FMO DATABASE

FMODB ID: V5211

Calculation Name: 2C7B-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2C7B

Chain ID: A

ChEMBL ID:

UniProt ID: Q5G935

Base Structure: X-ray

Registration Date: 2023-06-21

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	294
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4218506.537826
FMO2-HF: Nuclear repulsion	4108306.801431
FMO2-HF: Total energy	-110199.736396
FMO2-MP2: Total energy	-110526.795487

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:17:LEU)

Summations of interaction energy for fragment #1(A:17: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.
-9.619	-3.454	8.609	-4.067	-10.705	-0.019

Interaction energy analysis for fragmet #1(A:17:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.011 / q_NPA : -0.010

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	19	ILE	0	0.019	-0.010	3.915	-1.908	-0.408	-0.012	-0.672	-0.816	0.001
4	A	20	ALA	0	-0.030	-0.005	5.543	-0.236	-0.236	0.000	0.000	0.000	0.000
5	A	21	ALA	0	-0.014	0.010	5.760	-0.108	-0.108	0.000	0.000	0.000	0.000
6	A	22	SER	0	-0.040	-0.045	7.733	0.209	0.209	0.000	0.000	0.000	0.000
7	A	23	PRO	0	0.037	-0.003	7.496	-0.101	-0.101	0.000	0.000	0.000	0.000
8	A	24	GLN	0	-0.021	-0.029	7.924	-0.067	-0.067	0.000	0.000	0.000	0.000
9	A	25	GLU	-1	-0.883	-0.922	7.699	-0.411	-0.411	0.000	0.000	0.000	0.000
10	A	26	LEU	0	0.037	0.029	2.254	-1.442	-0.869	2.672	-0.610	-2.635	-0.001
11	A	27	ARG	1	0.767	0.847	4.201	-0.339	-0.096	0.000	-0.041	-0.201	0.000
12	A	28	ARG	1	0.904	0.962	6.782	0.407	0.407	0.000	0.000	0.000	0.000
13	A	29	GLN	0	0.054	0.025	2.476	-2.666	-0.596	1.427	-1.240	-2.256	-0.012
14	A	30	VAL	0	-0.010	-0.005	2.537	-0.626	-0.160	1.755	-0.334	-1.887	-0.002
15	A	31	GLU	-1	-0.753	-0.795	4.485	-0.251	-0.185	0.000	-0.019	-0.046	0.000
16	A	32	GLU	-1	-0.976	-0.987	7.661	-0.641	-0.641	0.000	0.000	0.000	0.000
17	A	33	GLN	0	0.011	-0.017	2.109	-1.406	-1.478	2.339	-0.792	-1.476	-0.003
18	A	34	SER	0	-0.016	-0.021	6.746	0.050	0.050	0.000	0.000	0.000	0.000
19	A	35	ARG	1	0.857	0.910	8.593	0.258	0.258	0.000	0.000	0.000	0.000
20	A	36	LEU	0	-0.034	-0.001	9.378	0.032	0.032	0.000	0.000	0.000	0.000
21	A	37	LEU	0	-0.040	-0.015	9.090	0.033	0.033	0.000	0.000	0.000	0.000
22	A	38	THR	0	-0.052	-0.031	12.882	0.022	0.022	0.000	0.000	0.000	0.000
23	A	39	ALA	0	-0.010	-0.002	14.998	0.020	0.020	0.000	0.000	0.000	0.000
24	A	40	ALA	0	-0.035	0.001	15.876	0.011	0.011	0.000	0.000	0.000	0.000
25	A	41	VAL	0	-0.026	-0.012	17.675	0.015	0.015	0.000	0.000	0.000	0.000
26	A	42	GLN	0	-0.009	0.005	20.332	0.006	0.006	0.000	0.000	0.000	0.000
27	A	43	GLU	-1	-0.704	-0.817	21.412	-0.056	-0.056	0.000	0.000	0.000	0.000
28	A	44	PRO	0	-0.036	-0.021	24.175	0.002	0.002	0.000	0.000	0.000	0.000
