FMO DATABASE

FMODB ID: 729KK

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2527542.129738
FMO2-HF: Nuclear repulsion	2443387.488522
FMO2-HF: Total energy	-84154.641216
FMO2-MP2: Total energy	-84404.267108

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.
-76.949	-72.515	15.893	-9.377	-10.951	-0.093

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 : 0.873 / q_NPA : 0.912

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	-0.770	-0.863	3.799	-24.325	-20.837	-0.044	-1.819	-1.625	-0.005
4	A	92	PRO	0	-0.033	-0.009	6.423	0.386	0.386	0.000	0.000	0.000	0.000
5	A	93	GLY	0	0.053	0.034	10.072	0.601	0.601	0.000	0.000	0.000	0.000
6	A	94	THR	0	-0.073	-0.064	8.417	0.452	0.452	0.000	0.000	0.000	0.000
7	A	95	SER	0	-0.063	-0.011	7.452	-0.709	-0.709	0.000	0.000	0.000	0.000
8	A	96	ASN	0	0.037	0.010	9.508	-0.175	-0.175	0.000	0.000	0.000	0.000
9	A	97	ARG	1	0.773	0.879	3.760	47.209	47.365	-0.001	-0.016	-0.139	0.000
10	A	98	ASN	0	-0.001	-0.010	9.717	2.670	2.670	0.000	0.000	0.000	0.000
11	A	99	PHE	0	-0.015	-0.008	7.829	-1.867	-1.867	0.000	0.000	0.000	0.000
12	A	100	ARG	1	0.860	0.918	11.583	22.401	22.401	0.000	0.000	0.000	0.000
13	A	101	ILE	0	0.021	0.002	13.376	-0.802	-0.802	0.000	0.000	0.000	0.000
14	A	102	ALA	0	0.004	0.024	16.003	0.961	0.961	0.000	0.000	0.000	0.000
15	A	103	ALA	0	0.031	-0.003	18.617	-0.024	-0.024	0.000	0.000	0.000	0.000
16	A	104	SER	0	0.051	0.034	21.910	0.019	0.019	0.000	0.000	0.000	0.000
17	A	105	ASP	-1	-0.690	-0.847	24.941	-10.729	-10.729	0.000	0.000	0.000	0.000
18	A	106	PHE	0	-0.001	-0.011	26.806	-0.138	-0.138	0.000	0.000	0.000	0.000
19	A	107	GLY	0	0.022	0.010	24.393	-0.076	-0.076	0.000	0.000	0.000	0.000
20	A	108	GLN	0	-0.030	-0.038	21.541	-0.483	-0.483	0.000	0.000	0.000	0.000
21	A	109	ALA	0	0.017	0.009	23.403	-0.251	-0.251	0.000	0.000	0.000	0.000
22	A	110	LEU	0	-0.062	-0.022	25.722	0.174	0.174	0.000	0.000	0.000	0.000
23	A	111	MET	0	-0.021	-0.005	19.193	-0.144	-0.144	0.000	0.000	0.000	0.000
24	A	112	LEU	0	0.036	0.007	19.433	-0.218	-0.218	0.000	0.000	0.000	0.000
25	A	113	PRO	0	0.028	0.021	21.642	-0.256	-0.256	0.000	0.000	0.000	0.000
26	A	114	ARG	1	0.824	0.919	22.858	11.649	11.649	0.000	0.000	0.000	0.000
27	A	115	LEU	0	-0.026	-0.026	16.903	-0.407	-0.407	0.000	0.000	0.000	0.000
28	A	116	TYR	0	-0.078	-0.052	19.668	-0.334	-0.334	0.000	0.000	0.000	0.000
29	A	117	ALA	0	0.069	0.033	21.295	-0.204	-0.204	0.000	0.000	0.000	0.000
30	A	118	THR	0	0.020	-0.002	16.323	0.118	0.118	0.000	0.000	0.000	0.000
31	A	119	LEU	0	-0.024	0.004	15.442	-0.852	-0.852	0.000	0.000	0.000	0.000
32	A	120	GLU	-1	-0.834	-0.883	17.965	-14.074	-14.074	0.000	0.000	0.000	0.000
33	A	121	GLU	-1	-1.000	-1.000	19.781	-12.718	-12.718	0.000	0.000	0.000	0.000
