FMO DATABASE

FMODB ID: 2NN2R

Calculation Name: 3TCV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3TCV

Chain ID: A

ChEMBL ID:

UniProt ID: Q2YIN4

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	221
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2870206.706004
FMO2-HF: Nuclear repulsion	2781183.676934
FMO2-HF: Total energy	-89023.02907
FMO2-MP2: Total energy	-89287.562999

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:4:LEU)

Summations of interaction energy for fragment #1(A:4:LEU)

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.
-5.778	-0.295	1.716	-2.136	-5.064	-0.007

Interaction energy analysis for fragmet #1(A:4:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.015 / q_NPA : -0.016

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	6	ASN	0	0.009	-0.007	3.236	-2.481	-0.406	0.034	-0.871	-1.239	0.000
4	A	7	TRP	0	-0.062	-0.016	2.555	-1.596	0.318	0.559	-0.648	-1.825	-0.002
5	A	8	THR	0	-0.004	-0.006	4.482	0.104	0.177	0.000	-0.026	-0.047	0.000
6	A	9	PRO	0	-0.009	-0.008	7.852	-0.050	-0.050	0.000	0.000	0.000	0.000
7	A	10	ARG	1	0.847	0.942	7.611	0.479	0.479	0.000	0.000	0.000	0.000
8	A	11	PRO	0	0.013	0.003	11.243	0.018	0.018	0.000	0.000	0.000	0.000
9	A	12	LYS	1	0.912	0.966	14.767	0.130	0.130	0.000	0.000	0.000	0.000
10	A	13	PRO	0	0.011	0.012	17.193	0.017	0.017	0.000	0.000	0.000	0.000
11	A	14	GLU	-1	-0.847	-0.929	19.143	-0.129	-0.129	0.000	0.000	0.000	0.000
12	A	15	ARG	1	0.824	0.891	22.539	0.101	0.101	0.000	0.000	0.000	0.000
13	A	16	LYS	1	0.853	0.932	22.462	0.070	0.070	0.000	0.000	0.000	0.000
14	A	17	ILE	0	0.032	0.009	26.540	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	18	PHE	0	-0.018	-0.001	21.723	0.003	0.003	0.000	0.000	0.000	0.000
16	A	19	GLU	-1	-0.761	-0.854	26.841	-0.032	-0.032	0.000	0.000	0.000	0.000
17	A	20	GLY	0	0.021	0.019	28.521	0.002	0.002	0.000	0.000	0.000	0.000
18	A	21	ARG	1	0.865	0.933	29.562	0.015	0.015	0.000	0.000	0.000	0.000
19	A	22	TYR	0	-0.082	-0.068	31.008	0.002	0.002	0.000	0.000	0.000	0.000
20	A	23	VAL	0	-0.009	0.000	29.281	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	24	ARG	1	0.829	0.899	30.669	0.038	0.038	0.000	0.000	0.000	0.000
22	A	25	LEU	0	-0.036	-0.005	25.430	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	26	GLU	-1	-0.753	-0.844	29.123	-0.042	-0.042	0.000	0.000	0.000	0.000
24	A	27	PRO	0	0.002	0.006	27.830	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	28	LEU	0	-0.033	-0.008	29.728	0.006	0.006	0.000	0.000	0.000	0.000
26	A	29	ASN	0	0.013	-0.004	32.139	0.001	0.001	0.000	0.000	0.000	0.000
27	A	30	ALA	0	0.077	0.039	35.371	0.003	0.003	0.000	0.000	0.000	0.000
28	A	31	GLN	0	-0.012	-0.010	38.336	0.003	0.003	0.000	0.000	0.000	0.000
29	A	32	LYS	1	0.836	0.900	36.087	0.044	0.044	0.000	0.000	0.000	0.000
30	A	33	HIS	0	0.019	-0.020	33.721	0.000	0.000	0.000	0.000	0.000	0.000
31	A	34	GLY	0	0.046	0.031	38.427	0.000	0.000	0.000	0.000	0.000	0.000
