FMO DATABASE

FMODB ID: 6YGLZ

Calculation Name: 3NIV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3NIV

Chain ID: A

ChEMBL ID:

UniProt ID: Q5ZT82

Base Structure: X-ray

Registration Date: 2023-09-21

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	191
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2221409.952823
FMO2-HF: Nuclear repulsion	2143194.740121
FMO2-HF: Total energy	-78215.212701
FMO2-MP2: Total energy	-78439.852168

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:2:ILE)

Summations of interaction energy for fragment #1(A:2:ILE)

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.
-20.874	-7.842	9.285	-8.341	-13.982	-0.063

Interaction energy analysis for fragmet #1(A:2:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.012 / q_NPA : -0.002

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	4	TYR	0	0.002	0.005	3.201	-2.985	0.182	0.513	-1.158	-2.523	-0.001
4	A	5	ASP	-1	-0.741	-0.890	4.684	0.581	0.639	-0.001	-0.006	-0.051	0.000
5	A	6	TYR	0	0.061	0.020	8.128	-0.083	-0.083	0.000	0.000	0.000	0.000
6	A	7	PHE	0	0.064	0.018	11.720	0.025	0.025	0.000	0.000	0.000	0.000
7	A	8	ARG	1	0.910	0.954	14.213	0.001	0.001	0.000	0.000	0.000	0.000
8	A	9	SER	0	-0.029	-0.008	13.872	-0.001	-0.001	0.000	0.000	0.000	0.000
9	A	10	THR	0	0.042	0.007	15.653	0.033	0.033	0.000	0.000	0.000	0.000
10	A	11	ALA	0	-0.014	-0.008	15.053	0.032	0.032	0.000	0.000	0.000	0.000
11	A	12	CYS	0	-0.045	-0.009	10.160	0.013	0.013	0.000	0.000	0.000	0.000
12	A	13	TYR	0	-0.023	0.002	12.438	0.095	0.095	0.000	0.000	0.000	0.000
13	A	14	ARG	1	0.933	0.975	14.637	-0.169	-0.169	0.000	0.000	0.000	0.000
14	A	15	VAL	0	0.010	0.006	9.030	0.021	0.021	0.000	0.000	0.000	0.000
15	A	16	ARG	1	0.750	0.865	9.749	-0.221	-0.221	0.000	0.000	0.000	0.000
16	A	17	ILE	0	0.009	0.018	11.341	0.061	0.061	0.000	0.000	0.000	0.000
17	A	18	ALA	0	-0.006	-0.004	12.731	0.003	0.003	0.000	0.000	0.000	0.000
18	A	19	LEU	0	-0.006	-0.006	7.013	0.004	0.004	0.000	0.000	0.000	0.000
19	A	20	ASN	0	0.006	0.008	10.959	0.111	0.111	0.000	0.000	0.000	0.000
20	A	21	LEU	0	-0.020	-0.014	13.258	-0.062	-0.062	0.000	0.000	0.000	0.000
21	A	22	LYS	1	0.765	0.880	13.415	-0.709	-0.709	0.000	0.000	0.000	0.000
22	A	23	LYS	1	0.907	0.954	13.749	-0.431	-0.431	0.000	0.000	0.000	0.000
23	A	24	ILE	0	0.001	0.023	7.930	-0.033	-0.033	0.000	0.000	0.000	0.000
24	A	25	ALA	0	-0.014	-0.012	8.873	0.223	0.223	0.000	0.000	0.000	0.000
25	A	26	TYR	0	-0.058	-0.032	4.357	0.345	0.575	-0.001	-0.032	-0.197	0.000
26	A	27	GLU	-1	-0.902	-0.945	2.439	-8.537	-5.068	1.718	-2.063	-3.125	-0.020
27	A	28	LYS	1	0.858	0.920	2.557	-1.052	0.449	1.486	-1.511	-1.477	-0.016
28	A	29	ILE	0	0.004	0.007	2.625	-1.020	-0.532	1.458	-0.332	-1.614	0.001
29	A	30	GLU	-1	-0.806	-0.896	5.188	0.192	0.181	-0.001	-0.001	0.013	0.000
30	A	31	VAL	0	-0.018	-0.011	7.661	-0.078	-0.078	0.000	0.000	0.000	0.000
31	A	32	HIS	0	-0.014	-0.012	10.387	0.068	0.068	0.000	0.000	0.000	0.000
32	A	33	LEU	0	-0.022	-0.004	13.493	0.012	0.012	0.000	0.000	0.000	0.000
