FMO DATABASE

FMODB ID: 2JYMR

Calculation Name: 4RNS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4RNS

Chain ID: A

ChEMBL ID:

UniProt ID: P52679

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	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	214
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2532766.273853
FMO2-HF: Nuclear repulsion	2448611.236165
FMO2-HF: Total energy	-84155.037688
FMO2-MP2: Total energy	-84404.829522

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:89:ARG)

Summations of interaction energy for fragment #1(A:89:ARG)

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.
-84.344	-85.071	22.044	-10.056	-11.262	-0.105

Interaction energy analysis for fragmet #1(A:89:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.871 / q_NPA : 0.900

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	91	ASP	-1	-0.757	-0.836	3.856	-22.535	-20.103	-0.024	-1.214	-1.194	-0.003
4	A	92	PRO	0	-0.052	-0.034	6.363	-0.486	-0.486	0.000	0.000	0.000	0.000
5	A	93	GLY	0	0.045	0.036	9.832	0.745	0.745	0.000	0.000	0.000	0.000
6	A	94	THR	0	-0.082	-0.074	8.665	0.357	0.357	0.000	0.000	0.000	0.000
7	A	95	SER	0	-0.048	-0.011	7.311	-0.320	-0.320	0.000	0.000	0.000	0.000
8	A	96	ASN	0	0.046	0.008	9.283	-0.135	-0.135	0.000	0.000	0.000	0.000
9	A	97	ARG	1	0.751	0.869	3.704	48.439	48.610	-0.001	-0.018	-0.152	0.000
10	A	98	ASN	0	-0.004	0.000	10.150	2.310	2.310	0.000	0.000	0.000	0.000
11	A	99	PHE	0	0.013	0.008	7.947	-1.460	-1.460	0.000	0.000	0.000	0.000
12	A	100	ARG	1	0.852	0.918	11.266	22.493	22.493	0.000	0.000	0.000	0.000
13	A	101	ILE	0	0.012	0.008	13.194	-0.735	-0.735	0.000	0.000	0.000	0.000
14	A	102	ALA	0	0.020	0.022	15.711	0.970	0.970	0.000	0.000	0.000	0.000
15	A	103	ALA	0	0.016	-0.005	18.300	0.113	0.113	0.000	0.000	0.000	0.000
16	A	104	SER	0	0.049	0.028	21.674	0.032	0.032	0.000	0.000	0.000	0.000
17	A	105	ASP	-1	-0.706	-0.852	24.767	-10.795	-10.795	0.000	0.000	0.000	0.000
18	A	106	PHE	0	0.018	-0.003	26.632	-0.148	-0.148	0.000	0.000	0.000	0.000
19	A	107	GLY	0	0.023	0.016	24.215	-0.063	-0.063	0.000	0.000	0.000	0.000
20	A	108	GLN	0	-0.030	-0.043	21.186	-0.594	-0.594	0.000	0.000	0.000	0.000
21	A	109	ALA	0	0.006	0.004	23.018	-0.251	-0.251	0.000	0.000	0.000	0.000
22	A	110	LEU	0	-0.060	-0.023	25.490	0.139	0.139	0.000	0.000	0.000	0.000
23	A	111	MET	0	-0.016	0.008	18.938	-0.192	-0.192	0.000	0.000	0.000	0.000
