FMO DATABASE

FMODB ID: 2NL7R

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2214955.190674
FMO2-HF: Nuclear repulsion	2136740.47931
FMO2-HF: Total energy	-78214.711363
FMO2-MP2: Total energy	-78439.408488

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.
-22.948	-10.333	13.474	-9.945	-16.145	-0.059

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 : -0.005 / 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	-0.001	0.000	2.919	-3.438	0.017	1.313	-1.469	-3.298	0.001
4	A	5	ASP	-1	-0.771	-0.906	4.735	0.497	0.551	-0.001	-0.005	-0.049	0.000
5	A	6	TYR	0	0.066	0.026	8.192	-0.074	-0.074	0.000	0.000	0.000	0.000
6	A	7	PHE	0	0.090	0.026	11.764	0.028	0.028	0.000	0.000	0.000	0.000
7	A	8	ARG	1	0.890	0.946	14.020	-0.033	-0.033	0.000	0.000	0.000	0.000
8	A	9	SER	0	-0.037	-0.008	13.575	-0.006	-0.006	0.000	0.000	0.000	0.000
9	A	10	THR	0	0.081	0.038	15.511	0.028	0.028	0.000	0.000	0.000	0.000
10	A	11	ALA	0	-0.021	-0.006	14.445	0.034	0.034	0.000	0.000	0.000	0.000
11	A	12	CYS	0	-0.029	-0.004	9.925	0.013	0.013	0.000	0.000	0.000	0.000
12	A	13	TYR	0	0.014	0.032	12.267	0.082	0.082	0.000	0.000	0.000	0.000
13	A	14	ARG	1	0.944	0.976	14.530	-0.174	-0.174	0.000	0.000	0.000	0.000
14	A	15	VAL	0	-0.004	-0.005	8.867	0.028	0.028	0.000	0.000	0.000	0.000
15	A	16	ARG	1	0.785	0.878	9.731	-0.266	-0.266	0.000	0.000	0.000	0.000
16	A	17	ILE	0	0.022	0.015	11.383	0.075	0.075	0.000	0.000	0.000	0.000
17	A	18	ALA	0	-0.020	-0.009	12.593	0.009	0.009	0.000	0.000	0.000	0.000
18	A	19	LEU	0	-0.014	-0.012	7.001	0.027	0.027	0.000	0.000	0.000	0.000
19	A	20	ASN	0	-0.037	-0.008	10.813	0.144	0.144	0.000	0.000	0.000	0.000
20	A	21	LEU	0	0.025	0.015	13.385	-0.043	-0.043	0.000	0.000	0.000	0.000
21	A	22	LYS	1	0.803	0.913	13.420	-0.758	-0.758	0.000	0.000	0.000	0.000
22	A	23	LYS	1	0.892	0.937	13.584	-0.409	-0.409	0.000	0.000	0.000	0.000
23	A	24	ILE	0	-0.013	0.011	7.572	-0.034	-0.034	0.000	0.000	0.000	0.000
24	A	25	ALA	0	-0.019	-0.009	8.534	0.149	0.149	0.000	0.000	0.000	0.000
25	A	26	TYR	0	-0.021	-0.018	4.127	0.162	0.601	0.004	-0.129	-0.313	0.001
26	A	27	GLU	-1	-0.906	-0.955	2.471	-8.833	-5.222	1.670	-2.144	-3.137	-0.015
27	A	28	LYS	1	0.846	0.929	2.259	-2.107	-1.690	4.514	-2.635	-2.297	-0.024
28	A	29	ILE	0	0.042	0.023	2.428	-0.911	-0.990	2.921	-0.547	-2.296	0.000
29	A	30	GLU	-1	-0.839	-0.907	4.948	0.307	0.306	-0.001	-0.002	0.004	0.000
30	A	31	VAL	0	-0.026	-0.012	7.556	-0.065	-0.065	0.000	0.000	0.000	0.000
31	A	32	HIS	0	-0.005	-0.015	10.261	0.059	0.059	0.000	0.000	0.000	0.000
32	A	33	LEU	0	-0.017	-0.001	13.267	0.013	0.013	0.000	0.000	0.000	0.000
33	A	53	LEU	0	-0.029	-0.023	9.776	0.012	0.012	0.000	0.000	0.000	0.000
34	A	54	VAL	0	-0.001	0.062	8.408	-0.036	-0.036	0.000	0.000	0.000	0.000
35	A	55	PRO	0	0.001	-0.045	8.836	0.002	0.002	0.000	0.000	0.000	0.000
36	A	56	SER	0	-0.067	-0.064	6.594	-0.063	-0.063	0.000	0.000	0.000	0.000
37	A	57	LEU	0	0.007	0.006	3.979	-0.507	-0.062	0.002	-0.157	-0.289	0.000