34	A	122	THR	0	-0.124	-0.083	14.971	-0.435	-0.435	0.000	0.000	0.000	0.000
35	A	123	ALA	0	-0.057	-0.031	13.128	-1.238	-1.238	0.000	0.000	0.000	0.000
36	A	124	PRO	0	0.110	0.061	14.518	-0.538	-0.538	0.000	0.000	0.000	0.000
37	A	125	GLN	0	-0.055	-0.022	14.124	0.827	0.827	0.000	0.000	0.000	0.000
38	A	126	VAL	0	-0.070	-0.018	11.186	-1.218	-1.218	0.000	0.000	0.000	0.000
39	A	127	ARG	1	0.937	0.974	13.576	19.367	19.367	0.000	0.000	0.000	0.000
40	A	128	VAL	0	0.033	0.015	13.889	-1.543	-1.543	0.000	0.000	0.000	0.000
41	A	129	THR	0	-0.030	-0.020	15.547	1.231	1.231	0.000	0.000	0.000	0.000
42	A	130	GLY	0	0.006	0.012	16.965	-0.655	-0.655	0.000	0.000	0.000	0.000
43	A	131	VAL	0	-0.039	-0.026	16.918	0.431	0.431	0.000	0.000	0.000	0.000
44	A	132	ASN	0	0.051	0.019	19.990	-0.171	-0.171	0.000	0.000	0.000	0.000
45	A	133	LEU	0	0.017	0.028	22.063	-0.609	-0.609	0.000	0.000	0.000	0.000
46	A	134	ARG	1	0.888	0.931	22.009	13.659	13.659	0.000	0.000	0.000	0.000
47	A	135	HIS	0	0.089	0.040	24.719	-0.031	-0.031	0.000	0.000	0.000	0.000
48	A	136	GLY	0	-0.023	0.009	23.850	0.129	0.129	0.000	0.000	0.000	0.000
49	A	137	PRO	0	0.055	0.024	21.966	-0.071	-0.071	0.000	0.000	0.000	0.000
50	A	138	LEU	0	0.041	0.022	18.326	-0.727	-0.727	0.000	0.000	0.000	0.000
51	A	139	VAL	0	0.023	-0.007	17.833	-1.024	-1.024	0.000	0.000	0.000	0.000
52	A	140	GLU	-1	-0.882	-0.946	16.558	-15.327	-15.327	0.000	0.000	0.000	0.000
53	A	141	GLU	-1	-0.863	-0.900	15.721	-18.489	-18.489	0.000	0.000	0.000	0.000
54	A	142	LEU	0	-0.063	-0.032	13.060	-1.507	-1.507	0.000	0.000	0.000	0.000
55	A	143	GLU	-1	-0.877	-0.921	11.669	-24.449	-24.449	0.000	0.000	0.000	0.000
56	A	144	SER	0	-0.008	-0.028	11.678	-2.112	-2.112	0.000	0.000	0.000	0.000
57	A	145	GLY	0	-0.056	-0.024	9.252	-1.789	-1.789	0.000	0.000	0.000	0.000
58	A	146	SER	0	-0.069	-0.028	10.039	-1.113	-1.113	0.000	0.000	0.000	0.000
59	A	147	ILE	0	-0.014	-0.013	12.540	1.250	1.250	0.000	0.000	0.000	0.000
60	A	148	ASP	-1	-0.811	-0.878	8.112	-33.559	-33.559	0.000	0.000	0.000	0.000
61	A	149	ILE	0	-0.022	-0.018	10.721	-0.363	-0.363	0.000	0.000	0.000	0.000
62	A	150	ALA	0	0.018	0.031	13.758	0.642	0.642	0.000	0.000	0.000	0.000
63	A	151	PHE	0	-0.024	-0.024	17.437	-0.049	-0.049	0.000	0.000	0.000	0.000
64	A	152	GLY	0	0.015	0.004	20.091	0.503	0.503	0.000	0.000	0.000	0.000
65	A	153	GLY	0	0.060	0.023	23.639	-0.180	-0.180	0.000	0.000	0.000	0.000
66	A	154	PHE	0	0.011	0.008	21.282	0.216	0.216	0.000	0.000	0.000	0.000
67	A	155	PRO	0	0.001	0.009	24.224	-0.376	-0.376	0.000	0.000	0.000	0.000
68	A	156	THR	0	0.011	0.006	24.335	-0.049	-0.049	0.000	0.000	0.000	0.000
69	A	157	LEU	0	-0.058	-0.015	19.089	-0.393	-0.393	0.000	0.000	0.000	0.000
