000
87	A	446	LYS	1	0.912	0.956	27.078	11.224	11.224	0.000	0.000	0.000	0.000
88	A	447	ARG	1	0.875	0.921	29.495	8.365	8.365	0.000	0.000	0.000	0.000
89	A	448	LYS	1	0.963	0.974	28.219	10.805	10.805	0.000	0.000	0.000	0.000
90	A	449	PHE	0	0.007	-0.002	32.140	0.099	0.099	0.000	0.000	0.000	0.000
91	A	450	SER	0	-0.036	-0.036	35.088	-0.230	-0.230	0.000	0.000	0.000	0.000
92	A	451	ALA	0	0.107	0.051	37.729	0.037	0.037	0.000	0.000	0.000	0.000
93	A	452	ASP	-1	-0.687	-0.800	40.210	-7.474	-7.474	0.000	0.000	0.000	0.000
94	A	453	GLU	-1	-0.833	-0.857	38.191	-8.201	-8.201	0.000	0.000	0.000	0.000
95	A	454	ASP	-1	-0.782	-0.863	38.372	-8.260	-8.260	0.000	0.000	0.000	0.000
96	A	455	TYR	0	-0.007	-0.026	41.567	0.089	0.089	0.000	0.000	0.000	0.000
97	A	456	THR	0	-0.013	-0.023	44.894	0.208	0.208	0.000	0.000	0.000	0.000
98	A	457	LEU	0	-0.071	-0.038	41.864	0.125	0.125	0.000	0.000	0.000	0.000
99	A	458	ALA	0	-0.001	-0.003	45.248	0.123	0.123	0.000	0.000	0.000	0.000
100	A	459	ILE	0	0.066	0.037	46.856	0.153	0.153	0.000	0.000	0.000	0.000
101	A	460	ALA	0	-0.009	0.006	48.570	0.155	0.155	0.000	0.000	0.000	0.000
102	A	461	VAL	0	-0.043	-0.023	47.017	0.120	0.120	0.000	0.000	0.000	0.000
103	A	462	LYS	1	0.860	0.939	50.185	6.116	6.116	0.000	0.000	0.000	0.000
104	A	463	LYS	1	0.853	0.893	52.538	5.888	5.888	0.000	0.000	0.000	0.000
105	A	464	GLN	0	-0.067	-0.037	52.755	0.084	0.084	0.000	0.000	0.000	0.000
106	A	465	PHE	0	-0.005	-0.029	49.993	0.081	0.081	0.000	0.000	0.000	0.000
107	A	466	TYR	0	0.022	0.017	55.359	0.051	0.051	0.000	0.000	0.000	0.000
108	A	467	ARG	1	0.902	0.951	55.061	5.776	5.776	0.000	0.000	0.000	0.000
109	A	468	ASP	-1	-0.846	-0.900	55.989	-5.650	-5.650	0.000	0.000	0.000	0.000
110	A	469	LEU	0	-0.052	-0.029	57.071	0.071	0.071	0.000	0.000	0.000	0.000
111	A	470	PHE	0	0.006	-0.001	60.827	0.054	0.054	0.000	0.000	0.000	0.000
112	A	471	GLN	0	-0.022	0.002	62.202	0.116	0.116	0.000	0.000	0.000	0.000
113	A	472	ILE	0	0.000	0.008	63.486	0.082	0.082	0.000	0.000	0.000	0.000
114	A	473	ASP	-1	-0.807	-0.902	61.655	-5.289	-5.289	0.000	0.000	0.000	0.000
115	A	474	PRO	0	-0.064	-0.043	57.909	0.040	0.040	0.000	0.000	0.000	0.000
116	A	475	ASP	-1	-0.809	-0.868	58.244	-5.589	-5.589	0.000	0.000	0.000	0.000
117	A	476	THR	0	-0.059	-0.052	61.118	0.076	0.076	0.000	0.000	0.000	0.000
118	A	477	GLY	0	0.040	0.025	64.563	0.071	0.071	0.000	0.000	0.000	0.000
119	A	478	ARG	1	0.925	0.974	65.385	4.888	4.888	0.000	0.000	0.000	0.000
120	A	479	SER	0	0.034	0.011	66.520	-0.094	-0.094	0.000	0.000	0.000	0.000
121	A	480	LEU	0	-0.067	-0.046	62.237	0.016	0.016	0.000	0.000	0.000	0.000