38	A	58	ASP	-1	-0.874	-0.935	2.144	-4.023	-2.203	1.824	-1.119	-2.526	0.001
39	A	59	ILE	0	0.001	-0.013	2.444	-6.171	-3.717	1.228	-1.738	-1.944	-0.023
40	A	60	ASN	0	-0.017	-0.014	4.885	0.388	0.388	0.000	0.000	0.000	0.000
41	A	61	GLY	0	-0.001	0.005	5.071	0.444	0.444	0.000	0.000	0.000	0.000
42	A	62	GLN	0	-0.064	-0.030	6.867	0.256	0.256	0.000	0.000	0.000	0.000
43	A	63	ILE	0	0.018	0.022	6.613	-0.180	-0.180	0.000	0.000	0.000	0.000
44	A	64	LEU	0	0.003	0.014	7.660	0.165	0.165	0.000	0.000	0.000	0.000
45	A	65	SER	0	0.008	-0.015	8.697	0.029	0.029	0.000	0.000	0.000	0.000
46	A	66	GLN	0	0.034	0.012	11.068	0.056	0.056	0.000	0.000	0.000	0.000
47	A	67	SER	0	0.030	0.020	12.720	0.028	0.028	0.000	0.000	0.000	0.000
48	A	68	MET	0	0.010	-0.002	13.739	0.068	0.068	0.000	0.000	0.000	0.000
49	A	69	ALA	0	0.024	0.016	14.080	0.018	0.018	0.000	0.000	0.000	0.000
50	A	70	ILE	0	-0.023	-0.015	8.540	0.025	0.025	0.000	0.000	0.000	0.000
51	A	71	ILE	0	0.012	-0.002	10.877	0.128	0.128	0.000	0.000	0.000	0.000
52	A	72	ASP	-1	-0.794	-0.874	13.046	0.302	0.302	0.000	0.000	0.000	0.000
53	A	73	TYR	0	0.045	0.021	7.363	-0.091	-0.091	0.000	0.000	0.000	0.000
54	A	74	LEU	0	-0.002	0.001	7.376	0.040	0.040	0.000	0.000	0.000	0.000
55	A	75	GLU	-1	-0.859	-0.948	11.201	0.402	0.402	0.000	0.000	0.000	0.000
56	A	76	GLU	-1	-0.995	-0.979	14.302	0.153	0.153	0.000	0.000	0.000	0.000
57	A	77	ILE	0	-0.051	-0.028	8.650	-0.018	-0.018	0.000	0.000	0.000	0.000
58	A	78	HIS	0	-0.042	-0.021	9.262	-0.075	-0.075	0.000	0.000	0.000	0.000
59	A	79	PRO	0	0.014	0.016	14.051	0.017	0.017	0.000	0.000	0.000	0.000
60	A	80	GLU	-1	-0.940	-0.977	17.179	0.351	0.351	0.000	0.000	0.000	0.000
61	A	81	MET	0	-0.057	-0.023	16.471	0.028	0.028	0.000	0.000	0.000	0.000
62	A	82	PRO	0	-0.002	0.009	18.411	0.027	0.027	0.000	0.000	0.000	0.000
63	A	83	LEU	0	0.023	0.009	15.802	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	84	LEU	0	-0.044	-0.027	20.029	-0.040	-0.040	0.000	0.000	0.000	0.000
65	A	85	PRO	0	0.069	0.041	22.958	0.000	0.000	0.000	0.000	0.000	0.000
66	A	86	LYS	1	0.990	0.981	25.686	-0.167	-0.167	0.000	0.000	0.000	0.000
67	A	87	ASP	-1	-0.788	-0.899	27.513	0.109	0.109	0.000	0.000	0.000	0.000
68	A	88	PRO	0	-0.004	-0.002	28.648	0.006	0.006	0.000	0.000	0.000	0.000
69	A	89	PHE	0	0.040	0.029	29.360	0.002	0.002	0.000	0.000	0.000	0.000
70	A	90	MET	0	0.044	0.025	30.028	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	91	LYS	1	0.809	0.912	23.447	-0.168	-0.168	0.000	0.000	0.000	0.000
72	A	92	ALA	0	0.018	0.000	25.891	0.010	0.010	0.000	0.000	0.000	0.000
73	A	93	THR	0	-0.008	-0.010	27.726	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	94	LEU	0	0.036	0.018	25.405	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	95	LYS	1	0.804	0.883	19.411	-0.223	-0.223	0.000	0.000	0.000	0.000
76	A	96	SER	0	-0.031	-0.025	24.642	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	97	MET	0	0.002	0.004	27.309	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	98	ALA	0	0.014	0.004	21.802	0.001	0.001	0.000	0.000	0.000	0.000
