FMO DATABASE

FMODB ID: VR7Y1

Calculation Name: 3WVZ-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3WVZ

Chain ID: B

ChEMBL ID:

UniProt ID: Q53FT3

Base Structure: X-ray

Registration Date: 2023-06-20

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	182
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1665633.895865
FMO2-HF: Nuclear repulsion	1594415.739996
FMO2-HF: Total energy	-71218.155869
FMO2-MP2: Total energy	-71422.966932

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:ALA)

Summations of interaction energy for fragment #1(B:-3:ALA)

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.
-1.175	1.685	0.114	-1.528	-1.446	0.003

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.030 / q_NPA : 0.011

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	-1	GLY	0	-0.007	0.010	2.861	-1.913	0.843	0.115	-1.522	-1.349	0.003
4	B	0	SER	0	-0.010	-0.026	4.553	0.300	0.404	-0.001	-0.006	-0.097	0.000
5	B	1	MET	0	0.010	0.032	7.710	-0.122	-0.122	0.000	0.000	0.000	0.000
6	B	2	PHE	0	-0.012	-0.015	10.062	0.026	0.026	0.000	0.000	0.000	0.000
7	B	3	GLY	0	0.025	0.003	12.661	-0.022	-0.022	0.000	0.000	0.000	0.000
8	B	4	CYS	0	-0.056	-0.007	15.472	0.020	0.020	0.000	0.000	0.000	0.000
9	B	5	LEU	0	0.017	0.006	18.502	-0.003	-0.003	0.000	0.000	0.000	0.000
10	B	6	VAL	0	0.041	0.030	21.461	0.004	0.004	0.000	0.000	0.000	0.000
11	B	7	ALA	0	-0.026	-0.019	24.684	-0.006	-0.006	0.000	0.000	0.000	0.000
12	B	8	GLY	0	0.014	0.007	27.564	0.008	0.008	0.000	0.000	0.000	0.000
13	B	9	ARG	1	0.780	0.874	23.970	0.037	0.037	0.000	0.000	0.000	0.000
14	B	10	LEU	0	0.017	0.006	20.276	-0.011	-0.011	0.000	0.000	0.000	0.000
15	B	11	VAL	0	-0.026	-0.015	16.196	0.010	0.010	0.000	0.000	0.000	0.000
16	B	12	GLN	0	0.002	0.000	15.844	-0.009	-0.009	0.000	0.000	0.000	0.000
17	B	13	THR	0	0.046	-0.008	11.211	0.005	0.005	0.000	0.000	0.000	0.000
18	B	14	ALA	0	-0.020	0.013	9.872	-0.039	-0.039	0.000	0.000	0.000	0.000
19	B	15	ALA	0	-0.005	0.010	10.927	0.049	0.049	0.000	0.000	0.000	0.000
20	B	16	GLN	0	-0.043	-0.026	10.392	0.069	0.069	0.000	0.000	0.000	0.000
21	B	17	GLN	0	-0.038	-0.013	8.340	0.063	0.063	0.000	0.000	0.000	0.000
22	B	18	VAL	0	-0.051	-0.033	11.187	0.037	0.037	0.000	0.000	0.000	0.000
23	B	19	ALA	0	-0.018	-0.010	13.775	0.005	0.005	0.000	0.000	0.000	0.000
24	B	20	GLU	-1	-0.895	-0.950	9.887	0.264	0.264	0.000	0.000	0.000	0.000
25	B	21	ASP	-1	-0.884	-0.942	11.426	0.012	0.012	0.000	0.000	0.000	0.000
26	B	22	LYS	1	0.796	0.907	13.480	-0.088	-0.088	0.000	0.000	0.000	0.000
27	B	23	PHE	0	0.047	0.014	8.457	0.024	0.024	0.000	0.000	0.000	0.000
28	B	24	VAL	0	-0.015	-0.005	13.530	-0.026	-0.026	0.000	0.000	0.000	0.000
29	B	25	PHE	0	-0.006	-0.002	13.801	0.010	0.010	0.000	0.000	0.000	0.000
30	B	26	ASP	-1	-0.788	-0.871	17.170	0.069	0.069	0.000	0.000	0.000	0.000
