FMO DATABASE

FMODB ID: K91M3

Calculation Name: 5DUD-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5DUD

Chain ID: B

ChEMBL ID:

UniProt ID: P0AAV4

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	212
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2303392.978296
FMO2-HF: Nuclear repulsion	2222849.70955
FMO2-HF: Total energy	-80543.268746
FMO2-MP2: Total energy	-80781.876112

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(B:3:ARG)

Summations of interaction energy for fragment #1(B:3: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.
-255.542	-255.907	42.235	-20.666	-21.207	-0.248

Interaction energy analysis for fragmet #1(B:3:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.802 / q_NPA : 0.883

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	B	5	ARG	1	0.830	0.906	2.016	17.245	19.153	7.247	-3.875	-5.280	-0.040
4	B	6	CYS	0	0.027	0.016	4.696	2.407	2.488	-0.001	-0.010	-0.070	0.000
5	B	7	TYR	0	-0.051	-0.028	7.065	2.075	2.075	0.000	0.000	0.000	0.000
6	B	8	LEU	0	0.010	0.010	10.643	0.436	0.436	0.000	0.000	0.000	0.000
7	B	9	ILE	0	-0.041	-0.012	13.849	0.447	0.447	0.000	0.000	0.000	0.000
8	B	10	GLY	0	-0.002	-0.003	16.515	0.675	0.675	0.000	0.000	0.000	0.000
9	B	11	GLU	-1	-0.926	-0.974	18.137	-14.306	-14.306	0.000	0.000	0.000	0.000
10	B	12	THR	0	0.008	-0.005	19.869	0.300	0.300	0.000	0.000	0.000	0.000
11	B	13	ALA	0	-0.005	0.003	16.699	0.081	0.081	0.000	0.000	0.000	0.000
12	B	14	VAL	0	-0.011	0.003	10.282	-0.261	-0.261	0.000	0.000	0.000	0.000
13	B	15	VAL	0	0.003	-0.004	11.506	0.404	0.404	0.000	0.000	0.000	0.000
14	B	16	LEU	0	-0.007	0.016	5.263	-1.996	-1.996	0.000	0.000	0.000	0.000
15	B	17	GLU	-1	-0.847	-0.927	6.911	-28.091	-28.091	0.000	0.000	0.000	0.000
16	B	18	LEU	0	-0.018	-0.025	3.874	-6.732	-6.382	0.001	-0.114	-0.238	0.000
17	B	19	GLU	-1	-0.866	-0.913	1.901	-49.788	-49.064	9.726	-5.327	-5.123	-0.051
18	B	20	PRO	0	0.011	-0.004	4.368	1.934	2.029	-0.001	-0.024	-0.071	0.000
19	B	21	PRO	0	-0.034	-0.017	6.393	1.518	1.518	0.000	0.000	0.000	0.000
20	B	22	VAL	0	0.040	0.030	7.451	-1.279	-1.279	0.000	0.000	0.000	0.000
21	B	23	THR	0	-0.014	-0.009	7.929	0.624	0.624	0.000	0.000	0.000	0.000
22	B	24	LEU	0	0.060	0.037	10.597	-0.710	-0.710	0.000	0.000	0.000	0.000
23	B	25	ALA	0	-0.014	-0.009	10.998	0.043	0.043	0.000	0.000	0.000	0.000