79	A	99	LEU	0	-0.031	-0.025	22.556	0.000	0.000	0.000	0.000	0.000	0.000
80	A	100	ILE	0	0.047	0.041	24.841	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	101	VAL	0	-0.007	0.001	22.826	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	102	ALA	0	-0.079	-0.055	20.685	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	103	CYS	0	-0.099	-0.058	22.383	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	104	ASP	-1	-0.852	-0.922	24.992	0.075	0.075	0.000	0.000	0.000	0.000
85	A	105	MET	0	-0.054	0.021	26.139	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	106	HIS	0	-0.039	-0.026	18.982	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	107	PRO	0	-0.044	-0.021	22.561	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	108	LEU	0	0.014	0.012	23.831	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	109	ASN	0	0.025	0.013	25.596	-0.013	-0.013	0.000	0.000	0.000	0.000
90	A	110	ASN	0	-0.005	0.005	18.981	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	111	LEU	0	0.071	0.035	20.994	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	112	ARG	1	0.934	0.959	20.719	-0.018	-0.018	0.000	0.000	0.000	0.000
93	A	113	VAL	0	-0.001	0.001	23.761	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	114	LEU	0	0.026	0.022	26.299	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	115	ASN	0	-0.002	-0.012	24.759	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	116	ARG	1	0.837	0.922	28.133	0.000	0.000	0.000	0.000	0.000	0.000
97	A	117	LEU	0	0.026	0.012	29.891	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	118	LYS	1	0.881	0.941	28.594	-0.016	-0.016	0.000	0.000	0.000	0.000
99	A	119	GLU	-1	-0.868	-0.910	30.778	-0.009	-0.009	0.000	0.000	0.000	0.000
100	A	120	GLN	0	-0.005	0.003	33.199	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	121	PHE	0	-0.033	-0.029	34.925	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	122	ASN	0	-0.067	-0.020	36.189	0.000	0.000	0.000	0.000	0.000	0.000
103	A	123	ALA	0	-0.010	-0.001	34.280	0.001	0.001	0.000	0.000	0.000	0.000
104	A	124	ASN	0	-0.024	-0.027	35.445	0.001	0.001	0.000	0.000	0.000	0.000
105	A	125	GLU	-1	-0.925	-0.979	34.271	0.033	0.033	0.000	0.000	0.000	0.000
106	A	126	GLU	-1	-0.839	-0.920	35.422	0.028	0.028	0.000	0.000	0.000	0.000
107	A	127	GLN	0	0.047	0.031	37.282	0.002	0.002	0.000	0.000	0.000	0.000
108	A	128	VAL	0	-0.037	-0.020	30.546	0.003	0.003	0.000	0.000	0.000	0.000
109	A	129	LEU	0	-0.020	-0.019	32.272	0.005	0.005	0.000	0.000	0.000	0.000
110	A	130	GLU	-1	-0.910	-0.937	34.141	0.038	0.038	0.000	0.000	0.000	0.000
111	A	131	TRP	0	-0.022	-0.017	29.503	0.001	0.001	0.000	0.000	0.000	0.000
112	A	132	TYR	0	-0.031	-0.028	24.986	0.007	0.007	0.000	0.000	0.000	0.000
113	A	133	HIS	0	-0.005	-0.026	31.167	0.006	0.006	0.000	0.000	0.000	0.000
114	A	134	HIS	0	-0.022	0.013	33.647	0.003	0.003	0.000	0.000	0.000	0.000