31	B	27	LEU	0	-0.046	-0.028	19.919	-0.013	-0.013	0.000	0.000	0.000	0.000
32	B	28	PRO	0	0.042	0.014	21.960	0.003	0.003	0.000	0.000	0.000	0.000
33	B	29	ASP	-1	-0.802	-0.857	25.210	-0.023	-0.023	0.000	0.000	0.000	0.000
34	B	30	TYR	0	0.049	0.019	28.511	-0.007	-0.007	0.000	0.000	0.000	0.000
35	B	31	GLU	-1	-0.842	-0.920	29.327	0.000	0.000	0.000	0.000	0.000	0.000
36	B	32	SER	0	-0.066	-0.046	30.459	-0.005	-0.005	0.000	0.000	0.000	0.000
37	B	33	ILE	0	-0.016	-0.008	25.814	-0.008	-0.008	0.000	0.000	0.000	0.000
38	B	34	ASN	0	-0.017	0.000	29.460	0.002	0.002	0.000	0.000	0.000	0.000
39	B	35	HIS	0	-0.014	-0.025	28.927	0.002	0.002	0.000	0.000	0.000	0.000
40	B	36	VAL	0	0.013	0.008	22.885	0.000	0.000	0.000	0.000	0.000	0.000
41	B	37	VAL	0	-0.031	-0.003	22.301	0.000	0.000	0.000	0.000	0.000	0.000
42	B	38	VAL	0	0.016	0.003	18.595	-0.002	-0.002	0.000	0.000	0.000	0.000
43	B	39	PHE	0	-0.020	-0.024	17.110	0.006	0.006	0.000	0.000	0.000	0.000
44	B	40	MET	0	-0.001	0.028	14.900	0.011	0.011	0.000	0.000	0.000	0.000
45	B	41	LEU	0	-0.064	-0.033	10.627	0.027	0.027	0.000	0.000	0.000	0.000
46	B	42	GLY	0	-0.019	-0.008	14.200	-0.028	-0.028	0.000	0.000	0.000	0.000
47	B	43	THR	0	-0.037	-0.024	9.556	0.056	0.056	0.000	0.000	0.000	0.000
48	B	44	ILE	0	0.014	0.006	6.578	-0.111	-0.111	0.000	0.000	0.000	0.000
49	B	45	PRO	0	-0.010	0.002	11.208	0.097	0.097	0.000	0.000	0.000	0.000
50	B	46	PHE	0	0.028	-0.010	13.414	-0.015	-0.015	0.000	0.000	0.000	0.000
51	B	47	PRO	0	0.024	0.003	14.082	-0.010	-0.010	0.000	0.000	0.000	0.000
52	B	48	GLU	-1	-0.907	-0.952	16.546	-0.126	-0.126	0.000	0.000	0.000	0.000
53	B	49	GLY	0	0.031	0.017	20.238	0.016	0.016	0.000	0.000	0.000	0.000
54	B	50	MET	0	-0.056	-0.004	17.772	0.021	0.021	0.000	0.000	0.000	0.000
55	B	51	GLY	0	-0.008	-0.019	19.445	-0.022	-0.022	0.000	0.000	0.000	0.000
56	B	52	GLY	0	0.018	0.001	18.308	0.007	0.007	0.000	0.000	0.000	0.000
57	B	53	SER	0	-0.028	-0.024	18.988	-0.008	-0.008	0.000	0.000	0.000	0.000
58	B	54	VAL	0	-0.026	-0.013	19.974	0.003	0.003	0.000	0.000	0.000	0.000
59	B	55	TYR	0	-0.031	-0.041	21.534	0.007	0.007	0.000	0.000	0.000	0.000
60	B	56	PHE	0	0.005	-0.008	22.522	-0.005	-0.005	0.000	0.000	0.000	0.000
61	B	57	SER	0	-0.010	0.005	24.211	0.002	0.002	0.000	0.000	0.000	0.000
62	B	58	TYR	0	-0.009	-0.030	26.307	-0.003	-0.003	0.000	0.000	0.000	0.000
63	B	59	PRO	0	0.012	0.011	28.937	0.001	0.001	0.000	0.000	0.000	0.000
64	B	60	ASP	-1	-0.781	-0.867	31.536	0.006	0.006	0.000	0.000	0.000	0.000
65	B	61	SER	0	-0.088	-0.050	34.715	0.003	0.003	0.000	0.000	0.000	0.000
66	B	62	ASN	0	-0.052	-0.047	36.112	0.004	0.004	0.000	0.000	0.000	0.000
67	B	63	GLY	0	-0.025	0.016	34.247	0.004	0.004	0.000	0.000	0.000	0.000
68	B	64	MET	0	-0.045	-0.041	31.894	0.004	0.004	0.000	0.000	0.000	0.000
69	B	65	PRO	0	-0.016	-0.002	27.254	-0.004	-0.004	0.000	0.000	0.000	0.000