24	B	26	SER	0	0.001	-0.010	7.428	-1.666	-1.666	0.000	0.000	0.000	0.000
25	B	27	GLN	0	0.016	-0.011	9.491	-1.942	-1.942	0.000	0.000	0.000	0.000
26	B	28	LYS	1	0.822	0.904	12.463	16.754	16.754	0.000	0.000	0.000	0.000
27	B	29	ARG	1	0.844	0.919	9.696	26.256	26.256	0.000	0.000	0.000	0.000
28	B	30	ILE	0	0.003	0.013	9.935	0.066	0.066	0.000	0.000	0.000	0.000
29	B	31	TRP	0	-0.013	-0.013	13.049	0.633	0.633	0.000	0.000	0.000	0.000
30	B	32	ARG	1	0.758	0.919	14.530	17.219	17.219	0.000	0.000	0.000	0.000
31	B	33	LEU	0	0.006	0.001	9.741	0.424	0.424	0.000	0.000	0.000	0.000
32	B	34	ALA	0	0.010	-0.005	13.838	0.383	0.383	0.000	0.000	0.000	0.000
33	B	35	GLN	0	-0.062	-0.037	16.712	0.503	0.503	0.000	0.000	0.000	0.000
34	B	36	ARG	1	0.904	0.949	12.781	21.065	21.065	0.000	0.000	0.000	0.000
35	B	37	LEU	0	-0.041	-0.031	13.130	0.320	0.320	0.000	0.000	0.000	0.000
36	B	38	VAL	0	0.028	0.008	17.041	0.338	0.338	0.000	0.000	0.000	0.000
37	B	39	ASP	-1	-0.908	-0.925	20.499	-13.017	-13.017	0.000	0.000	0.000	0.000
38	B	40	MET	0	-0.078	-0.016	16.335	0.310	0.310	0.000	0.000	0.000	0.000
39	B	41	PRO	0	0.032	0.000	22.052	-0.012	-0.012	0.000	0.000	0.000	0.000
40	B	42	ASN	0	-0.034	-0.035	18.789	-0.289	-0.289	0.000	0.000	0.000	0.000
41	B	43	VAL	0	0.017	0.025	17.249	-0.324	-0.324	0.000	0.000	0.000	0.000
42	B	44	VAL	0	-0.080	-0.030	20.297	0.499	0.499	0.000	0.000	0.000	0.000
43	B	45	GLU	-1	-0.877	-0.939	20.814	-12.609	-12.609	0.000	0.000	0.000	0.000
44	B	46	ALA	0	-0.001	-0.017	16.849	-0.900	-0.900	0.000	0.000	0.000	0.000
45	B	47	ILE	0	-0.004	0.006	17.746	0.487	0.487	0.000	0.000	0.000	0.000
46	B	48	PRO	0	-0.005	0.000	15.454	-1.040	-1.040	0.000	0.000	0.000	0.000
47	B	49	GLY	0	0.038	0.018	14.342	1.216	1.216	0.000	0.000	0.000	0.000
48	B	50	MET	0	-0.047	-0.017	12.476	0.457	0.457	0.000	0.000	0.000	0.000
49	B	51	ASN	0	0.025	-0.002	6.447	0.345	0.345	0.000	0.000	0.000	0.000
50	B	52	ASN	0	-0.017	-0.008	8.256	-1.981	-1.981	0.000	0.000	0.000	0.000
51	B	53	ILE	0	0.014	0.010	10.703	2.010	2.010	0.000	0.000	0.000	0.000
52	B	54	THR	0	-0.002	0.011	12.196	-1.550	-1.550	0.000	0.000	0.000	0.000
53	B	55	VAL	0	-0.008	-0.003	12.860	1.131	1.131	0.000	0.000	0.000	0.000
54	B	56	ILE	0	0.011	0.006	15.563	-0.276	-0.276	0.000	0.000	0.000	0.000
55	B	57	LEU	0	-0.011	-0.019	15.568	0.061	0.061	0.000	0.000	0.000	0.000