115	A	135	TRP	0	-0.001	-0.012	30.223	0.002	0.002	0.000	0.000	0.000	0.000
116	A	136	LEU	0	-0.014	-0.002	28.078	0.007	0.007	0.000	0.000	0.000	0.000
117	A	137	LYS	1	0.872	0.927	31.442	-0.056	-0.056	0.000	0.000	0.000	0.000
118	A	138	THR	0	-0.037	-0.018	33.524	0.001	0.001	0.000	0.000	0.000	0.000
119	A	139	GLY	0	0.012	-0.022	30.580	0.001	0.001	0.000	0.000	0.000	0.000
120	A	140	PHE	0	0.008	-0.018	28.243	0.009	0.009	0.000	0.000	0.000	0.000
121	A	141	ASP	-1	-0.761	-0.830	32.574	0.070	0.070	0.000	0.000	0.000	0.000
122	A	142	ALA	0	-0.028	-0.009	32.998	0.001	0.001	0.000	0.000	0.000	0.000
123	A	143	PHE	0	-0.019	-0.026	26.448	0.004	0.004	0.000	0.000	0.000	0.000
124	A	144	GLU	-1	-0.742	-0.892	31.983	0.108	0.108	0.000	0.000	0.000	0.000
125	A	145	GLU	-1	-0.960	-0.981	34.514	0.074	0.074	0.000	0.000	0.000	0.000
126	A	146	LYS	1	0.904	0.958	31.181	-0.102	-0.102	0.000	0.000	0.000	0.000
127	A	147	LEU	0	-0.053	-0.004	30.779	0.004	0.004	0.000	0.000	0.000	0.000
128	A	148	GLY	0	0.033	0.019	33.896	0.002	0.002	0.000	0.000	0.000	0.000
129	A	149	ALA	0	-0.057	-0.016	36.578	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	150	LEU	0	-0.101	-0.045	31.497	0.002	0.002	0.000	0.000	0.000	0.000
131	A	151	GLU	-1	-0.885	-0.934	35.337	0.093	0.093	0.000	0.000	0.000	0.000
132	A	152	ARG	1	0.764	0.869	32.170	-0.117	-0.117	0.000	0.000	0.000	0.000
133	A	153	ASP	-1	-0.840	-0.884	32.811	0.124	0.124	0.000	0.000	0.000	0.000
134	A	154	LYS	1	0.860	0.917	29.076	-0.170	-0.170	0.000	0.000	0.000	0.000
135	A	155	PRO	0	0.026	0.022	30.726	0.000	0.000	0.000	0.000	0.000	0.000
136	A	156	VAL	0	0.020	0.015	26.633	0.013	0.013	0.000	0.000	0.000	0.000
137	A	157	CYS	0	-0.047	-0.046	26.754	-0.016	-0.016	0.000	0.000	0.000	0.000
138	A	158	PHE	0	0.002	-0.017	28.471	-0.014	-0.014	0.000	0.000	0.000	0.000
139	A	159	GLY	0	-0.007	0.024	28.840	0.012	0.012	0.000	0.000	0.000	0.000
140	A	160	SER	0	-0.029	-0.063	29.697	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	161	GLU	-1	-0.919	-0.968	24.214	0.278	0.278	0.000	0.000	0.000	0.000
142	A	162	VAL	0	-0.020	0.008	21.331	-0.011	-0.011	0.000	0.000	0.000	0.000
143	A	163	GLY	0	0.029	0.009	21.621	0.018	0.018	0.000	0.000	0.000	0.000
144	A	164	LEU	0	-0.024	-0.025	18.026	0.005	0.005	0.000	0.000	0.000	0.000
145	A	165	ALA	0	0.012	0.003	20.751	0.000	0.000	0.000	0.000	0.000	0.000
146	A	166	ASP	-1	-0.663	-0.828	22.800	0.212	0.212	0.000	0.000	0.000	0.000
147	A	167	VAL	0	-0.029	-0.014	16.616	0.001	0.001	0.000	0.000	0.000	0.000
148	A	168	CYS	0	-0.100	-0.052	19.221	0.007	0.007	0.000	0.000	0.000	0.000
149	A	169	LEU	0	0.018	0.019	20.876	-0.017	-0.017	0.000	0.000	0.000	0.000
150	A	170	ILE	0	0.040	0.026	20.849	-0.014	-0.014	0.000	0.000	0.000	0.000
151	A	171	PRO	0	-0.025	-0.017	18.473	-0.021	-0.021	0.000	0.000	0.000	0.000
152	A	172	GLN	0	-0.007	-0.007	21.025	-0.012	-0.012	0.000	0.000	0.000	0.000
153	A	173	VAL	0	0.048	0.024	24.096	-0.018	-0.018	0.000	0.000	0.000	0.000