32	A	35	ASP	-1	-0.868	-0.925	40.332	-0.039	-0.039	0.000	0.000	0.000	0.000
33	A	36	GLU	-1	-0.833	-0.925	40.471	-0.035	-0.035	0.000	0.000	0.000	0.000
34	A	37	LEU	0	-0.026	-0.013	35.115	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	38	PHE	0	0.026	0.015	39.025	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	39	ALA	0	0.021	0.030	41.615	0.000	0.000	0.000	0.000	0.000	0.000
37	A	40	ALA	0	0.004	0.009	38.932	0.000	0.000	0.000	0.000	0.000	0.000
38	A	41	SER	0	-0.093	-0.053	38.204	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	42	SER	0	-0.038	-0.027	39.948	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	43	VAL	0	-0.016	-0.002	41.284	0.002	0.002	0.000	0.000	0.000	0.000
41	A	44	GLU	-1	-0.913	-0.964	44.168	-0.033	-0.033	0.000	0.000	0.000	0.000
42	A	45	ASP	-1	-0.808	-0.870	41.539	-0.042	-0.042	0.000	0.000	0.000	0.000
43	A	46	ALA	0	-0.006	-0.003	40.526	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	47	GLU	-1	-0.849	-0.945	39.848	-0.052	-0.052	0.000	0.000	0.000	0.000
45	A	48	GLN	0	0.001	0.002	39.851	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	49	ARG	1	0.717	0.841	36.717	0.042	0.042	0.000	0.000	0.000	0.000
47	A	50	PHE	0	0.027	-0.001	35.306	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	51	THR	0	-0.059	-0.019	35.841	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	52	TRP	0	-0.049	-0.039	31.559	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	53	LEU	0	-0.050	0.001	30.517	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	54	PHE	0	0.033	-0.004	26.581	0.003	0.003	0.000	0.000	0.000	0.000
52	A	55	GLU	-1	-0.791	-0.866	31.644	-0.084	-0.084	0.000	0.000	0.000	0.000
53	A	56	THR	0	0.025	0.006	35.094	0.000	0.000	0.000	0.000	0.000	0.000
54	A	57	PRO	0	-0.007	0.011	38.645	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	58	PRO	0	-0.047	-0.011	39.488	0.001	0.001	0.000	0.000	0.000	0.000
56	A	59	ALA	0	0.062	0.029	42.310	0.002	0.002	0.000	0.000	0.000	0.000
57	A	60	THR	0	-0.032	-0.060	45.737	0.002	0.002	0.000	0.000	0.000	0.000
58	A	61	ARG	1	0.804	0.866	42.455	0.043	0.043	0.000	0.000	0.000	0.000
59	A	62	ALA	0	0.012	-0.001	44.329	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	63	GLU	-1	-0.852	-0.902	44.274	-0.045	-0.045	0.000	0.000	0.000	0.000
61	A	64	PHE	0	-0.005	-0.004	37.075	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	65	GLU	-1	-0.803	-0.882	39.673	-0.053	-0.053	0.000	0.000	0.000	0.000
63	A	66	PRO	0	-0.001	0.001	39.471	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	67	TRP	0	-0.046	-0.019	31.601	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	68	LEU	0	0.012	0.030	34.884	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	69	ASP	-1	-0.818	-0.874	35.337	-0.067	-0.067	0.000	0.000	0.000	0.000
67	A	70	LYS	1	0.962	0.974	31.176	0.091	0.091	0.000	0.000	0.000	0.000