56	B	58	ARG	1	0.894	0.938	19.636	12.878	12.878	0.000	0.000	0.000	0.000
57	B	59	ASN	0	-0.076	-0.049	21.693	0.706	0.706	0.000	0.000	0.000	0.000
58	B	60	PRO	0	0.044	0.029	19.492	-0.532	-0.532	0.000	0.000	0.000	0.000
59	B	61	GLU	-1	-0.834	-0.896	19.857	-13.521	-13.521	0.000	0.000	0.000	0.000
60	B	62	SER	0	-0.068	-0.051	20.993	-0.220	-0.220	0.000	0.000	0.000	0.000
61	B	63	LEU	0	-0.020	-0.022	16.925	-0.640	-0.640	0.000	0.000	0.000	0.000
62	B	64	ALA	0	0.027	0.031	15.585	-1.258	-1.258	0.000	0.000	0.000	0.000
63	B	65	LEU	0	0.012	-0.005	14.119	-1.284	-1.284	0.000	0.000	0.000	0.000
64	B	66	ASP	-1	-0.781	-0.882	12.531	-22.225	-22.225	0.000	0.000	0.000	0.000
65	B	67	ALA	0	0.014	0.012	11.752	-1.957	-1.957	0.000	0.000	0.000	0.000
66	B	68	ILE	0	-0.027	-0.017	7.857	-2.346	-2.346	0.000	0.000	0.000	0.000
67	B	69	GLU	-1	-0.963	-0.984	7.193	-28.480	-28.480	0.000	0.000	0.000	0.000
68	B	70	ARG	1	0.724	0.861	8.621	18.452	18.452	0.000	0.000	0.000	0.000
69	B	71	LEU	0	0.016	0.004	8.280	-0.669	-0.669	0.000	0.000	0.000	0.000
70	B	72	GLN	0	0.057	0.021	1.875	-24.466	-26.661	8.486	-3.134	-3.157	-0.041
71	B	73	ARG	1	0.942	0.986	4.077	22.269	22.415	-0.001	-0.041	-0.103	0.000
72	B	74	TRP	0	0.003	-0.015	6.526	0.624	0.624	0.000	0.000	0.000	0.000
73	B	75	TRP	0	-0.010	-0.001	3.143	7.124	7.715	0.055	-0.139	-0.507	0.001
74	B	76	GLU	-1	-0.845	-0.934	1.941	-118.330	-120.395	16.723	-8.002	-6.658	-0.117
75	B	77	GLU	-1	-0.923	-0.934	5.461	-20.941	-20.941	0.000	0.000	0.000	0.000
76	B	78	SER	0	-0.029	-0.015	7.879	2.663	2.663	0.000	0.000	0.000	0.000
77	B	79	GLU	-1	-0.699	-0.842	10.117	-19.110	-19.110	0.000	0.000	0.000	0.000
78	B	80	ALA	0	-0.076	-0.102	13.836	1.023	1.023	0.000	0.000	0.000	0.000
79	B	81	LEU	0	-0.013	0.013	14.263	0.638	0.638	0.000	0.000	0.000	0.000
80	B	82	GLU	-1	-0.843	-0.929	17.176	-15.146	-15.146	0.000	0.000	0.000	0.000
81	B	83	PRO	0	0.024	0.039	18.653	0.377	0.377	0.000	0.000	0.000	0.000
82	B	84	GLU	-1	-0.793	-0.871	20.859	-13.667	-13.667	0.000	0.000	0.000	0.000
83	B	85	SER	0	-0.051	-0.050	22.417	0.206	0.206	0.000	0.000	0.000	0.000
84	B	86	ARG	1	0.789	0.876	23.686	12.920	12.920	0.000	0.000	0.000	0.000
85	B	87	PHE	0	0.009	0.005	26.510	-0.316	-0.316	0.000	0.000	0.000	0.000
86	B	88	ILE	0	-0.010	0.002	29.075	0.330	0.330	0.000	0.000	0.000	0.000
87	B	89	GLU	-1	-0.781	-0.872	30.882	-9.160	-9.160	0.000	0.000	0.000	0.000
