FMO DATABASE

FMODB ID: 6YY6Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2874744.902974
FMO2-HF: Nuclear repulsion	2785721.592065
FMO2-HF: Total energy	-89023.310909
FMO2-MP2: Total energy	-89287.79729

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.
-5.003	-0.133	1.313	-1.804	-4.378	-0.006

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 : 0.022 / 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	A	6	ASN	0	0.014	0.008	3.579	-2.051	-0.302	0.004	-0.772	-0.980	0.000
4	A	7	TRP	0	-0.037	-0.014	2.721	-1.400	0.224	0.243	-0.481	-1.386	-0.002
5	A	8	THR	0	-0.005	-0.009	4.734	0.231	0.285	-0.001	-0.013	-0.040	0.000
6	A	9	PRO	0	0.006	0.000	8.010	-0.036	-0.036	0.000	0.000	0.000	0.000
7	A	10	ARG	1	0.805	0.924	7.858	0.541	0.541	0.000	0.000	0.000	0.000
8	A	11	PRO	0	0.015	0.006	11.564	0.020	0.020	0.000	0.000	0.000	0.000
9	A	12	LYS	1	0.849	0.929	14.804	0.129	0.129	0.000	0.000	0.000	0.000
10	A	13	PRO	0	0.019	0.017	16.972	0.014	0.014	0.000	0.000	0.000	0.000
11	A	14	GLU	-1	-0.815	-0.922	19.052	-0.141	-0.141	0.000	0.000	0.000	0.000
12	A	15	ARG	1	0.822	0.878	22.526	0.110	0.110	0.000	0.000	0.000	0.000
13	A	16	LYS	1	0.829	0.924	22.306	0.086	0.086	0.000	0.000	0.000	0.000
14	A	17	ILE	0	0.016	0.002	26.295	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	18	PHE	0	-0.008	0.003	21.585	0.001	0.001	0.000	0.000	0.000	0.000
16	A	19	GLU	-1	-0.762	-0.860	26.898	-0.038	-0.038	0.000	0.000	0.000	0.000
17	A	20	GLY	0	0.037	0.027	28.079	0.000	0.000	0.000	0.000	0.000	0.000
18	A	21	ARG	1	0.842	0.920	29.506	0.022	0.022	0.000	0.000	0.000	0.000
19	A	22	TYR	0	-0.070	-0.065	30.976	0.003	0.003	0.000	0.000	0.000	0.000
20	A	23	VAL	0	-0.025	-0.009	28.964	0.000	0.000	0.000	0.000	0.000	0.000
21	A	24	ARG	1	0.819	0.888	30.388	0.046	0.046	0.000	0.000	0.000	0.000
22	A	25	LEU	0	-0.028	0.002	25.266	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	26	GLU	-1	-0.748	-0.839	28.886	-0.049	-0.049	0.000	0.000	0.000	0.000
24	A	27	PRO	0	-0.005	0.001	27.313	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	28	LEU	0	-0.033	-0.005	29.296	0.006	0.006	0.000	0.000	0.000	0.000
26	A	29	ASN	0	0.012	-0.007	31.761	0.001	0.001	0.000	0.000	0.000	0.000
27	A	30	ALA	0	0.056	0.026	35.071	0.003	0.003	0.000	0.000	0.000	0.000
28	A	31	GLN	0	-0.004	-0.004	38.161	0.003	0.003	0.000	0.000	0.000	0.000
29	A	32	LYS	1	0.835	0.904	35.766	0.050	0.050	0.000	0.000	0.000	0.000
30	A	33	HIS	0	0.019	-0.022	33.349	0.000	0.000	0.000	0.000	0.000	0.000
31	A	34	GLY	0	0.033	0.014	38.045	0.000	0.000	0.000	0.000	0.000	0.000
32	A	35	ASP	-1	-0.843	-0.919	39.872	-0.044	-0.044	0.000	0.000	0.000	0.000
33	A	36	GLU	-1	-0.831	-0.918	40.247	-0.040	-0.040	0.000	0.000	0.000	0.000
34	A	37	LEU	0	-0.006	-0.003	34.748	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	38	PHE	0	0.026	0.022	38.666	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	39	ALA	0	0.023	0.032	41.432	0.000	0.000	0.000	0.000	0.000	0.000