68	A	71	ALA	0	-0.015	-0.008	30.852	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	72	SER	0	-0.026	-0.043	30.490	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	73	LYS	1	0.787	0.874	31.536	0.064	0.064	0.000	0.000	0.000	0.000
71	A	74	SER	0	-0.064	-0.020	26.788	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	75	ASP	-1	-0.848	-0.923	24.125	-0.121	-0.121	0.000	0.000	0.000	0.000
73	A	76	ASP	-1	-0.829	-0.888	20.205	-0.205	-0.205	0.000	0.000	0.000	0.000
74	A	77	PRO	0	-0.001	-0.019	23.388	0.003	0.003	0.000	0.000	0.000	0.000
75	A	78	LEU	0	-0.024	0.021	22.524	0.010	0.010	0.000	0.000	0.000	0.000
76	A	79	PHE	0	0.029	-0.002	24.876	0.000	0.000	0.000	0.000	0.000	0.000
77	A	80	PHE	0	-0.045	-0.023	23.860	0.006	0.006	0.000	0.000	0.000	0.000
78	A	81	ALA	0	0.015	0.014	28.792	0.000	0.000	0.000	0.000	0.000	0.000
79	A	82	VAL	0	-0.027	-0.019	29.432	0.000	0.000	0.000	0.000	0.000	0.000
80	A	83	ILE	0	-0.007	-0.009	31.942	0.002	0.002	0.000	0.000	0.000	0.000
81	A	84	ASP	-1	-0.763	-0.863	34.076	-0.032	-0.032	0.000	0.000	0.000	0.000
82	A	85	LYS	1	0.777	0.868	33.420	0.027	0.027	0.000	0.000	0.000	0.000
83	A	86	ALA	0	-0.059	-0.014	37.102	0.002	0.002	0.000	0.000	0.000	0.000
84	A	87	SER	0	-0.019	-0.047	39.951	0.001	0.001	0.000	0.000	0.000	0.000
85	A	88	GLY	0	-0.005	-0.002	39.622	0.001	0.001	0.000	0.000	0.000	0.000
86	A	89	LYS	1	0.855	0.936	40.033	0.028	0.028	0.000	0.000	0.000	0.000
87	A	90	VAL	0	-0.023	-0.018	35.564	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	91	ALA	0	0.005	0.000	35.563	0.001	0.001	0.000	0.000	0.000	0.000
89	A	92	GLY	0	0.006	-0.013	33.834	0.000	0.000	0.000	0.000	0.000	0.000
90	A	93	ARG	1	0.778	0.894	30.420	0.080	0.080	0.000	0.000	0.000	0.000
91	A	94	GLN	0	-0.004	-0.004	24.899	0.005	0.005	0.000	0.000	0.000	0.000
92	A	95	ALA	0	0.023	0.006	24.835	0.003	0.003	0.000	0.000	0.000	0.000
93	A	96	LEU	0	-0.009	0.014	18.635	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	97	MET	0	-0.043	-0.013	19.762	0.015	0.015	0.000	0.000	0.000	0.000
95	A	98	ARG	1	0.775	0.855	16.243	0.219	0.219	0.000	0.000	0.000	0.000
96	A	99	ILE	0	-0.026	-0.014	16.008	-0.028	-0.028	0.000	0.000	0.000	0.000
97	A	100	ASP	-1	-0.787	-0.873	11.601	-0.551	-0.551	0.000	0.000	0.000	0.000
98	A	101	PRO	0	0.036	0.001	11.434	-0.067	-0.067	0.000	0.000	0.000	0.000
99	A	102	ALA	0	-0.036	-0.001	10.526	-0.069	-0.069	0.000	0.000	0.000	0.000
100	A	103	ASN	0	-0.055	-0.050	6.918	-0.362	-0.362	0.000	0.000	0.000	0.000
101	A	104	GLY	0	0.006	0.016	6.930	-0.081	-0.081	0.000	0.000	0.000	0.000
102	A	105	VAL	0	-0.002	-0.006	8.963	0.024	0.024	0.000	0.000	0.000	0.000
103	A	106	ILE	0	-0.002	0.002	11.074	0.027	0.027	0.000	0.000	0.000	0.000
104	A	107	GLU	-1	-0.777	-0.876	14.776	-0.172	-0.172	0.000	0.000	0.000	0.000
105	A	108	ILE	0	-0.059	-0.014	17.793	0.011	0.011	0.000	0.000	0.000	0.000
106	A	109	GLY	0	0.069	0.016	20.833	0.002	0.002	0.000	0.000	0.000	0.000
107	A	110	SER	0	-0.023	-0.031	23.755	0.009	0.009	0.000	0.000	0.000	0.000
108	A	111	ILE	0	-0.007	0.011	24.511	0.005	0.005	0.000	0.000	0.000	0.000