88	B	90	ILE	0	-0.035	-0.021	30.250	0.197	0.197	0.000	0.000	0.000	0.000
89	B	91	PRO	0	-0.020	-0.009	34.293	0.022	0.022	0.000	0.000	0.000	0.000
90	B	92	VAL	0	-0.013	0.002	34.096	0.047	0.047	0.000	0.000	0.000	0.000
91	B	93	VAL	0	-0.007	-0.013	37.469	0.145	0.145	0.000	0.000	0.000	0.000
92	B	94	TYR	0	0.008	-0.030	33.353	0.104	0.104	0.000	0.000	0.000	0.000
93	B	95	GLY	0	0.011	0.010	39.760	0.201	0.201	0.000	0.000	0.000	0.000
94	B	96	GLY	0	-0.016	-0.006	41.928	0.014	0.014	0.000	0.000	0.000	0.000
95	B	97	ALA	0	-0.008	-0.013	44.268	-0.022	-0.022	0.000	0.000	0.000	0.000
96	B	98	GLY	0	0.033	0.007	41.072	-0.078	-0.078	0.000	0.000	0.000	0.000
97	B	99	GLY	0	0.004	0.007	38.894	-0.202	-0.202	0.000	0.000	0.000	0.000
98	B	100	PRO	0	-0.012	-0.005	39.708	0.094	0.094	0.000	0.000	0.000	0.000
99	B	101	ASP	-1	-0.793	-0.876	36.935	-7.629	-7.629	0.000	0.000	0.000	0.000
100	B	102	LEU	0	-0.012	0.005	37.415	-0.137	-0.137	0.000	0.000	0.000	0.000
101	B	103	ALA	0	0.024	0.011	38.863	-0.043	-0.043	0.000	0.000	0.000	0.000
102	B	104	VAL	0	-0.022	-0.015	37.837	0.042	0.042	0.000	0.000	0.000	0.000
103	B	105	VAL	0	-0.005	-0.008	33.538	-0.090	-0.090	0.000	0.000	0.000	0.000
104	B	106	ALA	0	-0.010	-0.007	35.633	-0.113	-0.113	0.000	0.000	0.000	0.000
105	B	107	ALA	0	-0.036	-0.011	38.121	0.041	0.041	0.000	0.000	0.000	0.000
106	B	108	HIS	0	-0.082	-0.047	34.237	0.175	0.175	0.000	0.000	0.000	0.000
107	B	109	CYS	0	-0.012	0.015	31.767	-0.058	-0.058	0.000	0.000	0.000	0.000
108	B	110	GLY	0	0.008	0.023	34.520	-0.037	-0.037	0.000	0.000	0.000	0.000
109	B	111	LEU	0	-0.018	-0.014	34.443	0.043	0.043	0.000	0.000	0.000	0.000
110	B	112	SER	0	0.020	0.004	38.376	-0.027	-0.027	0.000	0.000	0.000	0.000
111	B	113	GLU	-1	-0.844	-0.944	39.177	-7.023	-7.023	0.000	0.000	0.000	0.000
112	B	114	LYS	1	0.905	0.946	39.279	6.451	6.451	0.000	0.000	0.000	0.000
113	B	115	GLN	0	0.008	0.007	37.510	-0.150	-0.150	0.000	0.000	0.000	0.000
114	B	116	VAL	0	-0.014	-0.004	34.853	-0.201	-0.201	0.000	0.000	0.000	0.000
115	B	117	VAL	0	-0.024	-0.014	34.378	-0.197	-0.197	0.000	0.000	0.000	0.000
116	B	118	GLU	-1	-0.886	-0.923	35.756	-7.440	-7.440	0.000	0.000	0.000	0.000
117	B	119	LEU	0	0.005	0.013	30.108	-0.140	-0.140	0.000	0.000	0.000	0.000
118	B	120	HIS	0	0.023	0.023	29.135	-0.028	-0.028	0.000	0.000	0.000	0.000
