FMO DATABASE

FMODB ID: 3JN8L

Calculation Name: 3VPR-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3VPR

Chain ID: A

ChEMBL ID:

UniProt ID: Q53WD9

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	189
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2043773.762043
FMO2-HF: Nuclear repulsion	1968858.317652
FMO2-HF: Total energy	-74915.444391
FMO2-MP2: Total energy	-75136.078244

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:VAL)

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

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.
-2.576	0.428	0.317	-1.262	-2.059	0.004

Interaction energy analysis for fragmet #1(A:1:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.020 / q_NPA : 0.007

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	THR	0	-0.041	-0.057	2.813	-0.397	2.467	0.318	-1.234	-1.949	0.004
4	A	4	THR	0	-0.005	-0.033	4.262	-0.090	-0.029	0.000	-0.019	-0.042	0.000
5	A	5	ARG	1	0.824	0.896	7.436	0.840	0.840	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.787	-0.871	4.804	-3.197	-3.118	-0.001	-0.009	-0.068	0.000
7	A	7	ARG	1	0.952	0.981	6.292	1.079	1.079	0.000	0.000	0.000	0.000
8	A	8	ILE	0	0.007	0.007	9.437	0.178	0.178	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.023	-0.005	10.748	0.116	0.116	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.869	-0.926	9.428	-1.044	-1.044	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.859	-0.929	12.411	-0.494	-0.494	0.000	0.000	0.000	0.000
12	A	12	ALA	0	-0.011	-0.002	14.959	0.098	0.098	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.014	-0.003	15.316	0.072	0.072	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.817	0.901	12.357	0.742	0.742	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.070	0.038	18.085	0.053	0.053	0.000	0.000	0.000	0.000
16	A	16	PHE	0	-0.041	-0.039	19.534	0.045	0.045	0.000	0.000	0.000	0.000
17	A	17	THR	0	-0.062	-0.032	19.995	0.035	0.035	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.956	-0.972	20.550	-0.274	-0.274	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.825	0.909	24.184	0.226	0.226	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.007	0.015	25.260	0.020	0.020	0.000	0.000	0.000	0.000
21	A	21	TYR	0	-0.003	-0.012	22.895	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.825	-0.915	25.735	-0.204	-0.204	0.000	0.000	0.000	0.000
23	A	23	ALA	0	-0.034	-0.003	28.923	0.007	0.007	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.009	0.006	22.694	0.005	0.005	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.059	-0.062	25.609	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	26	VAL	0	0.065	0.009	21.521	-0.014	-0.014	0.000	0.000	0.000	0.000
27	A	27	GLN	0	-0.017	-0.023	22.309	-0.009	-0.009	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.755	-0.845	23.607	-0.204	-0.204	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.021	0.021	18.375	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	30	ALA	0	-0.031	-0.013	18.868	-0.021	-0.021	0.000	0.000	0.000	0.000
31	A	31	GLN	0	0.015	0.013	19.413	0.001	0.001	0.000	0.000	0.000	0.000
32	A	32	ALA	0	-0.010	0.010	19.719	0.008	0.008	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.014	-0.004	13.390	-0.016	-0.016	0.000	0.000	0.000	0.000
34	A	34	GLY	0	-0.018	0.013	15.619	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.059	-0.028	13.206	0.011	0.011	0.000	0.000	0.000	0.000
36	A	36	SER	0	0.043	0.013	17.761	0.007	0.007	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.970	0.953	19.384	0.147	0.147	0.000	0.000	0.000	0.000
38	A	38	ALA	0	-0.012	0.002	20.861	-0.014	-0.014	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.038	0.027	15.831	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	40	LEU	0	0.027	0.027	15.782	-0.036	-0.036	0.000	0.000	0.000	0.000
41	A	41	TYR	0	-0.002	-0.019	17.445	-0.019	-0.019	0.000	0.000	0.000	0.000