37	A	40	ALA	0	-0.006	-0.004	38.347	0.000	0.000	0.000	0.000	0.000	0.000
38	A	41	SER	0	-0.089	-0.045	37.873	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	42	SER	0	-0.031	-0.039	39.633	0.000	0.000	0.000	0.000	0.000	0.000
40	A	43	VAL	0	-0.021	-0.004	40.932	0.002	0.002	0.000	0.000	0.000	0.000
41	A	44	GLU	-1	-0.922	-0.965	43.983	-0.036	-0.036	0.000	0.000	0.000	0.000
42	A	45	ASP	-1	-0.796	-0.861	41.117	-0.046	-0.046	0.000	0.000	0.000	0.000
43	A	46	ALA	0	0.002	0.002	40.130	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	47	GLU	-1	-0.851	-0.941	39.361	-0.056	-0.056	0.000	0.000	0.000	0.000
45	A	48	GLN	0	-0.010	-0.005	39.201	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	49	ARG	1	0.708	0.821	36.127	0.047	0.047	0.000	0.000	0.000	0.000
47	A	50	PHE	0	0.049	0.010	34.781	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	51	THR	0	-0.076	-0.033	35.261	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	52	TRP	0	-0.062	-0.054	31.166	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	53	LEU	0	-0.040	0.013	30.065	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	54	PHE	0	0.022	-0.001	26.220	0.003	0.003	0.000	0.000	0.000	0.000
52	A	55	GLU	-1	-0.776	-0.866	31.586	-0.088	-0.088	0.000	0.000	0.000	0.000
53	A	56	THR	0	0.012	0.006	34.971	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	57	PRO	0	0.016	0.017	38.437	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	58	PRO	0	-0.074	-0.024	39.565	0.001	0.001	0.000	0.000	0.000	0.000
56	A	59	ALA	0	0.050	0.023	42.385	0.002	0.002	0.000	0.000	0.000	0.000
57	A	60	THR	0	-0.058	-0.062	45.985	0.002	0.002	0.000	0.000	0.000	0.000
58	A	61	ARG	1	0.796	0.865	42.568	0.046	0.046	0.000	0.000	0.000	0.000
59	A	62	ALA	0	0.007	0.005	44.381	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	63	GLU	-1	-0.825	-0.896	43.667	-0.049	-0.049	0.000	0.000	0.000	0.000
61	A	64	PHE	0	0.020	0.007	36.695	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	65	GLU	-1	-0.801	-0.888	39.310	-0.057	-0.057	0.000	0.000	0.000	0.000
63	A	66	PRO	0	-0.011	-0.014	39.213	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	67	TRP	0	-0.060	-0.022	31.538	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	68	LEU	0	0.002	0.031	34.776	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	69	ASP	-1	-0.805	-0.874	35.238	-0.071	-0.071	0.000	0.000	0.000	0.000
67	A	70	LYS	1	0.977	0.983	31.021	0.094	0.094	0.000	0.000	0.000	0.000
68	A	71	ALA	0	-0.006	-0.006	30.752	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	72	SER	0	-0.010	-0.034	30.362	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	73	LYS	1	0.779	0.878	31.165	0.068	0.068	0.000	0.000	0.000	0.000
71	A	74	SER	0	-0.062	-0.025	26.657	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	75	ASP	-1	-0.809	-0.903	23.875	-0.135	-0.135	0.000	0.000	0.000	0.000