70	A	158	SER	0	-0.014	-0.017	22.004	0.201	0.201	0.000	0.000	0.000	0.000
71	A	159	ALA	0	0.042	0.020	20.897	-0.478	-0.478	0.000	0.000	0.000	0.000
72	A	160	GLY	0	0.032	0.024	17.679	-0.307	-0.307	0.000	0.000	0.000	0.000
73	A	161	ILE	0	-0.068	-0.030	15.886	-1.508	-1.508	0.000	0.000	0.000	0.000
74	A	162	LYS	1	0.875	0.942	14.166	20.465	20.465	0.000	0.000	0.000	0.000
75	A	163	THR	0	-0.006	-0.016	16.827	-0.055	-0.055	0.000	0.000	0.000	0.000
76	A	164	GLN	0	0.033	0.014	18.149	-0.621	-0.621	0.000	0.000	0.000	0.000
77	A	165	THR	0	-0.006	-0.011	20.279	-0.220	-0.220	0.000	0.000	0.000	0.000
78	A	166	LEU	0	-0.047	-0.017	19.896	-0.062	-0.062	0.000	0.000	0.000	0.000
79	A	167	PHE	0	-0.028	-0.016	24.023	0.330	0.330	0.000	0.000	0.000	0.000
80	A	168	ARG	1	0.879	0.929	27.688	9.531	9.531	0.000	0.000	0.000	0.000
81	A	169	GLU	-1	-0.809	-0.889	30.426	-9.642	-9.642	0.000	0.000	0.000	0.000
82	A	170	GLU	-1	-0.753	-0.841	32.265	-8.746	-8.746	0.000	0.000	0.000	0.000
83	A	171	TYR	0	-0.017	-0.042	33.391	-0.154	-0.154	0.000	0.000	0.000	0.000
84	A	172	VAL	0	-0.046	-0.023	37.543	0.182	0.182	0.000	0.000	0.000	0.000
85	A	173	CYS	0	-0.027	0.001	40.379	-0.106	-0.106	0.000	0.000	0.000	0.000
86	A	174	VAL	0	0.003	0.004	40.739	0.016	0.016	0.000	0.000	0.000	0.000
87	A	175	MET	0	0.001	0.011	43.614	0.014	0.014	0.000	0.000	0.000	0.000
88	A	176	ARG	1	0.881	0.918	46.348	6.400	6.400	0.000	0.000	0.000	0.000
89	A	177	GLN	0	-0.071	-0.046	47.453	0.245	0.245	0.000	0.000	0.000	0.000
90	A	178	SER	0	-0.012	-0.005	50.004	0.101	0.101	0.000	0.000	0.000	0.000
91	A	179	HIS	0	0.074	0.054	49.479	0.099	0.099	0.000	0.000	0.000	0.000
92	A	180	PRO	0	0.009	-0.008	52.614	0.050	0.050	0.000	0.000	0.000	0.000
93	A	181	ALA	0	-0.010	-0.022	52.780	0.083	0.083	0.000	0.000	0.000	0.000
94	A	182	LEU	0	-0.040	0.009	50.587	-0.026	-0.026	0.000	0.000	0.000	0.000
95	A	183	THR	0	-0.059	-0.026	53.555	0.019	0.019	0.000	0.000	0.000	0.000
96	A	184	HIS	0	-0.043	-0.011	56.155	0.130	0.130	0.000	0.000	0.000	0.000
97	A	185	GLY	0	0.037	0.026	54.852	-0.082	-0.082	0.000	0.000	0.000	0.000
98	A	186	LEU	0	-0.046	-0.047	50.002	0.009	0.009	0.000	0.000	0.000	0.000
99	A	187	ASP	-1	-0.847	-0.912	52.302	-5.789	-5.789	0.000	0.000	0.000	0.000
100	A	188	LEU	0	0.037	-0.003	49.545	-0.042	-0.042	0.000	0.000	0.000	0.000
101	A	189	GLU	-1	-0.765	-0.853	52.254	-5.887	-5.887	0.000	0.000	0.000	0.000
102	A	190	ALA	0	0.009	0.015	54.886	0.009	0.009	0.000	0.000	0.000	0.000
103	A	191	PHE	0	0.030	-0.002	45.050	-0.069	-0.069	0.000	0.000	0.000	0.000
104	A	192	ARG	1	0.798	0.872	50.438	5.933	5.933	0.000	0.000	0.000	0.000
105	A	193	GLN	0	-0.024	-0.003	51.477	-0.030	-0.030	0.000	0.000	0.000	0.000
106	A	194	CYS	0	-0.077	-0.020	50.424	0.049	0.049	0.000	0.000	0.000	0.000