24	A	112	LEU	0	0.013	-0.007	19.193	-0.216	-0.216	0.000	0.000	0.000	0.000
25	A	113	PRO	0	0.010	-0.002	21.422	-0.256	-0.256	0.000	0.000	0.000	0.000
26	A	114	ARG	1	0.839	0.921	22.550	11.715	11.715	0.000	0.000	0.000	0.000
27	A	115	LEU	0	-0.017	-0.009	16.537	-0.271	-0.271	0.000	0.000	0.000	0.000
28	A	116	TYR	0	-0.071	-0.051	19.392	-0.317	-0.317	0.000	0.000	0.000	0.000
29	A	117	ALA	0	0.068	0.031	20.970	-0.199	-0.199	0.000	0.000	0.000	0.000
30	A	118	THR	0	0.005	-0.005	15.981	0.155	0.155	0.000	0.000	0.000	0.000
31	A	119	LEU	0	-0.033	0.001	15.251	-0.822	-0.822	0.000	0.000	0.000	0.000
32	A	120	GLU	-1	-0.832	-0.889	17.589	-13.933	-13.933	0.000	0.000	0.000	0.000
33	A	121	GLU	-1	-0.962	-0.976	19.700	-12.559	-12.559	0.000	0.000	0.000	0.000
34	A	122	THR	0	-0.148	-0.094	14.879	-0.434	-0.434	0.000	0.000	0.000	0.000
35	A	123	ALA	0	-0.039	-0.022	12.922	-1.220	-1.220	0.000	0.000	0.000	0.000
36	A	124	PRO	0	0.097	0.055	14.346	-0.540	-0.540	0.000	0.000	0.000	0.000
37	A	125	GLN	0	-0.055	-0.027	13.907	1.093	1.093	0.000	0.000	0.000	0.000
38	A	126	VAL	0	-0.089	-0.022	10.775	-0.946	-0.946	0.000	0.000	0.000	0.000
39	A	127	ARG	1	0.937	0.967	13.406	19.315	19.315	0.000	0.000	0.000	0.000
40	A	128	VAL	0	0.028	-0.001	13.632	-1.632	-1.632	0.000	0.000	0.000	0.000
41	A	129	THR	0	-0.019	-0.007	15.233	1.427	1.427	0.000	0.000	0.000	0.000
42	A	130	GLY	0	0.012	0.011	16.603	-0.715	-0.715	0.000	0.000	0.000	0.000
43	A	131	VAL	0	-0.022	-0.019	16.798	0.233	0.233	0.000	0.000	0.000	0.000
44	A	132	ASN	0	0.034	0.023	19.836	-0.288	-0.288	0.000	0.000	0.000	0.000
45	A	133	LEU	0	0.014	0.037	22.249	-0.507	-0.507	0.000	0.000	0.000	0.000
46	A	134	ARG	1	0.880	0.907	21.955	13.600	13.600	0.000	0.000	0.000	0.000
47	A	135	HIS	0	0.049	0.032	24.626	-0.149	-0.149	0.000	0.000	0.000	0.000
48	A	136	GLY	0	0.000	0.030	23.627	0.244	0.244	0.000	0.000	0.000	0.000
49	A	137	PRO	0	0.047	0.010	21.679	-0.116	-0.116	0.000	0.000	0.000	0.000
50	A	138	LEU	0	0.034	0.024	18.109	-0.833	-0.833	0.000	0.000	0.000	0.000
51	A	139	VAL	0	0.022	0.000	17.589	-1.013	-1.013	0.000	0.000	0.000	0.000
52	A	140	GLU	-1	-0.898	-0.955	16.342	-15.576	-15.576	0.000	0.000	0.000	0.000
53	A	141	GLU	-1	-0.870	-0.900	15.378	-18.624	-18.624	0.000	0.000	0.000	0.000
54	A	142	LEU	0	-0.042	-0.022	12.979	-1.552	-1.552	0.000	0.000	0.000	0.000
55	A	143	GLU	-1	-0.870	-0.919	11.672	-24.939	-24.939	0.000	0.000	0.000	0.000