33	A	53	LEU	0	-0.022	-0.020	10.477	0.020	0.020	0.000	0.000	0.000	0.000
34	A	54	VAL	0	0.005	0.042	8.742	-0.067	-0.067	0.000	0.000	0.000	0.000
35	A	55	PRO	0	-0.027	-0.034	9.079	0.015	0.015	0.000	0.000	0.000	0.000
36	A	56	SER	0	-0.060	-0.053	7.081	-0.070	-0.070	0.000	0.000	0.000	0.000
37	A	57	LEU	0	0.008	0.004	2.979	-0.945	-0.110	0.157	-0.354	-0.639	0.001
38	A	58	ASP	-1	-0.877	-0.926	2.089	-3.481	-1.974	1.676	-0.882	-2.302	0.000
39	A	59	ILE	0	0.014	0.007	2.237	-6.217	-4.429	2.280	-2.002	-2.067	-0.028
40	A	60	ASN	0	-0.034	-0.029	4.854	0.381	0.381	0.000	0.000	0.000	0.000
41	A	61	GLY	0	0.025	0.013	5.291	0.370	0.370	0.000	0.000	0.000	0.000
42	A	62	GLN	0	-0.094	-0.042	7.021	0.267	0.267	0.000	0.000	0.000	0.000
43	A	63	ILE	0	0.004	0.008	6.946	-0.122	-0.122	0.000	0.000	0.000	0.000
44	A	64	LEU	0	0.034	0.038	7.169	0.202	0.202	0.000	0.000	0.000	0.000
45	A	65	SER	0	-0.013	-0.043	8.608	-0.072	-0.072	0.000	0.000	0.000	0.000
46	A	66	GLN	0	0.026	0.008	11.227	0.069	0.069	0.000	0.000	0.000	0.000
47	A	67	SER	0	0.021	0.012	12.556	0.039	0.039	0.000	0.000	0.000	0.000
48	A	68	MET	0	0.012	0.003	13.369	0.080	0.080	0.000	0.000	0.000	0.000
49	A	69	ALA	0	0.037	0.023	13.745	0.027	0.027	0.000	0.000	0.000	0.000
50	A	70	ILE	0	-0.005	0.003	8.158	0.020	0.020	0.000	0.000	0.000	0.000
51	A	71	ILE	0	0.013	0.003	10.679	0.145	0.145	0.000	0.000	0.000	0.000
52	A	72	ASP	-1	-0.794	-0.877	12.887	0.309	0.309	0.000	0.000	0.000	0.000
53	A	73	TYR	0	0.013	0.003	7.385	-0.016	-0.016	0.000	0.000	0.000	0.000
54	A	74	LEU	0	0.003	-0.009	7.380	0.044	0.044	0.000	0.000	0.000	0.000
55	A	75	GLU	-1	-0.846	-0.904	11.325	0.436	0.436	0.000	0.000	0.000	0.000
56	A	76	GLU	-1	-0.994	-0.990	14.391	0.190	0.190	0.000	0.000	0.000	0.000
57	A	77	ILE	0	-0.057	-0.035	8.530	-0.019	-0.019	0.000	0.000	0.000	0.000
58	A	78	HIS	0	0.004	0.006	9.180	-0.068	-0.068	0.000	0.000	0.000	0.000
59	A	79	PRO	0	-0.018	0.002	14.237	0.012	0.012	0.000	0.000	0.000	0.000
60	A	80	GLU	-1	-0.914	-0.967	17.058	0.368	0.368	0.000	0.000	0.000	0.000
61	A	81	MET	0	-0.054	-0.032	16.805	0.021	0.021	0.000	0.000	0.000	0.000
62	A	82	PRO	0	-0.019	0.014	18.583	0.027	0.027	0.000	0.000	0.000	0.000
63	A	83	LEU	0	0.027	0.007	16.036	-0.024	-0.024	0.000	0.000	0.000	0.000
64	A	84	LEU	0	-0.021	-0.019	20.172	-0.041	-0.041	0.000	0.000	0.000	0.000
65	A	85	PRO	0	0.052	0.033	22.921	0.000	0.000	0.000	0.000	0.000	0.000
66	A	86	LYS	1	1.017	0.997	25.861	-0.177	-0.177	0.000	0.000	0.000	0.000
67	A	87	ASP	-1	-0.778	-0.879	27.362	0.117	0.117	0.000	0.000	0.000	0.000
68	A	88	PRO	0	-0.009	-0.011	28.353	0.011	0.011	0.000	0.000	0.000	0.000
69	A	89	PHE	0	0.038	0.028	29.014	0.004	0.004	0.000	0.000	0.000	0.000
70	A	90	MET	0	0.033	0.017	29.858	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	91	LYS	1	0.796	0.908	23.363	-0.170	-0.170	0.000	0.000	0.000	0.000
72	A	92	ALA	0	0.019	0.004	25.735	0.009	0.009	0.000	0.000	0.000	0.000
73	A	93	THR	0	-0.002	-0.001	27.639	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	94	LEU	0	0.034	0.022	25.137	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	95	LYS	1	0.804	0.880	19.278	-0.237	-0.237	0.000	0.000	0.000	0.000