122	A	481	ILE	0	-0.036	0.003	66.595	0.046	0.046	0.000	0.000	0.000	0.000
123	A	513	ARG	1	0.816	0.896	54.336	5.757	5.757	0.000	0.000	0.000	0.000
124	A	514	THR	0	0.046	0.026	53.225	-0.051	-0.051	0.000	0.000	0.000	0.000
125	A	515	GLN	0	-0.037	-0.039	51.422	0.167	0.167	0.000	0.000	0.000	0.000
126	A	516	SER	0	0.067	0.029	50.623	-0.059	-0.059	0.000	0.000	0.000	0.000
127	A	517	ARG	1	0.812	0.926	50.849	5.854	5.854	0.000	0.000	0.000	0.000
128	A	518	ARG	1	1.004	0.980	42.396	7.144	7.144	0.000	0.000	0.000	0.000
129	A	519	GLY	0	-0.015	-0.001	48.436	-0.125	-0.125	0.000	0.000	0.000	0.000
130	A	520	PRO	0	0.026	0.018	51.059	0.056	0.056	0.000	0.000	0.000	0.000
131	A	521	ILE	0	0.017	0.003	47.883	0.010	0.010	0.000	0.000	0.000	0.000
132	A	522	ALA	0	0.028	0.025	51.210	0.035	0.035	0.000	0.000	0.000	0.000
133	A	523	ARG	1	0.942	0.942	51.532	5.705	5.705	0.000	0.000	0.000	0.000
134	A	524	GLU	-1	-0.800	-0.864	49.851	-6.038	-6.038	0.000	0.000	0.000	0.000
135	A	525	PHE	0	0.017	0.021	47.321	-0.042	-0.042	0.000	0.000	0.000	0.000
136	A	526	PHE	0	0.020	-0.004	44.233	-0.053	-0.053	0.000	0.000	0.000	0.000
137	A	527	LYS	1	0.866	0.947	45.590	6.334	6.334	0.000	0.000	0.000	0.000
138	A	528	HIS	1	0.848	0.873	47.028	6.156	6.156	0.000	0.000	0.000	0.000
139	A	529	PHE	0	0.050	0.032	43.715	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	530	ALA	0	-0.040	-0.036	43.073	-0.096	-0.096	0.000	0.000	0.000	0.000
141	A	531	GLU	-1	-0.881	-0.923	44.620	-6.481	-6.481	0.000	0.000	0.000	0.000
142	A	532	GLU	-1	-0.866	-0.911	47.272	-6.350	-6.350	0.000	0.000	0.000	0.000
143	A	533	HIS	1	0.803	0.890	43.939	6.748	6.748	0.000	0.000	0.000	0.000
144	A	534	ALA	0	0.089	0.040	42.639	-0.201	-0.201	0.000	0.000	0.000	0.000
145	A	535	ALA	0	-0.029	-0.001	38.943	-0.194	-0.194	0.000	0.000	0.000	0.000
146	A	536	HIS	1	0.751	0.862	35.116	8.327	8.327	0.000	0.000	0.000	0.000
147	A	537	THR	0	0.081	0.042	37.324	0.186	0.186	0.000	0.000	0.000	0.000
148	A	538	GLU	-1	-0.799	-0.914	39.794	-7.114	-7.114	0.000	0.000	0.000	0.000
149	A	539	ASN	0	-0.003	-0.021	37.786	0.107	0.107	0.000	0.000	0.000	0.000
150	A	540	ALA	0	-0.020	0.005	35.993	-0.111	-0.111	0.000	0.000	0.000	0.000
151	A	541	TRP	0	0.060	0.031	37.338	-0.135	-0.135	0.000	0.000	0.000	0.000
152	A	542	ARG	1	0.966	0.994	40.491	7.480	7.480	0.000	0.000	0.000	0.000
153	A	543	ASP	-1	-0.815	-0.895	35.304	-8.781	-8.781	0.000	0.000	0.000	0.000
154	A	544	ARG	1	0.752	0.868	34.394	8.696	8.696	0.000	0.000	0.000	0.000
155	A	545	PHE	0	0.062	0.015	38.155	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	546	ARG	1	0.833	0.906	38.127	8.116	8.116	0.000	0.000	0.000	0.000