56	A	144	SER	0	0.012	-0.023	11.100	-2.670	-2.670	0.000	0.000	0.000	0.000
57	A	145	GLY	0	-0.044	-0.016	8.824	-1.922	-1.922	0.000	0.000	0.000	0.000
58	A	146	SER	0	-0.077	-0.036	9.617	-0.876	-0.876	0.000	0.000	0.000	0.000
59	A	147	ILE	0	-0.024	-0.015	12.386	0.947	0.947	0.000	0.000	0.000	0.000
60	A	148	ASP	-1	-0.792	-0.878	7.816	-35.034	-35.034	0.000	0.000	0.000	0.000
61	A	149	ILE	0	-0.019	-0.010	10.310	-0.434	-0.434	0.000	0.000	0.000	0.000
62	A	150	ALA	0	0.030	0.030	13.440	0.587	0.587	0.000	0.000	0.000	0.000
63	A	151	PHE	0	-0.035	-0.033	17.164	-0.063	-0.063	0.000	0.000	0.000	0.000
64	A	152	GLY	0	0.018	0.004	19.887	0.444	0.444	0.000	0.000	0.000	0.000
65	A	153	GLY	0	0.045	0.012	23.540	-0.088	-0.088	0.000	0.000	0.000	0.000
66	A	154	PHE	0	0.008	0.006	20.993	0.216	0.216	0.000	0.000	0.000	0.000
67	A	155	PRO	0	0.004	0.006	24.034	-0.393	-0.393	0.000	0.000	0.000	0.000
68	A	156	THR	0	0.013	0.010	23.694	-0.029	-0.029	0.000	0.000	0.000	0.000
69	A	157	LEU	0	-0.059	-0.019	18.784	-0.401	-0.401	0.000	0.000	0.000	0.000
70	A	158	SER	0	-0.017	-0.012	21.792	0.199	0.199	0.000	0.000	0.000	0.000
71	A	159	ALA	0	0.029	0.008	20.551	-0.508	-0.508	0.000	0.000	0.000	0.000
72	A	160	GLY	0	0.029	0.025	17.311	-0.326	-0.326	0.000	0.000	0.000	0.000
73	A	161	ILE	0	-0.056	-0.028	15.567	-1.535	-1.535	0.000	0.000	0.000	0.000
74	A	162	LYS	1	0.847	0.930	14.096	20.853	20.853	0.000	0.000	0.000	0.000
75	A	163	THR	0	0.005	-0.012	16.665	-0.120	-0.120	0.000	0.000	0.000	0.000
76	A	164	GLN	0	0.032	0.016	18.010	-0.649	-0.649	0.000	0.000	0.000	0.000
77	A	165	THR	0	-0.019	-0.016	20.281	-0.275	-0.275	0.000	0.000	0.000	0.000
78	A	166	LEU	0	-0.067	-0.026	19.670	-0.149	-0.149	0.000	0.000	0.000	0.000
79	A	167	PHE	0	-0.042	-0.024	23.836	0.308	0.308	0.000	0.000	0.000	0.000
80	A	168	ARG	1	0.863	0.916	27.501	9.588	9.588	0.000	0.000	0.000	0.000
81	A	169	GLU	-1	-0.789	-0.880	30.065	-9.735	-9.735	0.000	0.000	0.000	0.000
82	A	170	GLU	-1	-0.754	-0.837	31.980	-8.862	-8.862	0.000	0.000	0.000	0.000
83	A	171	TYR	0	-0.015	-0.037	33.184	-0.133	-0.133	0.000	0.000	0.000	0.000
84	A	172	VAL	0	-0.034	-0.013	37.466	0.196	0.196	0.000	0.000	0.000	0.000
85	A	173	CYS	0	-0.054	-0.010	39.949	-0.131	-0.131	0.000	0.000	0.000	0.000
86	A	174	VAL	0	-0.003	0.000	40.196	0.010	0.010	0.000	0.000	0.000	0.000
87	A	175	MET	0	0.004	0.016	43.181	0.006	0.006	0.000	0.000	0.000	0.000