76	A	96	SER	0	-0.048	-0.042	24.473	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	97	MET	0	0.004	0.015	27.098	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	98	ALA	0	0.027	0.005	21.499	0.000	0.000	0.000	0.000	0.000	0.000
79	A	99	LEU	0	-0.028	-0.021	22.269	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	100	ILE	0	0.026	0.026	24.423	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	101	VAL	0	-0.001	-0.004	22.679	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	102	ALA	0	-0.062	-0.049	20.697	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	103	CYS	0	-0.108	-0.061	22.445	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	104	ASP	-1	-0.842	-0.921	25.144	0.073	0.073	0.000	0.000	0.000	0.000
85	A	105	MET	0	-0.060	0.013	26.390	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	106	HIS	0	-0.024	-0.013	19.009	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	107	PRO	0	-0.050	-0.026	23.064	-0.011	-0.011	0.000	0.000	0.000	0.000
88	A	108	LEU	0	0.003	0.012	24.209	-0.012	-0.012	0.000	0.000	0.000	0.000
89	A	109	ASN	0	0.027	0.021	25.952	-0.013	-0.013	0.000	0.000	0.000	0.000
90	A	110	ASN	0	-0.007	0.008	19.192	-0.010	-0.010	0.000	0.000	0.000	0.000
91	A	111	LEU	0	0.058	0.018	21.418	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	112	ARG	1	0.930	0.964	21.117	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	113	VAL	0	0.015	0.018	24.065	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	114	LEU	0	0.035	0.023	26.422	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	115	ASN	0	-0.001	-0.005	24.872	0.001	0.001	0.000	0.000	0.000	0.000
96	A	116	ARG	1	0.832	0.907	28.225	0.011	0.011	0.000	0.000	0.000	0.000
97	A	117	LEU	0	0.019	0.008	30.004	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	118	LYS	1	0.894	0.936	28.675	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	119	GLU	-1	-0.888	-0.921	30.928	-0.020	-0.020	0.000	0.000	0.000	0.000
100	A	120	GLN	0	-0.006	-0.001	33.402	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	121	PHE	0	-0.022	-0.022	35.174	0.000	0.000	0.000	0.000	0.000	0.000
102	A	122	ASN	0	-0.070	-0.019	36.558	0.000	0.000	0.000	0.000	0.000	0.000
103	A	123	ALA	0	0.002	0.018	34.646	0.001	0.001	0.000	0.000	0.000	0.000
104	A	124	ASN	0	-0.020	-0.029	35.407	0.001	0.001	0.000	0.000	0.000	0.000
105	A	125	GLU	-1	-0.937	-0.976	34.080	0.028	0.028	0.000	0.000	0.000	0.000
106	A	126	GLU	-1	-0.832	-0.907	35.380	0.023	0.023	0.000	0.000	0.000	0.000
107	A	127	GLN	0	0.055	0.031	37.521	0.001	0.001	0.000	0.000	0.000	0.000
108	A	128	VAL	0	-0.037	-0.021	30.889	0.002	0.002	0.000	0.000	0.000	0.000
109	A	129	LEU	0	-0.026	-0.020	32.146	0.005	0.005	0.000	0.000	0.000	0.000
110	A	130	GLU	-1	-0.932	-0.952	34.070	0.035	0.035	0.000	0.000	0.000	0.000
111	A	131	TRP	0	-0.034	-0.029	29.686	0.002	0.002	0.000	0.000	0.000	0.000
112	A	132	TYR	0	-0.027	-0.024	24.877	0.008	0.008	0.000	0.000	0.000	0.000