73	A	76	ASP	-1	-0.804	-0.882	19.917	-0.219	-0.219	0.000	0.000	0.000	0.000
74	A	77	PRO	0	0.005	-0.015	23.170	0.005	0.005	0.000	0.000	0.000	0.000
75	A	78	LEU	0	-0.047	0.019	22.308	0.012	0.012	0.000	0.000	0.000	0.000
76	A	79	PHE	0	0.030	-0.003	24.599	0.000	0.000	0.000	0.000	0.000	0.000
77	A	80	PHE	0	-0.045	-0.025	23.540	0.005	0.005	0.000	0.000	0.000	0.000
78	A	81	ALA	0	0.015	0.018	28.472	0.000	0.000	0.000	0.000	0.000	0.000
79	A	82	VAL	0	-0.038	-0.029	29.241	0.000	0.000	0.000	0.000	0.000	0.000
80	A	83	ILE	0	-0.006	-0.008	31.718	0.003	0.003	0.000	0.000	0.000	0.000
81	A	84	ASP	-1	-0.752	-0.857	33.756	-0.037	-0.037	0.000	0.000	0.000	0.000
82	A	85	LYS	1	0.779	0.865	33.338	0.034	0.034	0.000	0.000	0.000	0.000
83	A	86	ALA	0	-0.055	-0.014	36.969	0.003	0.003	0.000	0.000	0.000	0.000
84	A	87	SER	0	-0.032	-0.046	39.743	0.001	0.001	0.000	0.000	0.000	0.000
85	A	88	GLY	0	0.008	0.017	39.218	0.001	0.001	0.000	0.000	0.000	0.000
86	A	89	LYS	1	0.844	0.914	38.998	0.034	0.034	0.000	0.000	0.000	0.000
87	A	90	VAL	0	-0.028	-0.016	35.189	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	91	ALA	0	0.018	0.012	35.596	0.001	0.001	0.000	0.000	0.000	0.000
89	A	92	GLY	0	0.005	-0.017	33.297	0.000	0.000	0.000	0.000	0.000	0.000
90	A	93	ARG	1	0.777	0.899	30.380	0.086	0.086	0.000	0.000	0.000	0.000
91	A	94	GLN	0	0.011	-0.001	24.712	0.006	0.006	0.000	0.000	0.000	0.000
92	A	95	ALA	0	0.016	0.008	24.575	0.004	0.004	0.000	0.000	0.000	0.000
93	A	96	LEU	0	-0.006	0.014	18.365	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	97	MET	0	-0.057	-0.011	19.648	0.014	0.014	0.000	0.000	0.000	0.000
95	A	98	ARG	1	0.773	0.843	16.085	0.231	0.231	0.000	0.000	0.000	0.000
96	A	99	ILE	0	-0.025	-0.008	15.733	-0.031	-0.031	0.000	0.000	0.000	0.000
97	A	100	ASP	-1	-0.769	-0.863	11.355	-0.571	-0.571	0.000	0.000	0.000	0.000
98	A	101	PRO	0	0.020	-0.001	11.274	-0.068	-0.068	0.000	0.000	0.000	0.000
99	A	102	ALA	0	-0.029	0.000	10.385	-0.064	-0.064	0.000	0.000	0.000	0.000
100	A	103	ASN	0	-0.055	-0.050	6.661	-0.342	-0.342	0.000	0.000	0.000	0.000
101	A	104	GLY	0	-0.016	0.008	6.467	-0.135	-0.135	0.000	0.000	0.000	0.000
102	A	105	VAL	0	0.002	-0.007	8.801	0.023	0.023	0.000	0.000	0.000	0.000
103	A	106	ILE	0	-0.007	0.009	10.887	0.033	0.033	0.000	0.000	0.000	0.000
104	A	107	GLU	-1	-0.779	-0.882	14.601	-0.185	-0.185	0.000	0.000	0.000	0.000
105	A	108	ILE	0	-0.050	-0.013	17.703	0.011	0.011	0.000	0.000	0.000	0.000
106	A	109	GLY	0	0.076	0.013	20.852	0.003	0.003	0.000	0.000	0.000	0.000
107	A	110	SER	0	-0.028	-0.032	23.591	0.009	0.009	0.000	0.000	0.000	0.000
108	A	111	ILE	0	-0.017	0.011	24.152	0.007	0.007	0.000	0.000	0.000	0.000
109	A	112	TYR	0	-0.049	-0.039	28.264	0.002	0.002	0.000	0.000	0.000	0.000
110	A	113	TRP	0	-0.022	-0.023	26.262	0.003	0.003	0.000	0.000	0.000	0.000