88	A	176	ARG	1	0.838	0.887	45.916	6.474	6.474	0.000	0.000	0.000	0.000
89	A	177	GLN	0	-0.055	-0.038	47.084	0.252	0.252	0.000	0.000	0.000	0.000
90	A	178	SER	0	0.002	-0.001	49.610	0.079	0.079	0.000	0.000	0.000	0.000
91	A	179	HIS	0	-0.006	0.017	49.046	0.165	0.165	0.000	0.000	0.000	0.000
92	A	180	PRO	0	0.009	-0.009	51.977	0.052	0.052	0.000	0.000	0.000	0.000
93	A	181	ALA	0	0.001	-0.013	52.548	0.096	0.096	0.000	0.000	0.000	0.000
94	A	182	LEU	0	-0.029	0.003	50.060	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	183	THR	0	-0.069	-0.028	53.419	0.025	0.025	0.000	0.000	0.000	0.000
96	A	184	HIS	0	-0.032	-0.005	56.083	0.157	0.157	0.000	0.000	0.000	0.000
97	A	185	GLY	0	0.008	0.013	55.121	-0.089	-0.089	0.000	0.000	0.000	0.000
98	A	186	LEU	0	-0.030	-0.031	49.745	0.022	0.022	0.000	0.000	0.000	0.000
99	A	187	ASP	-1	-0.827	-0.905	52.296	-5.807	-5.807	0.000	0.000	0.000	0.000
100	A	188	LEU	0	0.037	0.003	49.226	-0.068	-0.068	0.000	0.000	0.000	0.000
101	A	189	GLU	-1	-0.773	-0.843	51.797	-5.938	-5.938	0.000	0.000	0.000	0.000
102	A	190	ALA	0	0.015	0.004	54.280	-0.018	-0.018	0.000	0.000	0.000	0.000
103	A	191	PHE	0	0.032	0.001	44.716	-0.071	-0.071	0.000	0.000	0.000	0.000
104	A	192	ARG	1	0.795	0.869	49.956	5.965	5.965	0.000	0.000	0.000	0.000
105	A	193	GLN	0	-0.019	-0.006	51.120	-0.046	-0.046	0.000	0.000	0.000	0.000
106	A	194	CYS	0	-0.057	-0.013	50.459	0.045	0.045	0.000	0.000	0.000	0.000
107	A	195	ARG	1	0.826	0.914	49.032	5.989	5.989	0.000	0.000	0.000	0.000
108	A	196	HIS	1	0.843	0.924	44.276	6.772	6.772	0.000	0.000	0.000	0.000
109	A	197	ILE	0	-0.026	-0.004	39.433	0.038	0.038	0.000	0.000	0.000	0.000
110	A	198	ILE	0	0.014	0.013	38.315	-0.034	-0.034	0.000	0.000	0.000	0.000
111	A	199	VAL	0	-0.023	-0.015	32.675	-0.031	-0.031	0.000	0.000	0.000	0.000
112	A	200	THR	0	-0.057	-0.057	33.577	0.190	0.190	0.000	0.000	0.000	0.000
113	A	201	ALA	0	-0.016	-0.037	30.112	-0.287	-0.287	0.000	0.000	0.000	0.000
114	A	202	HIS	0	0.017	-0.012	29.940	-0.412	-0.412	0.000	0.000	0.000	0.000
115	A	203	GLU	-1	-0.838	-0.881	30.509	-9.715	-9.715	0.000	0.000	0.000	0.000
116	A	204	PHE	0	-0.075	-0.045	25.872	-0.444	-0.444	0.000	0.000	0.000	0.000
117	A	205	ASN	0	-0.056	-0.016	25.705	-0.713	-0.713	0.000	0.000	0.000	0.000
118	A	206	HIS	0	0.023	0.010	25.090	-0.169	-0.169	0.000	0.000	0.000	0.000
119	A	207	VAL	0	0.044	0.001	27.509	0.364	0.364	0.000	0.000	0.000	0.000