107	A	195	ARG	1	0.874	0.935	48.964	6.032	6.032	0.000	0.000	0.000	0.000
108	A	196	HIS	1	0.865	0.941	44.524	6.705	6.705	0.000	0.000	0.000	0.000
109	A	197	ILE	0	0.003	0.012	39.715	0.040	0.040	0.000	0.000	0.000	0.000
110	A	198	ILE	0	0.014	0.005	38.746	-0.049	-0.049	0.000	0.000	0.000	0.000
111	A	199	VAL	0	-0.020	-0.014	33.201	-0.037	-0.037	0.000	0.000	0.000	0.000
112	A	200	THR	0	-0.048	-0.040	34.207	0.102	0.102	0.000	0.000	0.000	0.000
113	A	201	ALA	0	-0.026	-0.045	30.369	-0.281	-0.281	0.000	0.000	0.000	0.000
114	A	202	HIS	0	0.016	-0.012	30.605	-0.324	-0.324	0.000	0.000	0.000	0.000
115	A	203	GLU	-1	-0.852	-0.900	30.740	-9.683	-9.683	0.000	0.000	0.000	0.000
116	A	204	PHE	0	-0.091	-0.038	26.391	-0.432	-0.432	0.000	0.000	0.000	0.000
117	A	205	ASN	0	-0.051	-0.020	26.141	-0.647	-0.647	0.000	0.000	0.000	0.000
118	A	206	HIS	0	0.040	0.021	25.336	-0.132	-0.132	0.000	0.000	0.000	0.000
119	A	207	VAL	0	0.040	-0.009	27.733	0.337	0.337	0.000	0.000	0.000	0.000
120	A	208	HIS	0	-0.025	0.012	29.753	0.193	0.193	0.000	0.000	0.000	0.000
121	A	209	GLU	-1	-0.867	-0.932	30.416	-9.840	-9.840	0.000	0.000	0.000	0.000
122	A	210	GLN	0	-0.021	-0.013	32.489	0.438	0.438	0.000	0.000	0.000	0.000
123	A	211	VAL	0	-0.010	-0.007	35.374	0.289	0.289	0.000	0.000	0.000	0.000
124	A	212	GLU	-1	-0.797	-0.885	35.300	-8.519	-8.519	0.000	0.000	0.000	0.000
125	A	213	ALA	0	0.013	-0.004	37.660	0.242	0.242	0.000	0.000	0.000	0.000
126	A	214	ARG	1	0.870	0.928	39.573	7.653	7.653	0.000	0.000	0.000	0.000
127	A	215	LEU	0	-0.034	-0.021	39.869	0.224	0.224	0.000	0.000	0.000	0.000
128	A	216	LEU	0	-0.012	-0.009	40.082	0.202	0.202	0.000	0.000	0.000	0.000
129	A	217	GLU	-1	-0.974	-0.965	43.743	-6.911	-6.911	0.000	0.000	0.000	0.000
130	A	218	LEU	0	-0.042	-0.016	45.627	0.182	0.182	0.000	0.000	0.000	0.000
131	A	219	LEU	0	-0.052	-0.035	44.912	0.189	0.189	0.000	0.000	0.000	0.000
132	A	220	PRO	0	0.014	0.022	48.344	-0.025	-0.025	0.000	0.000	0.000	0.000
133	A	221	PRO	0	0.083	0.046	48.485	-0.077	-0.077	0.000	0.000	0.000	0.000
134	A	222	GLU	-1	-0.896	-0.952	49.087	-6.039	-6.039	0.000	0.000	0.000	0.000
135	A	223	SER	0	-0.075	-0.055	49.666	0.059	0.059	0.000	0.000	0.000	0.000
136	A	224	ILE	0	-0.023	-0.006	43.770	-0.091	-0.091	0.000	0.000	0.000	0.000
137	A	225	ARG	1	0.908	0.974	46.258	6.346	6.346	0.000	0.000	0.000	0.000
138	A	226	PHE	0	0.000	-0.012	42.269	0.004	0.004	0.000	0.000	0.000	0.000
139	A	227	THR	0	0.029	0.005	38.317	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	228	THR	0	-0.038	-0.021	35.768	-0.085	-0.085	0.000	0.000	0.000	0.000
141	A	229	GLU	-1	-0.846	-0.914	31.108	-9.861	-9.861	0.000	0.000	0.000	0.000
142	A	230	ASN	0	-0.094	-0.035	29.983	-0.568	-0.568	0.000	0.000	0.000	0.000