111	A	114	GLY	0	0.107	0.059	33.354	0.001	0.001	0.000	0.000	0.000	0.000
112	A	115	PRO	0	0.024	-0.006	36.702	0.000	0.000	0.000	0.000	0.000	0.000
113	A	116	LEU	0	-0.005	0.009	38.294	0.001	0.001	0.000	0.000	0.000	0.000
114	A	117	ILE	0	0.005	0.004	32.243	0.001	0.001	0.000	0.000	0.000	0.000
115	A	118	SER	0	-0.038	-0.003	33.511	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	119	ARG	1	0.903	0.940	31.250	0.062	0.062	0.000	0.000	0.000	0.000
117	A	120	ARG	1	0.901	0.956	33.872	0.035	0.035	0.000	0.000	0.000	0.000
118	A	121	PRO	0	0.026	0.002	31.360	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	122	ALA	0	0.069	0.034	30.093	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	123	ALA	0	0.046	0.031	29.724	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	124	THR	0	-0.001	0.001	25.805	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	125	GLU	-1	-0.764	-0.876	25.346	-0.046	-0.046	0.000	0.000	0.000	0.000
123	A	126	ALA	0	0.004	0.008	25.509	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	127	GLN	0	0.046	0.018	19.569	-0.018	-0.018	0.000	0.000	0.000	0.000
125	A	128	PHE	0	-0.022	-0.006	21.224	-0.009	-0.009	0.000	0.000	0.000	0.000
126	A	129	LEU	0	-0.027	-0.020	20.919	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	130	PHE	0	0.037	0.022	20.224	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	131	MET	0	-0.007	0.033	16.127	-0.017	-0.017	0.000	0.000	0.000	0.000
129	A	132	GLN	0	0.032	0.010	16.177	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	133	TYR	0	-0.003	0.003	17.019	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	134	VAL	0	0.050	0.013	13.119	-0.010	-0.010	0.000	0.000	0.000	0.000
132	A	135	PHE	0	-0.003	0.000	9.919	-0.032	-0.032	0.000	0.000	0.000	0.000
133	A	136	ASP	-1	-0.806	-0.881	12.386	-0.057	-0.057	0.000	0.000	0.000	0.000
134	A	137	VAL	0	-0.076	-0.029	14.932	0.023	0.023	0.000	0.000	0.000	0.000
135	A	138	LEU	0	-0.022	0.006	13.783	0.001	0.001	0.000	0.000	0.000	0.000
136	A	139	GLY	0	0.004	0.017	10.081	-0.037	-0.037	0.000	0.000	0.000	0.000
137	A	140	TYR	0	-0.062	-0.061	8.321	-0.127	-0.127	0.000	0.000	0.000	0.000
138	A	141	ARG	1	0.822	0.885	2.857	-0.136	1.187	1.068	-0.529	-1.862	-0.004
139	A	142	ARG	1	0.729	0.826	7.552	0.370	0.370	0.000	0.000	0.000	0.000
140	A	143	TYR	0	0.005	-0.018	9.930	0.012	0.012	0.000	0.000	0.000	0.000
141	A	144	GLU	-1	-0.750	-0.870	13.699	-0.294	-0.294	0.000	0.000	0.000	0.000
142	A	145	TRP	0	0.008	-0.006	16.046	0.021	0.021	0.000	0.000	0.000	0.000
143	A	146	GLU	-1	-0.836	-0.887	19.613	-0.153	-0.153	0.000	0.000	0.000	0.000
144	A	147	CYS	0	-0.027	-0.015	21.765	0.010	0.010	0.000	0.000	0.000	0.000
145	A	148	HIS	0	0.084	0.041	25.469	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	149	ASN	0	0.046	0.019	26.947	0.000	0.000	0.000	0.000	0.000	0.000
147	A	150	GLU	-1	-0.788	-0.876	28.081	-0.068	-0.068	0.000	0.000	0.000	0.000