120	A	208	HIS	0	-0.008	0.021	29.763	0.183	0.183	0.000	0.000	0.000	0.000
121	A	209	GLU	-1	-0.857	-0.936	29.990	-9.983	-9.983	0.000	0.000	0.000	0.000
122	A	210	GLN	0	-0.018	-0.012	32.445	0.417	0.417	0.000	0.000	0.000	0.000
123	A	211	VAL	0	-0.002	-0.007	35.353	0.292	0.292	0.000	0.000	0.000	0.000
124	A	212	GLU	-1	-0.795	-0.880	34.741	-8.684	-8.684	0.000	0.000	0.000	0.000
125	A	213	ALA	0	0.025	0.007	37.447	0.253	0.253	0.000	0.000	0.000	0.000
126	A	214	ARG	1	0.822	0.895	39.390	7.643	7.643	0.000	0.000	0.000	0.000
127	A	215	LEU	0	-0.028	-0.013	39.792	0.220	0.220	0.000	0.000	0.000	0.000
128	A	216	LEU	0	-0.026	-0.019	39.838	0.207	0.207	0.000	0.000	0.000	0.000
129	A	217	GLU	-1	-0.930	-0.940	43.465	-7.020	-7.020	0.000	0.000	0.000	0.000
130	A	218	LEU	0	-0.028	-0.002	45.295	0.184	0.184	0.000	0.000	0.000	0.000
131	A	219	LEU	0	-0.035	-0.020	44.779	0.200	0.200	0.000	0.000	0.000	0.000
132	A	220	PRO	0	0.017	0.019	48.218	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	221	PRO	0	0.056	0.026	48.006	-0.090	-0.090	0.000	0.000	0.000	0.000
134	A	222	GLU	-1	-0.876	-0.939	48.586	-6.089	-6.089	0.000	0.000	0.000	0.000
135	A	223	SER	0	-0.069	-0.056	49.541	0.093	0.093	0.000	0.000	0.000	0.000
136	A	224	ILE	0	-0.009	-0.004	43.457	-0.091	-0.091	0.000	0.000	0.000	0.000
137	A	225	ARG	1	0.908	0.972	46.268	6.388	6.388	0.000	0.000	0.000	0.000
138	A	226	PHE	0	0.006	-0.010	41.991	0.010	0.010	0.000	0.000	0.000	0.000
139	A	227	THR	0	0.006	-0.010	37.881	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	228	THR	0	-0.019	-0.003	35.175	-0.077	-0.077	0.000	0.000	0.000	0.000
141	A	229	GLU	-1	-0.854	-0.922	30.573	-10.123	-10.123	0.000	0.000	0.000	0.000
142	A	230	ASN	0	-0.087	-0.036	29.540	-0.653	-0.653	0.000	0.000	0.000	0.000
143	A	231	PHE	0	0.049	0.006	29.403	0.301	0.301	0.000	0.000	0.000	0.000
144	A	232	LEU	0	-0.015	-0.008	29.138	0.320	0.320	0.000	0.000	0.000	0.000
145	A	233	VAL	0	0.002	-0.002	33.101	0.255	0.255	0.000	0.000	0.000	0.000
146	A	234	SER	0	-0.021	-0.031	35.454	0.296	0.296	0.000	0.000	0.000	0.000
147	A	235	ALA	0	0.018	0.006	36.470	0.244	0.244	0.000	0.000	0.000	0.000
148	A	236	VAL	0	0.043	0.020	37.043	0.201	0.201	0.000	0.000	0.000	0.000
149	A	237	ILE	0	0.012	0.009	39.296	0.227	0.227	0.000	0.000	0.000	0.000
150	A	238	ALA	0	-0.008	0.012	41.288	0.218	0.218	0.000	0.000	0.000	0.000
151	A	239	GLU	-1	-0.794	-0.874	40.780	-7.617	-7.617	0.000	0.000	0.000	0.000