29	A	45	ILE	0	0.001	0.003	26.110	0.003	0.003	0.000	0.000	0.000	0.000
30	A	46	ALA	0	-0.023	0.010	28.609	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	47	GLU	-1	-0.857	-0.921	30.443	-0.032	-0.032	0.000	0.000	0.000	0.000
32	A	48	THR	0	0.002	0.001	24.941	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	49	ARG	1	0.849	0.924	27.696	0.025	0.025	0.000	0.000	0.000	0.000
34	A	50	ASP	-1	-0.833	-0.891	23.368	-0.061	-0.061	0.000	0.000	0.000	0.000
35	A	51	VAL	0	-0.040	-0.021	25.939	0.002	0.002	0.000	0.000	0.000	0.000
36	A	52	HIS	0	0.008	0.002	25.271	0.002	0.002	0.000	0.000	0.000	0.000
37	A	53	ILE	0	0.021	0.024	25.042	0.002	0.002	0.000	0.000	0.000	0.000
38	A	54	PRO	0	-0.012	-0.018	26.578	0.001	0.001	0.000	0.000	0.000	0.000
39	A	55	VAL	0	0.013	0.019	24.100	0.004	0.004	0.000	0.000	0.000	0.000
40	A	56	SER	0	0.018	-0.008	26.817	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	57	GLY	0	0.017	0.010	26.265	0.004	0.004	0.000	0.000	0.000	0.000
42	A	58	GLY	0	-0.014	-0.002	26.695	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	59	SER	0	-0.049	-0.024	25.860	0.002	0.002	0.000	0.000	0.000	0.000
44	A	60	ILE	0	-0.007	0.012	21.318	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	61	ARG	1	0.956	0.979	19.555	0.075	0.075	0.000	0.000	0.000	0.000
46	A	62	ALA	0	0.037	0.014	21.643	0.007	0.007	0.000	0.000	0.000	0.000
47	A	63	ARG	1	0.716	0.807	19.557	0.077	0.077	0.000	0.000	0.000	0.000
48	A	64	VAL	0	0.007	0.008	23.820	0.004	0.004	0.000	0.000	0.000	0.000
49	A	65	TYR	0	-0.044	-0.061	20.542	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	66	PHE	0	0.037	0.007	26.977	0.005	0.005	0.000	0.000	0.000	0.000
51	A	67	PRO	0	-0.001	0.007	30.306	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	68	LYS	1	0.871	0.896	31.336	0.012	0.012	0.000	0.000	0.000	0.000
53	A	69	LYS	1	0.872	0.934	34.880	0.033	0.033	0.000	0.000	0.000	0.000
54	A	70	ALA	0	-0.015	-0.011	37.292	0.001	0.001	0.000	0.000	0.000	0.000
55	A	71	ALA	0	0.036	0.017	38.212	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	72	GLY	0	0.042	0.029	38.963	0.000	0.000	0.000	0.000	0.000	0.000
57	A	73	LEU	0	-0.050	-0.015	34.007	0.001	0.001	0.000	0.000	0.000	0.000
58	A	74	PRO	0	0.025	0.030	32.482	0.001	0.001	0.000	0.000	0.000	0.000
59	A	75	ALA	0	0.005	-0.002	29.799	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	76	VAL	0	-0.014	-0.015	24.044	0.004	0.004	0.000	0.000	0.000	0.000
61	A	77	LEU	0	0.025	0.029	23.692	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	78	TYR	0	-0.057	-0.044	15.294	0.003	0.003	0.000	0.000	0.000	0.000
63	A	79	TYR	0	-0.014	-0.020	17.504	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	80	HIS	1	0.868	0.937	11.791	0.015	0.015	0.000	0.000	0.000	0.000
65	A	81	GLY	0	0.033	0.030	10.850	0.024	0.024	0.000	0.000	0.000	0.000