70	B	66	VAL	0	0.024	0.028	29.259	0.002	0.002	0.000	0.000	0.000	0.000
71	B	67	TRP	0	0.019	-0.015	21.489	-0.005	-0.005	0.000	0.000	0.000	0.000
72	B	68	GLN	0	0.006	0.011	27.540	0.002	0.002	0.000	0.000	0.000	0.000
73	B	69	LEU	0	0.005	0.020	25.176	-0.002	-0.002	0.000	0.000	0.000	0.000
74	B	70	LEU	0	-0.010	-0.012	25.039	-0.001	-0.001	0.000	0.000	0.000	0.000
75	B	71	GLY	0	0.020	-0.012	25.559	-0.002	-0.002	0.000	0.000	0.000	0.000
76	B	72	PHE	0	0.036	0.030	23.163	-0.001	-0.001	0.000	0.000	0.000	0.000
77	B	73	VAL	0	-0.039	-0.005	18.551	-0.004	-0.004	0.000	0.000	0.000	0.000
78	B	74	THR	0	0.045	0.014	20.165	0.000	0.000	0.000	0.000	0.000	0.000
79	B	75	ASN	0	0.063	0.016	17.758	-0.030	-0.030	0.000	0.000	0.000	0.000
80	B	76	GLY	0	0.002	0.016	20.253	-0.009	-0.009	0.000	0.000	0.000	0.000
81	B	77	LYS	1	0.814	0.896	22.793	0.144	0.144	0.000	0.000	0.000	0.000
82	B	78	PRO	0	0.068	0.039	19.194	0.012	0.012	0.000	0.000	0.000	0.000
83	B	79	SER	0	0.002	0.001	19.544	-0.011	-0.011	0.000	0.000	0.000	0.000
84	B	80	ALA	0	-0.008	-0.004	22.047	0.013	0.013	0.000	0.000	0.000	0.000
85	B	81	ILE	0	0.006	0.000	24.123	-0.004	-0.004	0.000	0.000	0.000	0.000
86	B	82	PHE	0	0.003	0.002	23.596	0.004	0.004	0.000	0.000	0.000	0.000
87	B	83	LYS	1	0.838	0.934	28.487	0.039	0.039	0.000	0.000	0.000	0.000
88	B	84	ILE	0	0.016	0.010	27.084	0.001	0.001	0.000	0.000	0.000	0.000
89	B	85	SER	0	0.011	0.023	30.928	0.002	0.002	0.000	0.000	0.000	0.000
90	B	95	HIS	0	0.032	0.020	24.834	-0.007	-0.007	0.000	0.000	0.000	0.000
91	B	96	PRO	0	-0.054	-0.024	21.057	0.009	0.009	0.000	0.000	0.000	0.000
92	B	97	PHE	0	0.049	0.031	17.304	0.010	0.010	0.000	0.000	0.000	0.000
93	B	107	SER	0	-0.001	-0.011	30.126	0.002	0.002	0.000	0.000	0.000	0.000
94	B	108	VAL	0	-0.053	-0.039	23.999	-0.003	-0.003	0.000	0.000	0.000	0.000
95	B	109	ALA	0	0.028	0.028	25.771	0.003	0.003	0.000	0.000	0.000	0.000
96	B	110	GLN	0	-0.042	-0.034	20.677	0.001	0.001	0.000	0.000	0.000	0.000
97	B	111	ILE	0	-0.015	-0.003	18.754	-0.008	-0.008	0.000	0.000	0.000	0.000
98	B	112	GLY	0	0.016	0.017	18.196	0.012	0.012	0.000	0.000	0.000	0.000
99	B	113	ILE	0	-0.053	-0.030	15.260	-0.014	-0.014	0.000	0.000	0.000	0.000
100	B	114	SER	0	-0.009	-0.031	16.027	0.020	0.020	0.000	0.000	0.000	0.000
101	B	115	VAL	0	-0.023	-0.017	13.677	-0.021	-0.021	0.000	0.000	0.000	0.000
102	B	116	GLU	-1	-0.716	-0.813	17.095	-0.014	-0.014	0.000	0.000	0.000	0.000
103	B	117	LEU	0	0.070	0.017	20.725	-0.018	-0.018	0.000	0.000	0.000	0.000
104	B	118	LEU	0	-0.002	-0.009	22.533	0.006	0.006	0.000	0.000	0.000	0.000
105	B	119	ASP	-1	-0.894	-0.946	24.959	-0.067	-0.067	0.000	0.000	0.000	0.000
106	B	120	SER	0	-0.037	-0.025	25.779	0.010	0.010	0.000	0.000	0.000	0.000
107	B	121	MET	0	-0.031	-0.006	22.318	0.001	0.001	0.000	0.000	0.000	0.000