143	A	231	PHE	0	0.048	0.006	29.841	0.301	0.301	0.000	0.000	0.000	0.000
144	A	232	LEU	0	0.000	-0.002	29.384	0.317	0.317	0.000	0.000	0.000	0.000
145	A	233	VAL	0	-0.005	-0.001	33.468	0.236	0.236	0.000	0.000	0.000	0.000
146	A	234	SER	0	-0.007	-0.030	35.750	0.284	0.284	0.000	0.000	0.000	0.000
147	A	235	ALA	0	0.006	-0.002	36.483	0.235	0.235	0.000	0.000	0.000	0.000
148	A	236	VAL	0	0.017	0.012	37.009	0.193	0.193	0.000	0.000	0.000	0.000
149	A	237	ILE	0	0.022	0.006	39.532	0.212	0.212	0.000	0.000	0.000	0.000
150	A	238	ALA	0	-0.027	-0.005	41.422	0.215	0.215	0.000	0.000	0.000	0.000
151	A	239	GLU	-1	-0.777	-0.871	40.913	-7.587	-7.587	0.000	0.000	0.000	0.000
152	A	240	GLU	-1	-0.940	-0.960	43.692	-6.850	-6.850	0.000	0.000	0.000	0.000
153	A	241	THR	0	-0.111	-0.068	45.640	0.182	0.182	0.000	0.000	0.000	0.000
154	A	242	ASP	-1	-0.806	-0.886	47.398	-6.273	-6.273	0.000	0.000	0.000	0.000
155	A	243	VAL	0	-0.084	-0.034	44.371	0.071	0.071	0.000	0.000	0.000	0.000
156	A	244	ILE	0	-0.019	-0.017	44.785	-0.056	-0.056	0.000	0.000	0.000	0.000
157	A	245	LEU	0	-0.012	0.007	37.957	-0.058	-0.058	0.000	0.000	0.000	0.000
158	A	246	THR	0	0.002	-0.006	39.222	0.117	0.117	0.000	0.000	0.000	0.000
159	A	247	ILE	0	-0.011	-0.009	35.567	-0.213	-0.213	0.000	0.000	0.000	0.000
160	A	248	PRO	0	0.020	0.011	31.628	0.145	0.145	0.000	0.000	0.000	0.000
161	A	249	SER	0	0.003	-0.007	34.398	0.088	0.088	0.000	0.000	0.000	0.000
162	A	250	ARG	1	0.814	0.883	30.009	10.283	10.283	0.000	0.000	0.000	0.000
163	A	251	LEU	0	-0.012	0.009	32.345	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	252	ALA	0	0.052	0.019	33.964	0.143	0.143	0.000	0.000	0.000	0.000
165	A	253	ARG	1	0.906	0.943	36.181	7.998	7.998	0.000	0.000	0.000	0.000
166	A	254	TRP	0	-0.050	-0.020	32.503	0.157	0.157	0.000	0.000	0.000	0.000
167	A	255	PHE	0	0.034	0.004	34.511	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	256	ALA	0	0.023	0.020	38.588	0.202	0.202	0.000	0.000	0.000	0.000
169	A	257	ASN	0	-0.057	-0.015	37.572	0.345	0.345	0.000	0.000	0.000	0.000
170	A	258	ARG	1	0.822	0.881	38.921	7.919	7.919	0.000	0.000	0.000	0.000
171	A	259	GLY	0	-0.040	-0.017	42.577	0.126	0.126	0.000	0.000	0.000	0.000
172	A	260	GLY	0	0.050	0.039	44.058	0.169	0.169	0.000	0.000	0.000	0.000
173	A	261	LEU	0	-0.029	-0.011	40.721	0.115	0.115	0.000	0.000	0.000	0.000
174	A	262	THR	0	-0.017	-0.013	44.713	-0.054	-0.054	0.000	0.000	0.000	0.000
175	A	263	ILE	0	-0.015	-0.015	40.477	-0.072	-0.072	0.000	0.000	0.000	0.000
176	A	264	PHE	0	-0.016	-0.009	44.309	0.148	0.148	0.000	0.000	0.000	0.000
177	A	265	PRO	0	0.034	0.002	44.254	-0.167	-0.167	0.000	0.000	0.000	0.000
178	A	266	VAL	0	0.020	0.006	41.466	0.100	0.100	0.000	0.000	0.000	0.000