113	A	133	HIS	0	-0.007	-0.023	31.329	0.007	0.007	0.000	0.000	0.000	0.000
114	A	134	HIS	0	0.003	0.021	33.846	0.003	0.003	0.000	0.000	0.000	0.000
115	A	135	TRP	0	-0.006	-0.004	30.229	0.003	0.003	0.000	0.000	0.000	0.000
116	A	136	LEU	0	-0.022	-0.005	28.098	0.007	0.007	0.000	0.000	0.000	0.000
117	A	137	LYS	1	0.847	0.907	31.516	-0.057	-0.057	0.000	0.000	0.000	0.000
118	A	138	THR	0	-0.032	-0.027	33.583	0.001	0.001	0.000	0.000	0.000	0.000
119	A	139	GLY	0	0.002	-0.011	30.799	0.001	0.001	0.000	0.000	0.000	0.000
120	A	140	PHE	0	0.014	-0.016	28.203	0.008	0.008	0.000	0.000	0.000	0.000
121	A	141	ASP	-1	-0.761	-0.834	32.624	0.068	0.068	0.000	0.000	0.000	0.000
122	A	142	ALA	0	-0.016	-0.006	32.848	0.001	0.001	0.000	0.000	0.000	0.000
123	A	143	PHE	0	-0.015	-0.018	26.292	0.005	0.005	0.000	0.000	0.000	0.000
124	A	144	GLU	-1	-0.730	-0.892	31.882	0.108	0.108	0.000	0.000	0.000	0.000
125	A	145	GLU	-1	-0.988	-0.978	34.565	0.077	0.077	0.000	0.000	0.000	0.000
126	A	146	LYS	1	0.895	0.936	30.957	-0.106	-0.106	0.000	0.000	0.000	0.000
127	A	147	LEU	0	-0.063	-0.015	30.588	0.005	0.005	0.000	0.000	0.000	0.000
128	A	148	GLY	0	0.041	0.021	33.582	0.002	0.002	0.000	0.000	0.000	0.000
129	A	149	ALA	0	-0.063	-0.017	36.571	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	150	LEU	0	-0.077	-0.035	31.614	0.003	0.003	0.000	0.000	0.000	0.000
131	A	151	GLU	-1	-0.865	-0.934	35.346	0.096	0.096	0.000	0.000	0.000	0.000
132	A	152	ARG	1	0.748	0.864	32.029	-0.118	-0.118	0.000	0.000	0.000	0.000
133	A	153	ASP	-1	-0.870	-0.893	32.774	0.130	0.130	0.000	0.000	0.000	0.000
134	A	154	LYS	1	0.856	0.926	29.299	-0.167	-0.167	0.000	0.000	0.000	0.000
135	A	155	PRO	0	0.056	0.028	30.503	0.000	0.000	0.000	0.000	0.000	0.000
136	A	156	VAL	0	0.003	0.010	26.634	0.014	0.014	0.000	0.000	0.000	0.000
137	A	157	CYS	0	-0.036	-0.044	26.825	-0.016	-0.016	0.000	0.000	0.000	0.000
138	A	158	PHE	0	-0.019	-0.022	28.581	-0.014	-0.014	0.000	0.000	0.000	0.000
139	A	159	GLY	0	0.001	0.016	29.073	0.012	0.012	0.000	0.000	0.000	0.000
140	A	160	SER	0	-0.018	-0.054	29.834	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	161	GLU	-1	-0.923	-0.970	24.486	0.275	0.275	0.000	0.000	0.000	0.000
142	A	162	VAL	0	-0.023	0.002	21.291	-0.011	-0.011	0.000	0.000	0.000	0.000
143	A	163	GLY	0	0.033	0.015	21.985	0.017	0.017	0.000	0.000	0.000	0.000
144	A	164	LEU	0	-0.031	-0.033	17.740	0.003	0.003	0.000	0.000	0.000	0.000
145	A	165	ALA	0	0.007	0.007	20.701	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	166	ASP	-1	-0.666	-0.831	22.890	0.212	0.212	0.000	0.000	0.000	0.000
147	A	167	VAL	0	-0.022	-0.011	16.627	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	168	CYS	0	-0.083	-0.037	19.132	0.008	0.008	0.000	0.000	0.000	0.000
149	A	169	LEU	0	0.022	0.015	21.041	-0.015	-0.015	0.000	0.000	0.000	0.000
150	A	170	ILE	0	0.045	0.039	21.156	-0.015	-0.015	0.000	0.000	0.000	0.000
151	A	171	PRO	0	-0.021	-0.019	18.597	-0.022	-0.022	0.000	0.000	0.000	0.000
152	A	172	GLN	0	0.016	0.003	21.106	-0.011	-0.011	0.000	0.000	0.000	0.000