42	A	42	HIS	0	0.008	0.013	17.145	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	43	HIS	0	-0.076	-0.024	11.165	-0.040	-0.040	0.000	0.000	0.000	0.000
44	A	44	PHE	0	0.019	-0.002	12.061	-0.037	-0.037	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.024	0.034	17.246	0.019	0.019	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.055	-0.049	20.493	0.030	0.030	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.886	0.931	20.576	0.217	0.217	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.767	-0.862	21.498	-0.287	-0.287	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.840	-0.923	18.248	-0.373	-0.373	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.021	0.000	16.281	-0.037	-0.037	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.012	0.001	17.867	-0.046	-0.046	0.000	0.000	0.000	0.000
52	A	52	TYR	0	-0.005	0.002	19.939	-0.012	-0.012	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.756	-0.883	13.504	-0.726	-0.726	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.023	0.004	15.177	-0.061	-0.061	0.000	0.000	0.000	0.000
55	A	55	SER	0	-0.023	-0.029	16.242	0.006	0.006	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.027	-0.014	16.231	0.013	0.013	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.007	0.011	9.950	0.034	0.034	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.027	0.018	13.995	0.002	0.002	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.022	-0.016	16.240	0.045	0.045	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.919	0.965	14.969	0.519	0.519	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.015	0.019	14.377	0.032	0.032	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.010	-0.006	14.957	0.054	0.054	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.012	-0.012	18.524	0.038	0.038	0.000	0.000	0.000	0.000
64	A	64	ALA	0	-0.001	0.007	15.952	0.037	0.037	0.000	0.000	0.000	0.000
65	A	65	ALA	0	0.006	0.004	17.763	0.045	0.045	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.015	0.004	18.959	0.030	0.030	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.843	-0.929	20.150	-0.157	-0.157	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.843	0.914	17.038	0.166	0.166	0.000	0.000	0.000	0.000
69	A	69	ALA	0	-0.006	-0.001	21.966	0.017	0.017	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.025	0.003	25.247	0.010	0.010	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.918	-0.953	24.101	-0.032	-0.032	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.083	-0.024	26.383	0.012	0.012	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.023	0.015	28.857	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.787	-0.898	32.524	-0.026	-0.026	0.000	0.000	0.000	0.000
75	A	75	PRO	0	0.077	0.035	32.661	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.891	0.937	33.115	0.017	0.017	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.797	-0.872	28.676	-0.032	-0.032	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.010	-0.004	28.541	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.001	-0.001	28.149	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.783	0.855	27.093	0.026	0.026	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.952	0.972	21.536	0.021	0.021	0.000	0.000	0.000	0.000
82	A	82	PHE	0	0.017	0.025	24.012	-0.015	-0.015	0.000	0.000	0.000	0.000
83	A	83	MET	0	-0.056	-0.025	24.196	-0.015	-0.015	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.741	-0.843	23.628	-0.069	-0.069	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.003	0.007	19.900	-0.014	-0.014	0.000	0.000	0.000	0.000
86	A	86	HIS	0	0.004	0.014	19.600	-0.029	-0.029	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.009	-0.009	20.682	-0.028	-0.028	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.794	0.889	16.357	0.105	0.105	0.000	0.000	0.000	0.000
89	A	89	TYR	0	-0.002	0.005	12.727	-0.050	-0.050	0.000	0.000	0.000	0.000