108	B	122	ALA	0	-0.049	-0.021	26.752	0.002	0.002	0.000	0.000	0.000	0.000
109	B	123	GLN	0	-0.066	-0.027	30.036	0.005	0.005	0.000	0.000	0.000	0.000
110	B	124	GLN	0	-0.057	-0.029	25.173	0.000	0.000	0.000	0.000	0.000	0.000
111	B	125	THR	0	-0.041	-0.033	30.622	-0.002	-0.002	0.000	0.000	0.000	0.000
112	B	126	PRO	0	-0.025	0.008	28.311	0.004	0.004	0.000	0.000	0.000	0.000
113	B	127	VAL	0	0.015	0.003	30.270	0.000	0.000	0.000	0.000	0.000	0.000
114	B	128	GLY	0	0.026	0.028	29.627	0.001	0.001	0.000	0.000	0.000	0.000
115	B	129	ASN	0	0.017	-0.009	30.692	-0.004	-0.004	0.000	0.000	0.000	0.000
116	B	130	ALA	0	0.043	0.028	30.985	0.002	0.002	0.000	0.000	0.000	0.000
117	B	131	ALA	0	-0.069	-0.035	31.915	0.000	0.000	0.000	0.000	0.000	0.000
118	B	132	VAL	0	-0.022	-0.016	34.916	0.003	0.003	0.000	0.000	0.000	0.000
119	B	133	SER	0	0.000	-0.023	32.804	-0.004	-0.004	0.000	0.000	0.000	0.000
120	B	134	SER	0	0.009	-0.016	32.865	0.000	0.000	0.000	0.000	0.000	0.000
121	B	135	VAL	0	-0.012	-0.003	35.029	0.000	0.000	0.000	0.000	0.000	0.000
122	B	136	ASP	-1	-0.831	-0.895	36.545	-0.021	-0.021	0.000	0.000	0.000	0.000
123	B	137	SER	0	-0.018	-0.020	38.869	0.001	0.001	0.000	0.000	0.000	0.000
124	B	138	PHE	0	-0.011	-0.002	37.847	0.001	0.001	0.000	0.000	0.000	0.000
125	B	139	THR	0	0.014	0.005	41.914	0.001	0.001	0.000	0.000	0.000	0.000
126	B	140	GLN	0	0.026	0.013	39.976	0.000	0.000	0.000	0.000	0.000	0.000
127	B	141	PHE	0	0.013	0.014	44.680	0.002	0.002	0.000	0.000	0.000	0.000
128	B	142	THR	0	0.015	0.001	46.634	0.001	0.001	0.000	0.000	0.000	0.000
129	B	143	GLN	0	-0.026	-0.026	46.465	0.002	0.002	0.000	0.000	0.000	0.000
130	B	144	LYS	1	0.872	0.909	48.325	0.011	0.011	0.000	0.000	0.000	0.000
131	B	145	MET	0	-0.006	0.016	50.616	0.001	0.001	0.000	0.000	0.000	0.000
132	B	146	LEU	0	-0.034	-0.022	52.159	0.001	0.001	0.000	0.000	0.000	0.000
133	B	147	ASP	-1	-0.856	-0.897	53.213	-0.008	-0.008	0.000	0.000	0.000	0.000
134	B	148	ASN	0	-0.031	-0.010	54.566	0.000	0.000	0.000	0.000	0.000	0.000
135	B	149	PHE	0	0.012	0.005	56.400	0.001	0.001	0.000	0.000	0.000	0.000
136	B	150	TYR	0	0.008	-0.006	58.096	0.000	0.000	0.000	0.000	0.000	0.000
137	B	151	ASN	0	-0.015	-0.008	58.737	0.001	0.001	0.000	0.000	0.000	0.000
138	B	152	PHE	0	-0.015	0.005	60.564	0.001	0.001	0.000	0.000	0.000	0.000
139	B	153	ALA	0	0.016	-0.011	62.477	0.000	0.000	0.000	0.000	0.000	0.000
140	B	154	SER	0	-0.043	-0.023	63.353	0.000	0.000	0.000	0.000	0.000	0.000
141	B	155	SER	0	-0.027	-0.013	65.256	0.001	0.001	0.000	0.000	0.000	0.000
142	B	156	PHE	0	-0.042	-0.018	66.835	0.000	0.000	0.000	0.000	0.000	0.000
143	B	157	ALA	0	-0.036	0.001	67.116	0.000	0.000	0.000	0.000	0.000	0.000
144	B	158	VAL	0	-0.006	0.001	69.187	0.001	0.001	0.000	0.000	0.000	0.000
145	B	159	SER	0	-0.021	-0.034	71.977	-0.001	-0.001	0.000	0.000	0.000	0.000