153	A	173	VAL	0	0.044	0.020	24.274	-0.019	-0.019	0.000	0.000	0.000	0.000
154	A	174	TYR	0	-0.079	-0.056	21.363	-0.015	-0.015	0.000	0.000	0.000	0.000
155	A	175	ASN	0	-0.033	-0.028	21.999	-0.008	-0.008	0.000	0.000	0.000	0.000
156	A	176	ALA	0	0.023	0.015	25.174	-0.013	-0.013	0.000	0.000	0.000	0.000
157	A	177	HIS	0	0.070	0.036	28.181	-0.016	-0.016	0.000	0.000	0.000	0.000
158	A	178	ARG	1	0.887	0.965	20.715	-0.096	-0.096	0.000	0.000	0.000	0.000
159	A	179	PHE	0	-0.067	-0.033	25.351	-0.011	-0.011	0.000	0.000	0.000	0.000
160	A	180	HIS	1	0.897	0.947	30.019	-0.057	-0.057	0.000	0.000	0.000	0.000
161	A	181	PHE	0	0.021	0.002	32.021	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	182	ASP	-1	-0.872	-0.936	33.728	0.071	0.071	0.000	0.000	0.000	0.000
163	A	183	MET	0	-0.001	0.004	30.881	0.000	0.000	0.000	0.000	0.000	0.000
164	A	184	ALA	0	0.017	0.011	34.649	0.003	0.003	0.000	0.000	0.000	0.000
165	A	185	SER	0	-0.077	-0.039	37.980	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	186	TYR	0	-0.052	-0.044	34.222	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	187	PRO	0	0.035	0.020	34.603	0.007	0.007	0.000	0.000	0.000	0.000
168	A	188	ILE	0	0.065	0.036	33.076	0.005	0.005	0.000	0.000	0.000	0.000
169	A	189	ILE	0	-0.005	-0.018	29.492	0.012	0.012	0.000	0.000	0.000	0.000
170	A	190	ASN	0	-0.095	-0.056	29.993	0.012	0.012	0.000	0.000	0.000	0.000
171	A	191	GLU	-1	-0.908	-0.950	31.021	0.115	0.115	0.000	0.000	0.000	0.000
172	A	192	ILE	0	-0.035	-0.018	26.740	0.009	0.009	0.000	0.000	0.000	0.000
173	A	193	ASN	0	-0.011	-0.015	26.276	0.025	0.025	0.000	0.000	0.000	0.000
174	A	194	GLU	-1	-0.939	-0.971	26.545	0.126	0.126	0.000	0.000	0.000	0.000
175	A	195	TYR	0	0.010	-0.001	26.465	0.003	0.003	0.000	0.000	0.000	0.000
176	A	196	CYS	0	-0.022	-0.004	23.066	0.015	0.015	0.000	0.000	0.000	0.000
177	A	197	LEU	0	-0.027	-0.012	22.314	0.024	0.024	0.000	0.000	0.000	0.000
178	A	198	THR	0	-0.091	-0.045	24.210	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	199	LEU	0	-0.021	-0.001	21.868	0.005	0.005	0.000	0.000	0.000	0.000
180	A	200	PRO	0	0.026	0.002	19.319	0.018	0.018	0.000	0.000	0.000	0.000
181	A	201	ALA	0	-0.006	0.001	16.384	0.021	0.021	0.000	0.000	0.000	0.000
182	A	202	PHE	0	0.063	0.010	16.232	0.058	0.058	0.000	0.000	0.000	0.000
183	A	203	HIS	0	-0.041	-0.022	18.479	-0.026	-0.026	0.000	0.000	0.000	0.000
184	A	204	ASP	-1	-0.847	-0.929	15.757	0.317	0.317	0.000	0.000	0.000	0.000
185	A	205	ALA	0	-0.037	-0.005	13.869	0.036	0.036	0.000	0.000	0.000	0.000
186	A	206	ALA	0	0.049	0.025	14.847	-0.008	-0.008	0.000	0.000	0.000	0.000
187	A	207	PRO	0	-0.040	-0.028	16.504	0.003	0.003	0.000	0.000	0.000	0.000
188	A	208	GLU	-1	-0.788	-0.887	17.395	0.137	0.137	0.000	0.000	0.000	0.000
189	A	209	ALA	0	0.005	0.037	17.034	-0.020	-0.020	0.000	0.000	0.000	0.000
190	A	210	ILE	0	-0.069	-0.023	12.490	0.012	0.012	0.000	0.000	0.000	0.000
191	A	211	SER	0	-0.123	-0.069	14.878	-0.055	-0.055	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ILE)