90	A	90	PHE	0	-0.025	-0.023	16.434	-0.054	-0.054	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.833	-0.916	18.381	-0.187	-0.187	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.884	-0.937	13.225	-0.273	-0.273	0.000	0.000	0.000	0.000
93	A	93	ASN	0	-0.060	-0.033	12.103	-0.202	-0.202	0.000	0.000	0.000	0.000
94	A	94	TYR	0	0.050	0.028	14.758	0.001	0.001	0.000	0.000	0.000	0.000
95	A	95	PRO	0	0.055	0.016	15.211	0.022	0.022	0.000	0.000	0.000	0.000
96	A	96	PHE	0	0.029	0.017	11.234	0.036	0.036	0.000	0.000	0.000	0.000
97	A	97	PHE	0	0.011	0.006	17.087	0.037	0.037	0.000	0.000	0.000	0.000
98	A	98	VAL	0	0.008	0.014	20.157	0.033	0.033	0.000	0.000	0.000	0.000
99	A	99	THR	0	-0.037	-0.016	19.541	0.028	0.028	0.000	0.000	0.000	0.000
100	A	100	MET	0	-0.012	-0.004	20.284	0.026	0.026	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.048	-0.021	22.142	0.027	0.027	0.000	0.000	0.000	0.000
102	A	102	GLN	0	-0.019	-0.010	24.601	0.030	0.030	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.035	0.012	25.094	0.017	0.017	0.000	0.000	0.000	0.000
104	A	104	ILE	0	0.039	0.041	26.116	0.009	0.009	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.848	0.922	27.468	0.196	0.196	0.000	0.000	0.000	0.000
106	A	106	SER	0	-0.052	-0.056	27.000	0.009	0.009	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.015	0.024	23.017	0.000	0.000	0.000	0.000	0.000	0.000
108	A	108	SER	0	-0.004	-0.009	26.309	0.024	0.024	0.000	0.000	0.000	0.000
109	A	109	PRO	0	-0.014	-0.031	28.133	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.837	-0.911	26.913	-0.194	-0.194	0.000	0.000	0.000	0.000
111	A	111	ASN	0	0.031	0.017	23.173	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.841	0.911	24.664	0.175	0.175	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.003	0.008	26.919	0.001	0.001	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.910	0.940	22.422	0.224	0.224	0.000	0.000	0.000	0.000
115	A	115	THR	0	-0.015	-0.009	22.333	-0.020	-0.020	0.000	0.000	0.000	0.000
116	A	116	ILE	0	-0.017	-0.020	23.542	0.000	0.000	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.013	0.024	25.571	0.010	0.010	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.011	-0.006	19.361	0.007	0.007	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.842	0.902	23.399	0.169	0.169	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.815	-0.902	25.267	-0.141	-0.141	0.000	0.000	0.000	0.000
121	A	121	ARG	1	0.853	0.927	22.608	0.172	0.172	0.000	0.000	0.000	0.000
122	A	122	HIS	0	0.000	-0.009	22.488	0.010	0.010	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.795	-0.869	25.258	-0.110	-0.110	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.816	-0.906	28.862	-0.080	-0.080	0.000	0.000	0.000	0.000
125	A	125	ASN	0	0.017	0.006	24.109	0.018	0.018	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.012	0.011	28.120	0.010	0.010	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.851	0.900	29.624	0.112	0.112	0.000	0.000	0.000	0.000
128	A	128	ALA	0	-0.008	0.008	30.650	0.008	0.008	0.000	0.000	0.000	0.000
129	A	129	ILE	0	-0.013	-0.002	27.593	0.008	0.008	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.022	-0.020	32.182	0.007	0.007	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.869	0.922	33.972	0.075	0.075	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.890	0.959	30.435	0.048	0.048	0.000	0.000	0.000	0.000
133	A	133	GLY	0	0.012	0.001	36.414	0.005	0.005	0.000	0.000	0.000	0.000
134	A	134	VAL	0	-0.040	-0.011	37.937	0.004	0.004	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.917	-0.958	38.663	-0.042	-0.042	0.000	0.000	0.000	0.000
136	A	136	GLN	0	-0.097	-0.062	36.928	0.000	0.000	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.018	0.016	41.523	0.003	0.003	0.000	0.000	0.000	0.000
138	A	138	VAL	0	-0.091	-0.039	38.195	0.002	0.002	0.000	0.000	0.000	0.000