109	A	112	TYR	0	-0.052	-0.036	28.502	0.002	0.002	0.000	0.000	0.000	0.000
110	A	113	TRP	0	-0.027	-0.024	26.409	0.003	0.003	0.000	0.000	0.000	0.000
111	A	114	GLY	0	0.093	0.042	33.433	0.001	0.001	0.000	0.000	0.000	0.000
112	A	115	PRO	0	0.016	-0.009	36.835	0.000	0.000	0.000	0.000	0.000	0.000
113	A	116	LEU	0	-0.006	0.008	38.520	0.002	0.002	0.000	0.000	0.000	0.000
114	A	117	ILE	0	0.022	0.008	32.379	0.001	0.001	0.000	0.000	0.000	0.000
115	A	118	SER	0	-0.045	0.000	33.814	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	119	ARG	1	0.917	0.936	31.730	0.055	0.055	0.000	0.000	0.000	0.000
117	A	120	ARG	1	0.921	0.971	34.182	0.030	0.030	0.000	0.000	0.000	0.000
118	A	121	PRO	0	0.023	0.001	31.798	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	122	ALA	0	0.072	0.037	30.589	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	123	ALA	0	0.032	0.027	30.184	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	124	THR	0	-0.002	0.000	26.135	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	125	GLU	-1	-0.751	-0.873	25.766	-0.037	-0.037	0.000	0.000	0.000	0.000
123	A	126	ALA	0	0.010	0.014	25.869	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	127	GLN	0	0.053	0.020	20.147	-0.016	-0.016	0.000	0.000	0.000	0.000
125	A	128	PHE	0	0.001	-0.001	21.217	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	129	LEU	0	-0.033	-0.015	21.227	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	130	PHE	0	0.024	0.010	20.414	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	131	MET	0	-0.026	0.028	16.597	-0.015	-0.015	0.000	0.000	0.000	0.000
129	A	132	GLN	0	0.039	0.007	16.521	0.001	0.001	0.000	0.000	0.000	0.000
130	A	133	TYR	0	-0.003	0.005	17.056	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	134	VAL	0	0.042	0.014	13.382	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	135	PHE	0	0.004	-0.001	10.531	-0.028	-0.028	0.000	0.000	0.000	0.000
133	A	136	ASP	-1	-0.806	-0.877	12.377	-0.023	-0.023	0.000	0.000	0.000	0.000
134	A	137	VAL	0	-0.081	-0.033	14.955	0.018	0.018	0.000	0.000	0.000	0.000
135	A	138	LEU	0	-0.030	-0.006	13.794	0.001	0.001	0.000	0.000	0.000	0.000
136	A	139	GLY	0	0.003	0.013	10.153	-0.044	-0.044	0.000	0.000	0.000	0.000
137	A	140	TYR	0	-0.081	-0.059	8.306	-0.116	-0.116	0.000	0.000	0.000	0.000
138	A	141	ARG	1	0.947	0.965	2.788	-0.584	0.837	1.123	-0.591	-1.953	-0.005
139	A	142	ARG	1	0.709	0.823	7.689	0.364	0.364	0.000	0.000	0.000	0.000
140	A	143	TYR	0	0.007	-0.013	10.200	0.002	0.002	0.000	0.000	0.000	0.000
141	A	144	GLU	-1	-0.745	-0.868	13.983	-0.277	-0.277	0.000	0.000	0.000	0.000
142	A	145	TRP	0	0.004	-0.008	16.246	0.020	0.020	0.000	0.000	0.000	0.000
143	A	146	GLU	-1	-0.851	-0.905	19.777	-0.155	-0.155	0.000	0.000	0.000	0.000
144	A	147	CYS	0	-0.043	-0.019	21.941	0.009	0.009	0.000	0.000	0.000	0.000
145	A	148	HIS	0	0.054	0.030	25.634	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	149	ASN	0	0.071	0.025	27.631	0.001	0.001	0.000	0.000	0.000	0.000