66	A	82	GLY	0	0.008	0.007	7.298	-0.045	-0.045	0.000	0.000	0.000	0.000
67	A	83	GLY	0	0.049	0.010	8.174	0.041	0.041	0.000	0.000	0.000	0.000
68	A	84	PHE	0	0.029	-0.003	9.253	0.025	0.025	0.000	0.000	0.000	0.000
69	A	85	VAL	0	-0.033	0.002	7.603	-0.024	-0.024	0.000	0.000	0.000	0.000
70	A	86	PHE	0	-0.017	-0.010	3.004	-0.917	-0.203	0.168	-0.219	-0.663	-0.001
71	A	87	GLY	0	0.069	0.033	7.946	0.021	0.021	0.000	0.000	0.000	0.000
72	A	88	SER	0	-0.061	-0.068	10.009	0.021	0.021	0.000	0.000	0.000	0.000
73	A	89	ILE	0	0.009	0.002	13.757	0.000	0.000	0.000	0.000	0.000	0.000
74	A	90	GLU	-1	-0.854	-0.901	14.771	-0.107	-0.107	0.000	0.000	0.000	0.000
75	A	91	THR	0	-0.069	-0.048	9.724	-0.029	-0.029	0.000	0.000	0.000	0.000
76	A	92	HIS	0	0.036	-0.004	10.748	-0.019	-0.019	0.000	0.000	0.000	0.000
77	A	93	ASP	-1	-0.723	-0.789	15.158	-0.073	-0.073	0.000	0.000	0.000	0.000
78	A	94	HIS	0	0.024	0.022	14.005	0.023	0.023	0.000	0.000	0.000	0.000
79	A	95	ILE	0	0.043	0.009	14.917	0.011	0.011	0.000	0.000	0.000	0.000
80	A	96	CYS	0	-0.066	-0.025	18.482	0.014	0.014	0.000	0.000	0.000	0.000
81	A	97	ARG	1	0.855	0.908	21.133	0.087	0.087	0.000	0.000	0.000	0.000
82	A	98	ARG	1	0.768	0.842	22.101	0.051	0.051	0.000	0.000	0.000	0.000
83	A	99	LEU	0	0.004	0.001	21.611	0.006	0.006	0.000	0.000	0.000	0.000
84	A	100	SER	0	-0.013	-0.013	24.198	0.004	0.004	0.000	0.000	0.000	0.000
85	A	101	ARG	1	0.826	0.874	25.482	0.052	0.052	0.000	0.000	0.000	0.000
86	A	102	LEU	0	-0.028	0.002	25.841	0.002	0.002	0.000	0.000	0.000	0.000
87	A	103	SER	0	-0.019	-0.020	27.786	0.002	0.002	0.000	0.000	0.000	0.000
88	A	104	ASP	-1	-0.822	-0.881	29.689	-0.012	-0.012	0.000	0.000	0.000	0.000
89	A	105	SER	0	-0.021	0.003	28.784	0.003	0.003	0.000	0.000	0.000	0.000
90	A	106	VAL	0	0.018	0.019	28.963	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	107	VAL	0	-0.026	0.016	22.609	0.004	0.004	0.000	0.000	0.000	0.000
92	A	108	VAL	0	0.001	-0.009	24.731	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	109	SER	0	0.009	0.015	18.453	0.010	0.010	0.000	0.000	0.000	0.000
94	A	110	VAL	0	0.006	-0.007	19.710	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	111	ASP	-1	-0.833	-0.928	16.012	-0.049	-0.049	0.000	0.000	0.000	0.000
96	A	112	TYR	0	-0.087	-0.051	13.279	0.008	0.008	0.000	0.000	0.000	0.000
97	A	113	ARG	1	0.759	0.848	16.376	-0.028	-0.028	0.000	0.000	0.000	0.000
98	A	114	LEU	0	-0.033	0.000	10.983	0.016	0.016	0.000	0.000	0.000	0.000
99	A	115	ALA	0	0.015	0.032	12.707	-0.012	-0.012	0.000	0.000	0.000	0.000
100	A	116	PRO	0	-0.024	-0.040	11.216	0.003	0.003	0.000	0.000	0.000	0.000
101	A	117	GLU	-1	-0.796	-0.861	13.693	0.007	0.007	0.000	0.000	0.000	0.000
102	A	118	TYR	0	-0.009	-0.013	16.277	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	119	LYS	1	0.852	0.939	15.892	-0.187	-0.187	0.000	0.000	0.000	0.000