148	A	151	ASN	0	0.018	0.023	29.062	0.010	0.010	0.000	0.000	0.000	0.000
149	A	152	GLY	0	0.018	-0.003	29.349	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	153	PRO	0	-0.039	-0.037	30.090	0.000	0.000	0.000	0.000	0.000	0.000
151	A	154	SER	0	0.001	0.017	26.642	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	155	ARG	1	0.864	0.932	24.147	0.096	0.096	0.000	0.000	0.000	0.000
153	A	156	ARG	1	0.999	0.997	25.351	0.059	0.059	0.000	0.000	0.000	0.000
154	A	157	ALA	0	-0.052	-0.008	27.028	0.003	0.003	0.000	0.000	0.000	0.000
155	A	158	ALA	0	0.057	0.032	21.654	0.001	0.001	0.000	0.000	0.000	0.000
156	A	159	GLU	-1	-0.781	-0.899	22.136	-0.090	-0.090	0.000	0.000	0.000	0.000
157	A	160	ARG	1	0.817	0.933	23.575	0.060	0.060	0.000	0.000	0.000	0.000
158	A	161	PHE	0	-0.050	-0.030	21.912	0.007	0.007	0.000	0.000	0.000	0.000
159	A	162	GLY	0	0.043	0.026	19.375	0.001	0.001	0.000	0.000	0.000	0.000
160	A	163	PHE	0	-0.055	-0.008	16.993	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	164	ARG	1	0.900	0.944	13.891	0.148	0.148	0.000	0.000	0.000	0.000
162	A	165	PHE	0	0.020	-0.012	17.020	-0.015	-0.015	0.000	0.000	0.000	0.000
163	A	166	GLU	-1	-0.784	-0.832	13.284	-0.283	-0.283	0.000	0.000	0.000	0.000
164	A	167	GLY	0	0.008	0.009	17.475	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	168	ILE	0	-0.034	-0.029	20.460	0.001	0.001	0.000	0.000	0.000	0.000
166	A	169	PHE	0	0.005	0.022	17.673	0.004	0.004	0.000	0.000	0.000	0.000
167	A	170	ARG	1	0.974	0.972	23.412	0.108	0.108	0.000	0.000	0.000	0.000
168	A	171	GLN	0	-0.051	-0.044	27.091	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	172	HIS	0	-0.057	-0.005	22.450	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	173	MET	0	0.011	0.010	26.447	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	174	VAL	0	-0.003	-0.001	28.990	0.005	0.005	0.000	0.000	0.000	0.000
172	A	175	VAL	0	0.015	0.000	30.521	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	176	LYS	1	0.813	0.908	33.693	0.078	0.078	0.000	0.000	0.000	0.000
174	A	177	GLY	0	0.025	0.023	37.307	0.003	0.003	0.000	0.000	0.000	0.000
175	A	178	ARG	1	0.810	0.885	35.605	0.071	0.071	0.000	0.000	0.000	0.000
176	A	179	ASN	0	0.036	0.005	31.537	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	180	ARG	1	0.798	0.857	24.454	0.132	0.132	0.000	0.000	0.000	0.000
178	A	181	ASP	-1	-0.793	-0.890	27.729	-0.105	-0.105	0.000	0.000	0.000	0.000
179	A	182	THR	0	-0.040	0.001	22.348	0.005	0.005	0.000	0.000	0.000	0.000
180	A	183	ALA	0	-0.041	-0.008	23.049	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	184	TRP	0	0.016	0.006	17.563	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	185	PHE	0	-0.036	-0.036	17.680	0.013	0.013	0.000	0.000	0.000	0.000
183	A	186	SER	0	-0.068	-0.043	12.649	-0.019	-0.019	0.000	0.000	0.000	0.000
184	A	187	VAL	0	0.015	0.023	12.998	0.029	0.029	0.000	0.000	0.000	0.000