147	A	150	GLU	-1	-0.860	-0.935	28.532	-0.066	-0.066	0.000	0.000	0.000	0.000
148	A	151	ASN	0	-0.005	0.012	29.371	0.009	0.009	0.000	0.000	0.000	0.000
149	A	152	GLY	0	0.026	0.002	29.644	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	153	PRO	0	-0.037	-0.036	30.331	0.000	0.000	0.000	0.000	0.000	0.000
151	A	154	SER	0	0.024	0.024	26.855	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	155	ARG	1	0.966	0.989	25.093	0.088	0.088	0.000	0.000	0.000	0.000
153	A	156	ARG	1	0.972	0.981	25.657	0.055	0.055	0.000	0.000	0.000	0.000
154	A	157	ALA	0	-0.040	-0.010	27.090	0.003	0.003	0.000	0.000	0.000	0.000
155	A	158	ALA	0	0.046	0.030	21.857	0.001	0.001	0.000	0.000	0.000	0.000
156	A	159	GLU	-1	-0.833	-0.923	22.212	-0.082	-0.082	0.000	0.000	0.000	0.000
157	A	160	ARG	1	0.818	0.928	23.367	0.051	0.051	0.000	0.000	0.000	0.000
158	A	161	PHE	0	-0.055	-0.034	22.053	0.008	0.008	0.000	0.000	0.000	0.000
159	A	162	GLY	0	0.042	0.022	19.779	0.001	0.001	0.000	0.000	0.000	0.000
160	A	163	PHE	0	-0.033	-0.002	17.331	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	164	ARG	1	0.875	0.929	14.313	0.123	0.123	0.000	0.000	0.000	0.000
162	A	165	PHE	0	0.002	-0.009	17.289	-0.015	-0.015	0.000	0.000	0.000	0.000
163	A	166	GLU	-1	-0.781	-0.836	13.335	-0.260	-0.260	0.000	0.000	0.000	0.000
164	A	167	GLY	0	0.005	0.006	17.697	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	168	ILE	0	-0.045	-0.032	20.678	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	169	PHE	0	-0.010	0.013	17.974	0.003	0.003	0.000	0.000	0.000	0.000
167	A	170	ARG	1	0.963	0.969	23.787	0.110	0.110	0.000	0.000	0.000	0.000
168	A	171	GLN	0	-0.026	-0.025	27.418	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	172	HIS	0	-0.046	-0.004	22.667	-0.009	-0.009	0.000	0.000	0.000	0.000
170	A	173	MET	0	-0.006	-0.009	26.787	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	174	VAL	0	0.022	0.019	29.413	0.005	0.005	0.000	0.000	0.000	0.000
172	A	175	VAL	0	0.010	-0.005	30.675	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	176	LYS	1	0.822	0.906	33.834	0.073	0.073	0.000	0.000	0.000	0.000
174	A	177	GLY	0	0.023	0.015	37.429	0.003	0.003	0.000	0.000	0.000	0.000
175	A	178	ARG	1	0.863	0.945	35.732	0.069	0.069	0.000	0.000	0.000	0.000
176	A	179	ASN	0	0.024	-0.010	31.752	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	180	ARG	1	0.824	0.879	24.900	0.124	0.124	0.000	0.000	0.000	0.000
178	A	181	ASP	-1	-0.783	-0.870	27.880	-0.101	-0.101	0.000	0.000	0.000	0.000
179	A	182	THR	0	-0.049	-0.010	22.544	0.007	0.007	0.000	0.000	0.000	0.000
180	A	183	ALA	0	-0.023	-0.002	23.268	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	184	TRP	0	0.015	0.014	17.859	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	185	PHE	0	-0.047	-0.042	17.934	0.011	0.011	0.000	0.000	0.000	0.000
183	A	186	SER	0	-0.055	-0.043	13.016	-0.013	-0.013	0.000	0.000	0.000	0.000