139	A	139	PHE	0	-0.072	-0.028	34.945	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	140	ARG	1	0.990	0.991	41.118	0.043	0.043	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.892	-0.953	42.853	-0.044	-0.044	0.000	0.000	0.000	0.000
142	A	142	VAL	0	-0.047	-0.027	40.078	0.000	0.000	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.822	-0.901	40.784	-0.068	-0.068	0.000	0.000	0.000	0.000
144	A	144	VAL	0	0.061	0.014	36.253	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	145	ALA	0	-0.012	0.006	36.336	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.016	-0.010	36.403	-0.007	-0.007	0.000	0.000	0.000	0.000
147	A	147	ALA	0	0.015	0.004	37.229	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	148	GLY	0	0.046	0.010	33.298	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	149	ARG	1	0.819	0.889	31.822	0.108	0.108	0.000	0.000	0.000	0.000
150	A	150	ALA	0	0.007	0.018	33.901	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	151	VAL	0	0.051	0.013	29.862	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	152	LEU	0	0.017	0.005	27.242	-0.008	-0.008	0.000	0.000	0.000	0.000
153	A	153	SER	0	-0.092	-0.047	29.459	-0.011	-0.011	0.000	0.000	0.000	0.000
154	A	154	MET	0	-0.042	-0.013	31.279	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	155	LEU	0	0.010	0.010	25.761	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	156	ASN	0	0.001	-0.025	25.754	-0.022	-0.022	0.000	0.000	0.000	0.000
157	A	157	TRP	0	0.023	0.020	27.325	-0.012	-0.012	0.000	0.000	0.000	0.000
158	A	158	MET	0	-0.020	0.004	25.549	0.001	0.001	0.000	0.000	0.000	0.000
159	A	159	ILE	0	-0.031	-0.018	23.559	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	160	ARG	1	0.861	0.930	25.870	0.151	0.151	0.000	0.000	0.000	0.000
161	A	161	TRP	0	-0.019	-0.003	29.015	0.005	0.005	0.000	0.000	0.000	0.000
162	A	162	PHE	0	-0.028	0.002	22.140	0.008	0.008	0.000	0.000	0.000	0.000
163	A	163	ARG	1	0.923	0.964	25.704	0.097	0.097	0.000	0.000	0.000	0.000
164	A	164	PRO	0	-0.005	-0.007	20.561	0.009	0.009	0.000	0.000	0.000	0.000
165	A	165	ASP	-1	-0.908	-0.962	22.505	-0.114	-0.114	0.000	0.000	0.000	0.000
166	A	166	GLY	0	-0.002	0.015	24.804	0.012	0.012	0.000	0.000	0.000	0.000
167	A	167	PRO	0	0.013	0.001	25.104	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	168	MET	0	-0.056	-0.031	25.619	0.001	0.001	0.000	0.000	0.000	0.000
169	A	169	ARG	1	0.868	0.927	18.897	0.105	0.105	0.000	0.000	0.000	0.000
170	A	170	ALA	0	0.051	0.021	22.077	0.010	0.010	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.759	-0.869	21.270	-0.083	-0.083	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.838	-0.912	24.043	-0.037	-0.037	0.000	0.000	0.000	0.000
173	A	173	VAL	0	-0.026	-0.006	27.187	0.006	0.006	0.000	0.000	0.000	0.000
174	A	174	ALA	0	0.006	-0.001	26.026	0.004	0.004	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.759	0.846	25.754	0.053	0.053	0.000	0.000	0.000	0.000
176	A	176	ALA	0	-0.008	-0.002	29.633	0.006	0.006	0.000	0.000	0.000	0.000
177	A	177	TYR	0	0.009	-0.013	29.725	0.001	0.001	0.000	0.000	0.000	0.000
178	A	178	HIS	0	-0.017	-0.008	30.672	0.003	0.003	0.000	0.000	0.000	0.000
179	A	179	ASP	-1	-0.820	-0.892	32.673	-0.033	-0.033	0.000	0.000	0.000	0.000
180	A	180	LEU	0	-0.016	-0.010	35.588	0.002	0.002	0.000	0.000	0.000	0.000
181	A	181	ILE	0	-0.061	-0.038	33.906	0.002	0.002	0.000	0.000	0.000	0.000
182	A	182	LEU	0	-0.049	-0.016	35.678	0.002	0.002	0.000	0.000	0.000	0.000
183	A	183	ARG	1	0.820	0.888	37.738	0.034	0.034	0.000	0.000	0.000	0.000
184	A	184	GLY	0	0.018	0.029	40.226	0.002	0.002	0.000	0.000	0.000	0.000
185	A	185	LEU	0	-0.033	-0.033	41.641	0.001	0.001	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-0.981	-0.974	43.885	-0.032	-0.032	0.000	0.000	0.000	0.000
187	A	187	ARG	1	0.957	0.974	46.465	0.021	0.021	0.000	0.000	0.000	0.000
188	A	188	GLY	0	0.047	0.014	47.854	0.000	0.000	0.000	0.000	0.000	0.000
189	A	189	SER	0	-0.040	-0.007	45.667	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:VAL)