152	A	240	GLU	-1	-0.910	-0.956	43.206	-6.906	-6.906	0.000	0.000	0.000	0.000
153	A	241	THR	0	-0.089	-0.063	45.355	0.199	0.199	0.000	0.000	0.000	0.000
154	A	242	ASP	-1	-0.779	-0.867	46.925	-6.320	-6.320	0.000	0.000	0.000	0.000
155	A	243	VAL	0	-0.093	-0.037	44.225	0.095	0.095	0.000	0.000	0.000	0.000
156	A	244	ILE	0	-0.004	-0.008	44.899	-0.085	-0.085	0.000	0.000	0.000	0.000
157	A	245	LEU	0	0.002	0.011	37.751	-0.033	-0.033	0.000	0.000	0.000	0.000
158	A	246	THR	0	0.004	-0.013	39.070	0.149	0.149	0.000	0.000	0.000	0.000
159	A	247	ILE	0	-0.006	-0.006	35.266	-0.221	-0.221	0.000	0.000	0.000	0.000
160	A	248	PRO	0	0.029	0.012	31.440	0.140	0.140	0.000	0.000	0.000	0.000
161	A	249	SER	0	-0.002	0.000	34.154	0.090	0.090	0.000	0.000	0.000	0.000
162	A	250	ARG	1	0.798	0.870	29.944	10.345	10.345	0.000	0.000	0.000	0.000
163	A	251	LEU	0	-0.020	0.004	32.083	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	252	ALA	0	0.048	0.016	33.771	0.146	0.146	0.000	0.000	0.000	0.000
165	A	253	ARG	1	0.896	0.938	36.055	8.047	8.047	0.000	0.000	0.000	0.000
166	A	254	TRP	0	-0.034	-0.011	32.068	0.174	0.174	0.000	0.000	0.000	0.000
167	A	255	PHE	0	0.035	0.003	34.456	0.048	0.048	0.000	0.000	0.000	0.000
168	A	256	ALA	0	0.019	0.015	38.469	0.186	0.186	0.000	0.000	0.000	0.000
169	A	257	ASN	0	-0.064	-0.023	37.287	0.338	0.338	0.000	0.000	0.000	0.000
170	A	258	ARG	1	0.812	0.887	38.635	7.904	7.904	0.000	0.000	0.000	0.000
171	A	259	GLY	0	-0.005	0.002	41.878	0.130	0.130	0.000	0.000	0.000	0.000
172	A	260	GLY	0	0.027	0.034	43.733	0.169	0.169	0.000	0.000	0.000	0.000
173	A	261	LEU	0	-0.032	-0.018	40.203	0.120	0.120	0.000	0.000	0.000	0.000
174	A	262	THR	0	0.008	0.001	44.080	-0.056	-0.056	0.000	0.000	0.000	0.000
175	A	263	ILE	0	-0.028	-0.023	40.112	-0.091	-0.091	0.000	0.000	0.000	0.000
176	A	264	PHE	0	-0.006	-0.007	43.914	0.158	0.158	0.000	0.000	0.000	0.000
177	A	265	PRO	0	0.045	0.007	43.958	-0.178	-0.178	0.000	0.000	0.000	0.000
178	A	266	VAL	0	0.033	0.022	41.041	0.089	0.089	0.000	0.000	0.000	0.000
179	A	267	PRO	0	-0.027	-0.004	44.367	0.027	0.027	0.000	0.000	0.000	0.000
180	A	268	ILE	0	-0.007	-0.019	43.326	0.128	0.128	0.000	0.000	0.000	0.000
181	A	269	GLU	-1	-0.883	-0.923	42.423	-7.439	-7.439	0.000	0.000	0.000	0.000
182	A	270	LEU	0	-0.016	-0.019	38.600	-0.045	-0.045	0.000	0.000	0.000	0.000
183	A	271	PRO	0	0.000	0.010	34.997	0.018	0.018	0.000	0.000	0.000	0.000