184	A	187	VAL	0	0.023	0.030	13.492	0.024	0.024	0.000	0.000	0.000	0.000
185	A	188	LEU	0	0.011	-0.004	8.265	-0.042	-0.042	0.000	0.000	0.000	0.000
186	A	189	ASP	-1	-0.807	-0.909	5.460	-0.376	-0.376	0.000	0.000	0.000	0.000
187	A	190	SER	0	-0.074	-0.052	7.673	0.081	0.081	0.000	0.000	0.000	0.000
188	A	191	GLU	-1	-0.843	-0.919	9.272	-0.113	-0.113	0.000	0.000	0.000	0.000
189	A	192	TRP	0	-0.018	-0.021	12.054	0.017	0.017	0.000	0.000	0.000	0.000
190	A	193	PRO	0	0.015	0.012	12.209	0.011	0.011	0.000	0.000	0.000	0.000
191	A	194	ALA	0	0.022	0.014	15.283	0.007	0.007	0.000	0.000	0.000	0.000
192	A	195	LEU	0	0.007	0.009	16.762	0.002	0.002	0.000	0.000	0.000	0.000
193	A	196	LYS	1	0.807	0.894	17.690	0.016	0.016	0.000	0.000	0.000	0.000
194	A	197	GLN	0	0.001	-0.012	18.652	0.004	0.004	0.000	0.000	0.000	0.000
195	A	198	ALA	0	0.003	0.016	21.522	0.001	0.001	0.000	0.000	0.000	0.000
196	A	199	TYR	0	-0.017	-0.032	21.005	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	200	GLN	0	-0.046	-0.025	22.683	0.003	0.003	0.000	0.000	0.000	0.000
198	A	201	ALA	0	0.007	0.009	25.618	0.002	0.002	0.000	0.000	0.000	0.000
199	A	202	TRP	0	-0.038	-0.017	27.172	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	203	LEU	0	0.003	-0.012	26.178	0.000	0.000	0.000	0.000	0.000	0.000
201	A	204	ALA	0	0.007	0.027	29.762	0.000	0.000	0.000	0.000	0.000	0.000
202	A	205	PRO	0	0.039	0.014	31.678	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	206	GLU	-1	-0.840	-0.927	34.503	0.000	0.000	0.000	0.000	0.000	0.000
204	A	207	ASN	0	-0.035	-0.014	32.052	0.003	0.003	0.000	0.000	0.000	0.000
205	A	208	PHE	0	-0.016	-0.003	32.411	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	209	ASP	-1	-0.838	-0.918	37.597	-0.010	-0.010	0.000	0.000	0.000	0.000
207	A	210	SER	0	0.011	-0.006	41.259	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	211	ALA	0	-0.024	-0.001	43.915	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	212	GLY	0	-0.010	0.002	40.251	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	213	GLN	0	-0.004	-0.010	38.839	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	214	GLN	0	0.005	0.005	33.043	0.000	0.000	0.000	0.000	0.000	0.000
212	A	215	LYS	1	0.812	0.902	35.811	0.006	0.006	0.000	0.000	0.000	0.000
213	A	216	LYS	1	0.944	0.991	30.641	0.005	0.005	0.000	0.000	0.000	0.000
214	A	217	THR	0	-0.052	-0.056	30.891	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	218	LEU	0	-0.021	-0.015	24.294	0.002	0.002	0.000	0.000	0.000	0.000
216	A	219	GLN	0	0.027	-0.010	25.930	0.002	0.002	0.000	0.000	0.000	0.000
217	A	220	GLU	-1	-0.747	-0.851	26.593	-0.013	-0.013	0.000	0.000	0.000	0.000
218	A	221	PHE	0	-0.065	-0.038	26.106	0.004	0.004	0.000	0.000	0.000	0.000
219	A	222	ARG	1	0.817	0.883	21.768	0.058	0.058	0.000	0.000	0.000	0.000
220	A	223	ASP	-1	-0.945	-0.943	22.712	-0.022	-0.022	0.000	0.000	0.000	0.000
221	A	224	LEU	0	-0.074	-0.019	22.986	0.007	0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:LEU)