154	A	174	TYR	0	-0.080	-0.058	21.537	-0.015	-0.015	0.000	0.000	0.000	0.000
155	A	175	ASN	0	-0.066	-0.056	21.694	-0.011	-0.011	0.000	0.000	0.000	0.000
156	A	176	ALA	0	0.045	0.028	25.104	-0.013	-0.013	0.000	0.000	0.000	0.000
157	A	177	HIS	0	0.078	0.051	28.083	-0.016	-0.016	0.000	0.000	0.000	0.000
158	A	178	ARG	1	0.941	0.995	21.506	-0.101	-0.101	0.000	0.000	0.000	0.000
159	A	179	PHE	0	-0.085	-0.035	25.526	-0.010	-0.010	0.000	0.000	0.000	0.000
160	A	180	HIS	1	0.873	0.926	30.191	-0.064	-0.064	0.000	0.000	0.000	0.000
161	A	181	PHE	0	0.004	-0.006	31.950	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	182	ASP	-1	-0.880	-0.943	33.738	0.074	0.074	0.000	0.000	0.000	0.000
163	A	183	MET	0	0.004	0.007	30.786	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	184	ALA	0	0.011	0.015	34.933	0.003	0.003	0.000	0.000	0.000	0.000
165	A	185	SER	0	-0.050	-0.028	37.994	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	186	TYR	0	-0.072	-0.057	34.136	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	187	PRO	0	0.043	0.023	34.569	0.007	0.007	0.000	0.000	0.000	0.000
168	A	188	ILE	0	0.063	0.032	33.312	0.006	0.006	0.000	0.000	0.000	0.000
169	A	189	ILE	0	-0.005	-0.013	29.513	0.011	0.011	0.000	0.000	0.000	0.000
170	A	190	ASN	0	-0.080	-0.058	30.327	0.014	0.014	0.000	0.000	0.000	0.000
171	A	191	GLU	-1	-0.935	-0.960	31.532	0.112	0.112	0.000	0.000	0.000	0.000
172	A	192	ILE	0	-0.036	-0.016	27.003	0.009	0.009	0.000	0.000	0.000	0.000
173	A	193	ASN	0	-0.024	-0.021	26.144	0.025	0.025	0.000	0.000	0.000	0.000
174	A	194	GLU	-1	-0.921	-0.960	26.668	0.128	0.128	0.000	0.000	0.000	0.000
175	A	195	TYR	0	0.000	-0.005	26.590	0.004	0.004	0.000	0.000	0.000	0.000
176	A	196	CYS	0	-0.018	-0.003	23.255	0.014	0.014	0.000	0.000	0.000	0.000
177	A	197	LEU	0	-0.055	-0.020	22.565	0.025	0.025	0.000	0.000	0.000	0.000
178	A	198	THR	0	-0.082	-0.044	24.296	0.000	0.000	0.000	0.000	0.000	0.000
179	A	199	LEU	0	-0.036	-0.015	21.741	0.006	0.006	0.000	0.000	0.000	0.000
180	A	200	PRO	0	0.047	0.017	19.215	0.011	0.011	0.000	0.000	0.000	0.000
181	A	201	ALA	0	-0.007	0.010	16.425	0.026	0.026	0.000	0.000	0.000	0.000
182	A	202	PHE	0	0.060	0.011	16.343	0.054	0.054	0.000	0.000	0.000	0.000
183	A	203	HIS	0	-0.042	-0.029	18.204	-0.015	-0.015	0.000	0.000	0.000	0.000
184	A	204	ASP	-1	-0.866	-0.945	15.586	0.335	0.335	0.000	0.000	0.000	0.000
185	A	205	ALA	0	-0.054	-0.012	13.880	0.035	0.035	0.000	0.000	0.000	0.000
186	A	206	ALA	0	0.029	0.018	14.856	-0.011	-0.011	0.000	0.000	0.000	0.000
187	A	207	PRO	0	-0.001	-0.010	16.289	0.011	0.011	0.000	0.000	0.000	0.000
188	A	208	GLU	-1	-0.826	-0.903	17.270	0.152	0.152	0.000	0.000	0.000	0.000
189	A	209	ALA	0	0.004	0.029	16.332	-0.021	-0.021	0.000	0.000	0.000	0.000
190	A	210	ILE	0	-0.092	-0.031	12.468	0.004	0.004	0.000	0.000	0.000	0.000
191	A	211	SER	0	-0.089	-0.047	15.026	-0.045	-0.045	0.000	0.000	0.000	0.000

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