185	A	188	LEU	0	0.023	0.005	7.883	-0.047	-0.047	0.000	0.000	0.000	0.000
186	A	189	ASP	-1	-0.747	-0.866	4.457	-0.820	-0.700	-0.001	-0.009	-0.110	0.000
187	A	190	SER	0	-0.056	-0.039	7.119	0.104	0.104	0.000	0.000	0.000	0.000
188	A	191	GLU	-1	-0.861	-0.914	9.061	-0.153	-0.153	0.000	0.000	0.000	0.000
189	A	192	TRP	0	0.011	-0.017	12.025	0.031	0.031	0.000	0.000	0.000	0.000
190	A	193	PRO	0	0.011	0.005	11.938	0.016	0.016	0.000	0.000	0.000	0.000
191	A	194	ALA	0	0.009	0.026	14.867	0.015	0.015	0.000	0.000	0.000	0.000
192	A	195	LEU	0	-0.013	-0.004	16.503	0.005	0.005	0.000	0.000	0.000	0.000
193	A	196	LYS	1	0.816	0.896	17.512	0.038	0.038	0.000	0.000	0.000	0.000
194	A	197	GLN	0	0.015	-0.009	18.510	0.005	0.005	0.000	0.000	0.000	0.000
195	A	198	ALA	0	0.022	0.023	21.430	0.002	0.002	0.000	0.000	0.000	0.000
196	A	199	TYR	0	-0.031	-0.042	20.726	0.000	0.000	0.000	0.000	0.000	0.000
197	A	200	GLN	0	-0.039	-0.022	22.351	0.003	0.003	0.000	0.000	0.000	0.000
198	A	201	ALA	0	0.007	0.009	25.400	0.002	0.002	0.000	0.000	0.000	0.000
199	A	202	TRP	0	-0.034	-0.022	26.928	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	203	LEU	0	0.007	-0.004	25.899	0.000	0.000	0.000	0.000	0.000	0.000
201	A	204	ALA	0	0.024	0.036	29.467	0.000	0.000	0.000	0.000	0.000	0.000
202	A	205	PRO	0	0.014	0.002	31.523	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	206	GLU	-1	-0.838	-0.919	34.127	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	207	ASN	0	-0.016	-0.005	31.812	0.003	0.003	0.000	0.000	0.000	0.000
205	A	208	PHE	0	-0.020	-0.008	32.207	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	209	ASP	-1	-0.812	-0.900	37.258	-0.014	-0.014	0.000	0.000	0.000	0.000
207	A	210	SER	0	-0.011	-0.015	40.997	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	211	ALA	0	-0.011	0.005	43.363	0.000	0.000	0.000	0.000	0.000	0.000
209	A	212	GLY	0	-0.015	0.005	39.838	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	213	GLN	0	-0.031	-0.018	38.343	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	214	GLN	0	0.005	0.010	32.724	0.000	0.000	0.000	0.000	0.000	0.000
212	A	215	LYS	1	0.830	0.894	35.825	0.010	0.010	0.000	0.000	0.000	0.000
213	A	216	LYS	1	0.886	0.966	30.083	0.011	0.011	0.000	0.000	0.000	0.000
214	A	217	THR	0	-0.062	-0.069	30.445	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	218	LEU	0	-0.023	-0.010	23.849	0.002	0.002	0.000	0.000	0.000	0.000
216	A	219	GLN	0	0.050	0.006	25.580	0.000	0.000	0.000	0.000	0.000	0.000
217	A	220	GLU	-1	-0.723	-0.832	26.030	-0.018	-0.018	0.000	0.000	0.000	0.000
218	A	221	PHE	0	-0.031	-0.018	25.799	0.006	0.006	0.000	0.000	0.000	0.000
219	A	222	ARG	1	0.835	0.893	21.355	0.068	0.068	0.000	0.000	0.000	0.000
220	A	223	ASP	-1	-0.955	-0.960	22.187	-0.031	-0.031	0.000	0.000	0.000	0.000
221	A	224	LEU	0	-0.073	-0.021	22.665	0.009	0.009	0.000	0.000	0.000	0.000

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