119	B	121	SER	0	0.009	-0.009	30.542	-0.222	-0.222	0.000	0.000	0.000	0.000
120	B	122	SER	0	-0.082	-0.052	31.629	-0.040	-0.040	0.000	0.000	0.000	0.000
121	B	123	VAL	0	-0.045	-0.005	25.133	-0.122	-0.122	0.000	0.000	0.000	0.000
122	B	124	GLU	-1	-0.937	-0.957	25.752	-10.473	-10.473	0.000	0.000	0.000	0.000
123	B	125	TYR	0	-0.056	-0.047	23.727	-0.462	-0.462	0.000	0.000	0.000	0.000
124	B	126	VAL	0	0.063	0.036	19.192	0.071	0.071	0.000	0.000	0.000	0.000
125	B	127	VAL	0	-0.020	-0.010	21.297	-0.130	-0.130	0.000	0.000	0.000	0.000
126	B	128	TRP	0	0.006	0.008	12.377	-0.796	-0.796	0.000	0.000	0.000	0.000
127	B	129	PHE	0	0.031	0.012	16.957	-0.801	-0.801	0.000	0.000	0.000	0.000
128	B	130	LEU	0	0.022	0.017	19.289	0.596	0.596	0.000	0.000	0.000	0.000
129	B	131	GLY	0	0.059	0.019	21.948	-0.522	-0.522	0.000	0.000	0.000	0.000
130	B	132	PHE	0	-0.041	-0.001	23.405	0.515	0.515	0.000	0.000	0.000	0.000
131	B	133	GLN	0	-0.006	0.004	25.768	0.624	0.624	0.000	0.000	0.000	0.000
132	B	134	PRO	0	0.025	-0.003	27.792	-0.322	-0.322	0.000	0.000	0.000	0.000
133	B	135	GLY	0	0.057	0.027	27.967	0.311	0.311	0.000	0.000	0.000	0.000
134	B	136	PHE	0	-0.048	-0.013	24.310	0.293	0.293	0.000	0.000	0.000	0.000
135	B	137	PRO	0	-0.008	-0.002	23.919	-0.494	-0.494	0.000	0.000	0.000	0.000
136	B	138	TYR	0	-0.018	-0.004	19.723	0.364	0.364	0.000	0.000	0.000	0.000
137	B	139	LEU	0	-0.032	-0.014	20.214	-0.562	-0.562	0.000	0.000	0.000	0.000
138	B	140	GLY	0	0.005	0.004	18.633	0.093	0.093	0.000	0.000	0.000	0.000
139	B	141	SER	0	-0.052	-0.042	18.260	0.136	0.136	0.000	0.000	0.000	0.000
140	B	142	LEU	0	0.042	0.052	20.488	0.305	0.305	0.000	0.000	0.000	0.000
141	B	143	PRO	0	0.018	-0.004	23.838	-0.169	-0.169	0.000	0.000	0.000	0.000
142	B	144	GLU	-1	-0.893	-0.955	24.094	-10.532	-10.532	0.000	0.000	0.000	0.000
143	B	145	GLN	0	-0.040	-0.007	25.559	0.034	0.034	0.000	0.000	0.000	0.000
144	B	146	LEU	0	-0.007	-0.025	28.554	0.261	0.261	0.000	0.000	0.000	0.000
145	B	147	HIS	0	-0.036	-0.006	22.285	0.011	0.011	0.000	0.000	0.000	0.000
146	B	148	THR	0	0.038	0.003	27.840	0.288	0.288	0.000	0.000	0.000	0.000
147	B	149	PRO	0	-0.023	-0.010	29.701	-0.200	-0.200	0.000	0.000	0.000	0.000
148	B	150	ARG	1	0.865	0.941	24.090	10.847	10.847	0.000	0.000	0.000	0.000
149	B	151	ARG	1	0.778	0.870	31.624	7.642	7.642	0.000	0.000	0.000	0.000
150	B	152	ALA	0	0.030	0.036	34.945	0.208	0.208	0.000	0.000	0.000	0.000