146	B	160	GLN	0	0.040	-0.020	73.517	0.000	0.000	0.000	0.000	0.000	0.000
147	B	161	ALA	0	-0.030	-0.004	76.252	0.000	0.000	0.000	0.000	0.000	0.000
148	B	162	GLN	0	0.003	0.019	74.153	0.000	0.000	0.000	0.000	0.000	0.000
149	B	163	MET	0	-0.043	0.011	72.924	0.000	0.000	0.000	0.000	0.000	0.000
150	B	164	THR	0	0.038	0.026	77.872	0.000	0.000	0.000	0.000	0.000	0.000
151	B	165	PRO	0	-0.039	-0.043	80.381	0.000	0.000	0.000	0.000	0.000	0.000
152	B	166	SER	0	0.007	-0.005	78.985	0.000	0.000	0.000	0.000	0.000	0.000
153	B	167	PRO	0	-0.033	-0.035	79.325	0.000	0.000	0.000	0.000	0.000	0.000
154	B	168	SER	0	-0.010	0.003	78.633	0.000	0.000	0.000	0.000	0.000	0.000
155	B	169	GLU	-1	-0.913	-0.913	74.749	-0.010	-0.010	0.000	0.000	0.000	0.000
156	B	170	MET	0	-0.019	-0.015	70.794	0.000	0.000	0.000	0.000	0.000	0.000
157	B	171	PHE	0	0.052	0.027	70.659	0.000	0.000	0.000	0.000	0.000	0.000
158	B	172	ILE	0	0.008	-0.005	64.102	-0.001	-0.001	0.000	0.000	0.000	0.000
159	B	173	PRO	0	-0.018	-0.012	65.382	0.001	0.001	0.000	0.000	0.000	0.000
160	B	174	ALA	0	0.107	0.046	63.577	-0.001	-0.001	0.000	0.000	0.000	0.000
161	B	175	ASN	0	0.030	0.011	61.244	-0.001	-0.001	0.000	0.000	0.000	0.000
162	B	176	VAL	0	-0.020	-0.021	59.972	-0.001	-0.001	0.000	0.000	0.000	0.000
163	B	177	VAL	0	0.029	0.023	56.487	-0.001	-0.001	0.000	0.000	0.000	0.000
164	B	178	LEU	0	0.004	0.014	55.631	-0.001	-0.001	0.000	0.000	0.000	0.000
165	B	179	LYS	1	0.971	0.989	54.851	0.016	0.016	0.000	0.000	0.000	0.000
166	B	180	TRP	0	0.006	0.009	50.180	-0.002	-0.002	0.000	0.000	0.000	0.000
167	B	181	TYR	0	0.034	0.024	47.802	-0.002	-0.002	0.000	0.000	0.000	0.000
168	B	182	GLU	-1	-0.874	-0.950	50.199	-0.020	-0.020	0.000	0.000	0.000	0.000
169	B	183	ASN	0	-0.041	-0.033	50.198	-0.003	-0.003	0.000	0.000	0.000	0.000
170	B	184	PHE	0	0.022	0.023	44.995	-0.002	-0.002	0.000	0.000	0.000	0.000
171	B	185	GLN	0	0.016	0.002	45.674	-0.001	-0.001	0.000	0.000	0.000	0.000
172	B	186	ARG	1	0.884	0.940	45.196	0.029	0.029	0.000	0.000	0.000	0.000
173	B	187	ARG	1	0.879	0.937	45.470	0.040	0.040	0.000	0.000	0.000	0.000
174	B	188	LEU	0	0.003	-0.008	41.173	-0.003	-0.003	0.000	0.000	0.000	0.000
175	B	189	ALA	0	0.001	0.003	40.965	-0.003	-0.003	0.000	0.000	0.000	0.000
176	B	190	GLN	0	-0.036	0.003	40.591	-0.002	-0.002	0.000	0.000	0.000	0.000
177	B	191	ASN	0	0.021	0.004	39.124	-0.004	-0.004	0.000	0.000	0.000	0.000
178	B	192	PRO	0	0.078	0.041	36.024	0.003	0.003	0.000	0.000	0.000	0.000
179	B	193	LEU	0	-0.039	-0.022	35.733	0.002	0.002	0.000	0.000	0.000	0.000
180	B	194	PHE	0	-0.050	-0.027	39.996	-0.001	-0.001	0.000	0.000	0.000	0.000
181	B	195	TRP	0	-0.014	0.006	39.904	0.000	0.000	0.000	0.000	0.000	0.000
182	B	196	LYS	1	0.928	0.980	37.824	0.053	0.053	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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