104	A	120	PHE	0	0.000	0.022	17.866	-0.017	-0.017	0.000	0.000	0.000	0.000
105	A	121	PRO	0	-0.053	-0.020	19.420	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	122	THR	0	-0.022	-0.035	19.566	-0.010	-0.010	0.000	0.000	0.000	0.000
107	A	123	ALA	0	0.030	0.017	16.864	-0.010	-0.010	0.000	0.000	0.000	0.000
108	A	124	VAL	0	0.028	0.013	18.939	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	125	GLU	-1	-0.857	-0.932	21.634	0.059	0.059	0.000	0.000	0.000	0.000
110	A	126	ASP	-1	-0.748	-0.849	20.870	0.024	0.024	0.000	0.000	0.000	0.000
111	A	127	ALA	0	0.004	0.003	20.628	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	128	TYR	0	-0.001	-0.003	22.654	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	129	ALA	0	0.006	0.001	26.217	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	130	ALA	0	0.001	-0.006	24.351	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	131	LEU	0	0.001	-0.001	26.342	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	132	LYS	1	0.844	0.905	27.939	-0.031	-0.031	0.000	0.000	0.000	0.000
117	A	133	TRP	0	0.005	0.003	28.957	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	134	VAL	0	0.002	-0.018	27.554	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	135	ALA	0	-0.002	0.002	30.771	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	136	ASP	-1	-0.878	-0.934	33.796	0.008	0.008	0.000	0.000	0.000	0.000
121	A	137	ARG	1	0.816	0.914	33.041	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	138	ALA	0	0.019	0.015	34.694	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	139	ASP	-1	-0.885	-0.947	35.692	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	140	GLU	-1	-0.962	-0.981	35.723	-0.011	-0.011	0.000	0.000	0.000	0.000
125	A	141	LEU	0	-0.086	-0.045	30.928	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	142	GLY	0	0.003	0.007	34.259	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	143	VAL	0	-0.057	-0.038	32.046	0.000	0.000	0.000	0.000	0.000	0.000
128	A	144	ASP	-1	-0.817	-0.903	35.344	0.005	0.005	0.000	0.000	0.000	0.000
129	A	145	PRO	0	0.013	-0.005	35.492	0.001	0.001	0.000	0.000	0.000	0.000
130	A	146	ASP	-1	-0.865	-0.908	35.706	0.018	0.018	0.000	0.000	0.000	0.000
131	A	147	ARG	1	0.712	0.827	34.976	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	148	ILE	0	0.055	0.037	29.441	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	149	ALA	0	-0.012	0.002	27.656	0.004	0.004	0.000	0.000	0.000	0.000
134	A	150	VAL	0	-0.025	-0.009	23.894	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	151	ALA	0	0.017	-0.004	21.312	0.003	0.003	0.000	0.000	0.000	0.000
136	A	152	GLY	0	0.058	0.024	17.636	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	153	ASP	-1	-0.759	-0.844	12.476	0.023	0.023	0.000	0.000	0.000	0.000
138	A	154	SER	0	0.006	-0.008	9.960	0.014	0.014	0.000	0.000	0.000	0.000