151	B	153	GLU	-1	-0.747	-0.850	36.018	-7.397	-7.397	0.000	0.000	0.000	0.000
152	B	154	PRO	0	-0.012	0.007	38.053	0.006	0.006	0.000	0.000	0.000	0.000
153	B	155	ARG	1	0.814	0.869	39.717	7.079	7.079	0.000	0.000	0.000	0.000
154	B	156	LEU	0	-0.009	-0.003	40.852	0.164	0.164	0.000	0.000	0.000	0.000
155	B	157	LEU	0	-0.008	-0.004	38.546	-0.176	-0.176	0.000	0.000	0.000	0.000
156	B	158	VAL	0	-0.017	0.011	34.904	0.177	0.177	0.000	0.000	0.000	0.000
157	B	159	PRO	0	0.023	0.004	37.892	-0.064	-0.064	0.000	0.000	0.000	0.000
158	B	160	ALA	0	0.015	0.033	36.718	-0.185	-0.185	0.000	0.000	0.000	0.000
159	B	161	GLY	0	0.057	0.027	35.182	0.183	0.183	0.000	0.000	0.000	0.000
160	B	162	SER	0	-0.020	-0.032	35.416	0.184	0.184	0.000	0.000	0.000	0.000
161	B	163	VAL	0	-0.020	-0.004	31.517	-0.288	-0.288	0.000	0.000	0.000	0.000
162	B	164	GLY	0	0.012	-0.005	31.250	0.296	0.296	0.000	0.000	0.000	0.000
163	B	165	ILE	0	0.000	0.007	28.540	-0.330	-0.330	0.000	0.000	0.000	0.000
164	B	166	GLY	0	0.060	0.006	27.461	0.275	0.275	0.000	0.000	0.000	0.000
165	B	167	GLY	0	-0.038	0.009	25.499	-0.448	-0.448	0.000	0.000	0.000	0.000
166	B	168	PRO	0	0.053	0.019	20.936	0.148	0.148	0.000	0.000	0.000	0.000
167	B	169	GLN	0	-0.047	-0.014	19.752	-0.377	-0.377	0.000	0.000	0.000	0.000
168	B	170	THR	0	0.028	0.010	23.414	0.566	0.566	0.000	0.000	0.000	0.000
169	B	171	GLY	0	0.059	0.023	25.142	-0.426	-0.426	0.000	0.000	0.000	0.000
170	B	172	VAL	0	0.003	-0.005	27.458	0.351	0.351	0.000	0.000	0.000	0.000
171	B	173	TYR	0	0.037	0.022	29.626	-0.364	-0.364	0.000	0.000	0.000	0.000
172	B	174	PRO	0	-0.006	0.011	30.192	0.334	0.334	0.000	0.000	0.000	0.000
173	B	175	LEU	0	0.003	-0.004	33.171	0.264	0.264	0.000	0.000	0.000	0.000
174	B	176	ALA	0	0.012	0.005	35.205	-0.018	-0.018	0.000	0.000	0.000	0.000
175	B	177	THR	0	-0.006	-0.021	33.163	0.059	0.059	0.000	0.000	0.000	0.000
176	B	178	PRO	0	-0.010	-0.004	34.966	0.056	0.056	0.000	0.000	0.000	0.000
177	B	179	GLY	0	0.022	0.013	32.395	-0.285	-0.285	0.000	0.000	0.000	0.000
178	B	180	GLY	0	0.023	0.003	31.515	0.225	0.225	0.000	0.000	0.000	0.000
179	B	181	TRP	0	-0.059	-0.038	25.145	0.039	0.039	0.000	0.000	0.000	0.000
180	B	182	GLN	0	-0.004	0.000	31.539	0.433	0.433	0.000	0.000	0.000	0.000
181	B	183	LEU	0	0.025	0.002	33.422	-0.197	-0.197	0.000	0.000	0.000	0.000