179	A	267	PRO	0	-0.016	0.006	44.820	0.020	0.020	0.000	0.000	0.000	0.000
180	A	268	ILE	0	-0.007	-0.006	43.496	0.113	0.113	0.000	0.000	0.000	0.000
181	A	269	GLU	-1	-0.895	-0.940	42.896	-7.348	-7.348	0.000	0.000	0.000	0.000
182	A	270	LEU	0	-0.024	-0.014	38.812	-0.053	-0.053	0.000	0.000	0.000	0.000
183	A	271	PRO	0	0.022	0.016	35.698	0.015	0.015	0.000	0.000	0.000	0.000
184	A	272	SER	0	-0.027	-0.026	34.645	-0.205	-0.205	0.000	0.000	0.000	0.000
185	A	273	ILE	0	-0.019	-0.017	29.247	-0.210	-0.210	0.000	0.000	0.000	0.000
186	A	274	GLU	-1	-0.844	-0.909	27.456	-10.857	-10.857	0.000	0.000	0.000	0.000
187	A	275	VAL	0	-0.021	0.004	24.176	-0.285	-0.285	0.000	0.000	0.000	0.000
188	A	276	LYS	1	0.873	0.930	21.678	11.938	11.938	0.000	0.000	0.000	0.000
189	A	277	GLN	0	-0.016	-0.009	16.005	-0.642	-0.642	0.000	0.000	0.000	0.000
190	A	278	TYR	0	-0.011	-0.018	17.014	0.219	0.219	0.000	0.000	0.000	0.000
191	A	279	TRP	0	-0.023	-0.030	11.343	-0.194	-0.194	0.000	0.000	0.000	0.000
192	A	280	HIS	0	0.143	0.068	11.570	-0.245	-0.245	0.000	0.000	0.000	0.000
193	A	281	GLU	-1	-0.888	-0.952	11.349	-20.089	-20.089	0.000	0.000	0.000	0.000
194	A	282	ARG	1	0.797	0.906	8.935	25.863	25.863	0.000	0.000	0.000	0.000
195	A	283	TYR	0	-0.038	-0.024	5.359	-6.324	-6.324	0.000	0.000	0.000	0.000
196	A	284	ASP	-1	-0.833	-0.900	7.747	-24.640	-24.640	0.000	0.000	0.000	0.000
197	A	285	LYS	1	0.965	0.970	6.610	29.501	29.501	0.000	0.000	0.000	0.000
198	A	286	ASP	-1	-0.749	-0.857	1.778	-111.877	-111.871	11.218	-6.032	-5.192	-0.085
199	A	287	PRO	0	0.006	-0.007	2.045	3.160	3.765	4.721	-1.478	-3.849	-0.003
200	A	288	GLY	0	0.041	0.031	4.352	6.644	6.823	-0.001	-0.032	-0.146	0.000
201	A	289	ASN	0	-0.018	-0.017	5.536	8.073	8.073	0.000	0.000	0.000	0.000
202	A	290	ILE	0	-0.021	0.006	6.911	4.332	4.332	0.000	0.000	0.000	0.000
203	A	291	TRP	0	-0.016	-0.011	8.494	2.588	2.588	0.000	0.000	0.000	0.000
204	A	292	LEU	0	0.037	0.018	10.107	2.492	2.492	0.000	0.000	0.000	0.000
205	A	293	ARG	1	0.886	0.940	9.290	28.429	28.429	0.000	0.000	0.000	0.000
206	A	294	ARG	1	0.905	0.962	13.082	18.781	18.781	0.000	0.000	0.000	0.000
207	A	295	VAL	0	0.011	0.000	14.065	1.518	1.518	0.000	0.000	0.000	0.000
208	A	296	ILE	0	0.054	0.017	15.191	1.279	1.279	0.000	0.000	0.000	0.000
209	A	297	ALA	0	-0.048	-0.024	17.630	0.992	0.992	0.000	0.000	0.000	0.000
210	A	298	LYS	1	0.864	0.937	17.689	16.115	16.115	0.000	0.000	0.000	0.000
211	A	299	ILE	0	-0.017	0.018	20.025	0.592	0.592	0.000	0.000	0.000	0.000
212	A	300	GLY	0	0.041	0.034	23.092	0.295	0.295	0.000	0.000	0.000	0.000
213	A	301	PHE	0	0.025	-0.003	22.230	0.238	0.238	0.000	0.000	0.000	0.000
214	A	302	GLN	0	0.013	0.015	27.755	0.095	0.095	0.000	0.000	0.000	0.000

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