139	A	155	ALA	0	-0.023	-0.017	11.485	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	156	GLY	0	0.053	0.036	13.232	-0.012	-0.012	0.000	0.000	0.000	0.000
141	A	157	GLY	0	0.004	0.001	15.305	-0.013	-0.013	0.000	0.000	0.000	0.000
142	A	158	ASN	0	-0.075	-0.049	16.291	-0.016	-0.016	0.000	0.000	0.000	0.000
143	A	159	LEU	0	-0.005	0.003	16.550	-0.011	-0.011	0.000	0.000	0.000	0.000
144	A	160	ALA	0	0.019	0.010	19.383	-0.008	-0.008	0.000	0.000	0.000	0.000
145	A	161	ALA	0	0.003	0.017	20.923	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	162	VAL	0	-0.009	-0.006	21.398	-0.007	-0.007	0.000	0.000	0.000	0.000
147	A	163	VAL	0	-0.008	-0.004	23.227	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	164	SER	0	0.003	-0.007	25.273	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	165	ILE	0	-0.040	-0.017	25.472	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	166	LEU	0	-0.053	-0.025	26.025	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	167	ASP	-1	-0.762	-0.876	29.426	0.030	0.030	0.000	0.000	0.000	0.000
152	A	168	ARG	1	0.745	0.866	31.310	-0.064	-0.064	0.000	0.000	0.000	0.000
153	A	169	ASN	0	-0.033	-0.022	31.229	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	170	SER	0	-0.050	-0.049	33.581	0.000	0.000	0.000	0.000	0.000	0.000
155	A	171	GLY	0	0.010	0.011	35.360	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	172	GLU	-1	-0.806	-0.859	34.562	0.026	0.026	0.000	0.000	0.000	0.000
157	A	173	LYS	1	0.862	0.942	34.494	-0.029	-0.029	0.000	0.000	0.000	0.000
158	A	174	LEU	0	0.049	0.017	31.915	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	175	VAL	0	-0.065	-0.030	28.097	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	176	LYS	1	0.806	0.885	30.947	-0.017	-0.017	0.000	0.000	0.000	0.000
161	A	177	LYS	1	0.799	0.898	28.342	-0.026	-0.026	0.000	0.000	0.000	0.000
162	A	178	GLN	0	0.023	0.004	24.908	0.004	0.004	0.000	0.000	0.000	0.000
163	A	179	VAL	0	-0.032	-0.029	22.086	0.001	0.001	0.000	0.000	0.000	0.000
164	A	180	LEU	0	-0.021	-0.006	19.879	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	181	ILE	0	0.019	0.001	15.630	0.005	0.005	0.000	0.000	0.000	0.000
166	A	182	TYR	0	-0.055	-0.027	11.764	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	183	PRO	0	-0.025	-0.001	14.274	0.025	0.025	0.000	0.000	0.000	0.000
168	A	184	VAL	0	0.005	0.024	13.566	0.010	0.010	0.000	0.000	0.000	0.000
169	A	185	VAL	0	-0.023	-0.031	15.794	-0.025	-0.025	0.000	0.000	0.000	0.000
170	A	186	ASN	0	-0.028	-0.016	18.133	-0.031	-0.031	0.000	0.000	0.000	0.000
171	A	187	MET	0	-0.013	0.007	13.605	0.019	0.019	0.000	0.000	0.000	0.000
172	A	188	THR	0	-0.033	-0.023	17.297	0.008	0.008	0.000	0.000	0.000	0.000
173	A	189	GLY	0	-0.017	-0.010	18.471	0.025	0.025	0.000	0.000	0.000	0.000