182	B	184	ILE	0	0.006	-0.001	32.412	0.240	0.240	0.000	0.000	0.000	0.000
183	B	185	GLY	0	0.042	-0.010	36.267	0.183	0.183	0.000	0.000	0.000	0.000
184	B	186	HIS	0	-0.079	-0.002	36.947	-0.043	-0.043	0.000	0.000	0.000	0.000
185	B	187	THR	0	0.003	0.011	35.397	-0.001	-0.001	0.000	0.000	0.000	0.000
186	B	188	SER	0	0.000	-0.001	37.955	-0.027	-0.027	0.000	0.000	0.000	0.000
187	B	189	LEU	0	0.006	0.005	35.079	0.061	0.061	0.000	0.000	0.000	0.000
188	B	190	SER	0	0.036	0.014	36.372	-0.138	-0.138	0.000	0.000	0.000	0.000
189	B	191	LEU	0	0.012	0.008	29.796	-0.071	-0.071	0.000	0.000	0.000	0.000
190	B	192	PHE	0	-0.012	-0.014	32.237	-0.250	-0.250	0.000	0.000	0.000	0.000
191	B	193	ASP	-1	-0.896	-0.951	33.991	-7.749	-7.749	0.000	0.000	0.000	0.000
192	B	194	PRO	0	-0.041	-0.027	37.029	-0.135	-0.135	0.000	0.000	0.000	0.000
193	B	195	ALA	0	-0.024	-0.019	38.169	-0.015	-0.015	0.000	0.000	0.000	0.000
194	B	196	ARG	1	0.818	0.929	34.719	8.860	8.860	0.000	0.000	0.000	0.000
195	B	197	ASP	-1	-0.913	-0.965	37.821	-8.253	-8.253	0.000	0.000	0.000	0.000
196	B	198	GLU	-1	-0.785	-0.834	32.143	-10.153	-10.153	0.000	0.000	0.000	0.000
197	B	199	PRO	0	-0.019	-0.015	33.133	0.038	0.038	0.000	0.000	0.000	0.000
198	B	200	ILE	0	-0.029	-0.018	28.318	0.119	0.119	0.000	0.000	0.000	0.000
199	B	201	LEU	0	0.012	0.015	31.292	-0.071	-0.071	0.000	0.000	0.000	0.000
200	B	202	LEU	0	-0.021	-0.012	26.491	-0.123	-0.123	0.000	0.000	0.000	0.000
201	B	203	ARG	1	0.816	0.881	24.712	10.730	10.730	0.000	0.000	0.000	0.000
202	B	204	PRO	0	-0.068	-0.056	19.460	0.039	0.039	0.000	0.000	0.000	0.000
203	B	205	GLY	0	0.057	0.031	20.117	-0.276	-0.276	0.000	0.000	0.000	0.000
204	B	206	ASP	-1	-0.790	-0.860	20.893	-11.704	-11.704	0.000	0.000	0.000	0.000
205	B	207	SER	0	-0.016	-0.027	23.848	-0.305	-0.305	0.000	0.000	0.000	0.000
206	B	208	VAL	0	-0.025	-0.007	25.627	0.442	0.442	0.000	0.000	0.000	0.000
207	B	209	ARG	1	0.911	0.933	27.590	8.753	8.753	0.000	0.000	0.000	0.000
208	B	210	PHE	0	-0.002	0.005	28.627	0.105	0.105	0.000	0.000	0.000	0.000
209	B	211	VAL	0	-0.004	-0.011	32.902	0.097	0.097	0.000	0.000	0.000	0.000
210	B	212	PRO	0	-0.004	-0.006	36.442	0.140	0.140	0.000	0.000	0.000	0.000
211	B	213	GLN	0	0.001	0.004	39.053	0.148	0.148	0.000	0.000	0.000	0.000
212	B	214	LYS	1	0.877	0.940	41.864	6.981	6.981	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:3:ARG)