184	A	272	SER	0	-0.013	-0.025	34.630	-0.239	-0.239	0.000	0.000	0.000	0.000
185	A	273	ILE	0	-0.011	-0.006	28.928	-0.216	-0.216	0.000	0.000	0.000	0.000
186	A	274	GLU	-1	-0.823	-0.892	26.996	-10.994	-10.994	0.000	0.000	0.000	0.000
187	A	275	VAL	0	-0.022	0.004	23.833	-0.248	-0.248	0.000	0.000	0.000	0.000
188	A	276	LYS	1	0.866	0.917	21.683	12.164	12.164	0.000	0.000	0.000	0.000
189	A	277	GLN	0	-0.024	-0.019	15.591	-0.742	-0.742	0.000	0.000	0.000	0.000
190	A	278	TYR	0	0.007	-0.004	16.901	0.405	0.405	0.000	0.000	0.000	0.000
191	A	279	TRP	0	-0.009	-0.024	11.269	-0.061	-0.061	0.000	0.000	0.000	0.000
192	A	280	HIS	0	0.135	0.076	11.439	-0.414	-0.414	0.000	0.000	0.000	0.000
193	A	281	GLU	-1	-0.893	-0.961	11.013	-20.822	-20.822	0.000	0.000	0.000	0.000
194	A	282	ARG	1	0.786	0.890	8.529	26.398	26.398	0.000	0.000	0.000	0.000
195	A	283	TYR	0	-0.045	-0.027	5.169	-7.043	-7.043	0.000	0.000	0.000	0.000
196	A	284	ASP	-1	-0.813	-0.885	7.387	-24.708	-24.708	0.000	0.000	0.000	0.000
197	A	285	LYS	1	0.971	0.979	6.619	29.314	29.314	0.000	0.000	0.000	0.000
198	A	286	ASP	-1	-0.715	-0.830	1.777	-119.138	-123.753	18.662	-7.643	-6.404	-0.100
199	A	287	PRO	0	-0.007	-0.013	2.245	3.526	4.623	3.408	-1.154	-3.351	-0.002
200	A	288	GLY	0	0.050	0.031	4.110	6.673	6.861	-0.001	-0.027	-0.161	0.000
201	A	289	ASN	0	-0.051	-0.028	5.408	8.081	8.081	0.000	0.000	0.000	0.000
202	A	290	ILE	0	-0.012	0.003	6.521	4.417	4.417	0.000	0.000	0.000	0.000
203	A	291	TRP	0	0.001	0.002	8.075	2.627	2.627	0.000	0.000	0.000	0.000
204	A	292	LEU	0	0.041	0.026	9.824	2.508	2.508	0.000	0.000	0.000	0.000
205	A	293	ARG	1	0.861	0.922	8.828	29.428	29.428	0.000	0.000	0.000	0.000
206	A	294	ARG	1	0.838	0.919	12.762	18.729	18.729	0.000	0.000	0.000	0.000
207	A	295	VAL	0	0.017	0.009	13.688	1.589	1.589	0.000	0.000	0.000	0.000
208	A	296	ILE	0	0.069	0.022	14.972	1.373	1.373	0.000	0.000	0.000	0.000
209	A	297	ALA	0	-0.053	-0.017	17.265	1.092	1.092	0.000	0.000	0.000	0.000
210	A	298	LYS	1	0.895	0.937	17.531	15.666	15.666	0.000	0.000	0.000	0.000
211	A	299	ILE	0	-0.003	0.028	19.590	0.557	0.557	0.000	0.000	0.000	0.000
212	A	300	GLY	0	0.057	0.037	22.666	0.316	0.316	0.000	0.000	0.000	0.000
213	A	301	PHE	0	0.017	-0.005	21.851	0.323	0.323	0.000	0.000	0.000	0.000
214	A	302	GLN	0	0.019	0.022	27.424	0.185	0.185	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:89:ARG)