174	A	190	VAL	0	-0.032	-0.011	19.986	0.001	0.001	0.000	0.000	0.000	0.000
175	A	191	PRO	0	-0.001	0.013	18.572	0.005	0.005	0.000	0.000	0.000	0.000
176	A	192	THR	0	0.010	-0.008	19.219	-0.018	-0.018	0.000	0.000	0.000	0.000
177	A	193	ALA	0	0.042	0.007	20.072	0.020	0.020	0.000	0.000	0.000	0.000
178	A	194	SER	0	-0.013	-0.027	17.735	0.009	0.009	0.000	0.000	0.000	0.000
179	A	195	LEU	0	-0.030	-0.001	14.379	0.040	0.040	0.000	0.000	0.000	0.000
180	A	196	VAL	0	0.023	-0.001	15.011	0.069	0.069	0.000	0.000	0.000	0.000
181	A	197	GLU	-1	-0.927	-0.954	16.284	0.295	0.295	0.000	0.000	0.000	0.000
182	A	198	PHE	0	-0.002	-0.025	14.198	0.008	0.008	0.000	0.000	0.000	0.000
183	A	199	GLY	0	0.006	0.024	11.670	0.079	0.079	0.000	0.000	0.000	0.000
184	A	200	VAL	0	-0.039	-0.024	11.837	0.164	0.164	0.000	0.000	0.000	0.000
185	A	201	ALA	0	-0.016	0.006	14.216	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	202	GLU	-1	-0.933	-0.971	11.757	0.366	0.366	0.000	0.000	0.000	0.000
187	A	203	THR	0	-0.033	-0.014	10.333	0.085	0.085	0.000	0.000	0.000	0.000
188	A	204	THR	0	-0.027	-0.013	8.519	-0.063	-0.063	0.000	0.000	0.000	0.000
189	A	205	SER	0	-0.037	-0.038	7.200	0.095	0.095	0.000	0.000	0.000	0.000
190	A	206	LEU	0	-0.077	-0.057	6.304	0.012	0.012	0.000	0.000	0.000	0.000
191	A	207	PRO	0	0.081	0.047	5.392	-0.110	-0.110	0.000	0.000	0.000	0.000
192	A	208	ILE	0	0.047	0.018	8.205	-0.045	-0.045	0.000	0.000	0.000	0.000
193	A	209	GLU	-1	-0.882	-0.949	7.468	1.455	1.455	0.000	0.000	0.000	0.000
194	A	210	LEU	0	-0.026	-0.010	2.738	-0.708	-0.103	0.260	-0.140	-0.725	-0.001
195	A	211	MET	0	-0.013	0.014	6.544	-0.287	-0.287	0.000	0.000	0.000	0.000
196	A	212	VAL	0	0.012	0.006	9.467	-0.131	-0.131	0.000	0.000	0.000	0.000
197	A	213	TRP	0	-0.042	-0.015	6.021	-0.053	-0.053	0.000	0.000	0.000	0.000
198	A	214	PHE	0	0.054	0.018	4.960	-0.095	-0.095	0.000	0.000	0.000	0.000
199	A	215	GLY	0	0.033	0.027	9.534	-0.108	-0.108	0.000	0.000	0.000	0.000
200	A	216	ARG	1	0.911	0.950	12.448	-0.492	-0.492	0.000	0.000	0.000	0.000
201	A	217	GLN	0	-0.054	-0.028	9.453	-0.136	-0.136	0.000	0.000	0.000	0.000
202	A	218	TYR	0	0.071	0.015	12.716	-0.065	-0.065	0.000	0.000	0.000	0.000
203	A	219	LEU	0	0.024	0.027	14.589	-0.039	-0.039	0.000	0.000	0.000	0.000
204	A	220	LYS	1	0.903	0.952	17.477	-0.089	-0.089	0.000	0.000	0.000	0.000
205	A	221	ARG	1	0.766	0.865	20.230	-0.118	-0.118	0.000	0.000	0.000	0.000
206	A	222	PRO	0	0.059	0.016	19.654	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	223	GLU	-1	-0.766	-0.859	21.148	0.139	0.139	0.000	0.000	0.000	0.000
208	A	224	GLU	-1	-0.823	-0.929	21.466	0.132	0.132	0.000	0.000	0.000	0.000
209	A	225	ALA	0	0.019	0.014	19.569	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	226	TYR	0	-0.017	-0.009	20.855	0.007	0.007	0.000	0.000	0.000	0.000