157	A	547	LYS	1	0.806	0.885	34.053	9.101	9.101	0.000	0.000	0.000	0.000
158	A	548	PHE	0	-0.001	0.000	32.066	-0.240	-0.240	0.000	0.000	0.000	0.000
159	A	549	LEU	0	0.066	0.030	38.066	0.095	0.095	0.000	0.000	0.000	0.000
160	A	550	LEU	0	-0.093	-0.045	41.760	0.146	0.146	0.000	0.000	0.000	0.000
161	A	551	ALA	0	-0.057	-0.017	38.872	0.059	0.059	0.000	0.000	0.000	0.000
162	A	552	TYR	0	-0.014	-0.001	38.964	-0.131	-0.131	0.000	0.000	0.000	0.000
163	A	553	GLY	0	0.052	0.041	41.438	0.106	0.106	0.000	0.000	0.000	0.000
164	A	554	ILE	0	-0.041	-0.043	45.162	-0.041	-0.041	0.000	0.000	0.000	0.000
165	A	555	ASP	-1	-0.734	-0.865	47.251	-6.159	-6.159	0.000	0.000	0.000	0.000
166	A	556	ASP	-1	-0.848	-0.893	45.507	-6.694	-6.694	0.000	0.000	0.000	0.000
167	A	557	TYR	0	-0.040	-0.058	39.912	-0.048	-0.048	0.000	0.000	0.000	0.000
168	A	558	ILE	0	-0.088	-0.039	44.754	-0.012	-0.012	0.000	0.000	0.000	0.000
169	A	559	SER	0	-0.009	-0.023	47.929	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	560	TYR	0	-0.063	-0.064	40.741	-0.012	-0.012	0.000	0.000	0.000	0.000
171	A	561	TYR	0	-0.005	-0.037	43.230	0.058	0.058	0.000	0.000	0.000	0.000
172	A	562	GLU	-1	-0.861	-0.922	45.691	-6.154	-6.154	0.000	0.000	0.000	0.000
173	A	563	ALA	0	-0.037	0.004	47.668	0.119	0.119	0.000	0.000	0.000	0.000
174	A	564	GLU	-1	-1.050	-1.010	43.557	-7.104	-7.104	0.000	0.000	0.000	0.000
175	A	572	GLU	-1	-0.784	-0.867	36.748	-7.908	-7.908	0.000	0.000	0.000	0.000
176	A	573	PRO	0	-0.076	-0.005	34.292	0.115	0.115	0.000	0.000	0.000	0.000
177	A	574	MET	0	0.013	0.020	35.719	-0.167	-0.167	0.000	0.000	0.000	0.000
178	A	575	LYS	1	0.914	0.939	27.236	10.711	10.711	0.000	0.000	0.000	0.000
179	A	576	ASN	0	-0.029	-0.042	28.597	-0.170	-0.170	0.000	0.000	0.000	0.000
180	A	577	LEU	0	0.083	0.068	31.670	-0.049	-0.049	0.000	0.000	0.000	0.000
181	A	578	THR	0	-0.046	-0.004	29.884	0.020	0.020	0.000	0.000	0.000	0.000
182	A	587	PRO	0	0.058	0.007	18.336	0.017	0.017	0.000	0.000	0.000	0.000
183	A	588	THR	0	-0.029	-0.009	16.191	0.670	0.670	0.000	0.000	0.000	0.000
184	A	589	PRO	0	0.009	0.003	17.237	-0.796	-0.796	0.000	0.000	0.000	0.000
185	A	590	GLY	0	-0.029	-0.022	16.750	-0.161	-0.161	0.000	0.000	0.000	0.000
186	A	591	ASN	0	0.017	0.011	11.491	-2.828	-2.828	0.000	0.000	0.000	0.000
187	A	592	TYR	0	0.011	0.025	13.337	0.496	0.496	0.000	0.000	0.000	0.000
188	A	593	ASN	0	-0.063	-0.039	9.259	-2.422	-2.422	0.000	0.000	0.000	0.000
189	A	594	SER	0	0.069	0.046	7.775	0.635	0.635	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:360:LYS)