211	A	227	ASP	-1	-0.830	-0.911	23.884	0.091	0.091	0.000	0.000	0.000	0.000
212	A	228	PHE	0	0.008	-0.005	23.606	0.010	0.010	0.000	0.000	0.000	0.000
213	A	229	LYS	1	0.826	0.914	23.222	-0.081	-0.081	0.000	0.000	0.000	0.000
214	A	230	ALA	0	0.000	0.006	19.267	0.004	0.004	0.000	0.000	0.000	0.000
215	A	231	SER	0	-0.007	-0.024	19.152	0.024	0.024	0.000	0.000	0.000	0.000
216	A	232	PRO	0	0.045	0.026	20.551	-0.010	-0.010	0.000	0.000	0.000	0.000
217	A	233	LEU	0	0.003	0.001	22.580	-0.011	-0.011	0.000	0.000	0.000	0.000
218	A	234	LEU	0	-0.005	0.006	24.152	-0.007	-0.007	0.000	0.000	0.000	0.000
219	A	235	ALA	0	-0.021	0.003	26.682	-0.008	-0.008	0.000	0.000	0.000	0.000
220	A	236	ASP	-1	-0.812	-0.894	28.759	0.066	0.066	0.000	0.000	0.000	0.000
221	A	237	LEU	0	-0.003	-0.008	27.016	0.000	0.000	0.000	0.000	0.000	0.000
222	A	238	GLY	0	0.088	0.058	31.114	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	239	GLY	0	-0.031	-0.012	34.570	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	240	LEU	0	-0.036	-0.010	28.419	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	241	PRO	0	0.005	0.011	29.551	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	242	PRO	0	-0.016	-0.001	30.068	0.005	0.005	0.000	0.000	0.000	0.000
227	A	243	ALA	0	0.031	0.009	26.353	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	244	LEU	0	-0.076	-0.027	24.097	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	245	VAL	0	0.003	0.003	20.904	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	246	VAL	0	0.001	0.002	18.969	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	247	THR	0	-0.043	-0.049	18.037	0.009	0.009	0.000	0.000	0.000	0.000
232	A	248	ALA	0	0.014	0.005	15.861	-0.019	-0.019	0.000	0.000	0.000	0.000
233	A	249	GLU	-1	-0.847	-0.904	17.984	0.116	0.116	0.000	0.000	0.000	0.000
234	A	250	TYR	0	-0.021	-0.019	15.998	0.010	0.010	0.000	0.000	0.000	0.000
235	A	251	ASP	-1	-0.798	-0.896	13.625	0.298	0.298	0.000	0.000	0.000	0.000
236	A	252	PRO	0	0.023	0.014	11.366	-0.037	-0.037	0.000	0.000	0.000	0.000
237	A	253	LEU	0	0.023	0.010	12.302	-0.018	-0.018	0.000	0.000	0.000	0.000
238	A	254	ARG	1	0.765	0.873	15.804	-0.209	-0.209	0.000	0.000	0.000	0.000
239	A	255	ASP	-1	-0.768	-0.868	18.623	0.168	0.168	0.000	0.000	0.000	0.000
240	A	256	GLU	-1	-0.754	-0.882	17.619	0.232	0.232	0.000	0.000	0.000	0.000
241	A	257	GLY	0	0.046	0.022	19.679	-0.015	-0.015	0.000	0.000	0.000	0.000
242	A	258	GLU	-1	-0.761	-0.844	20.717	0.105	0.105	0.000	0.000	0.000	0.000
243	A	259	LEU	0	-0.009	-0.010	23.810	-0.013	-0.013	0.000	0.000	0.000	0.000
244	A	260	TYR	0	0.017	0.011	23.057	-0.008	-0.008	0.000	0.000	0.000	0.000
245	A	261	ALA	0	0.014	0.005	25.046	-0.009	-0.009	0.000	0.000	0.000	0.000
246	A	262	TYR	0	-0.013	-0.003	26.994	-0.007	-0.007	0.000	0.000	0.000	0.000
247	A	263	LYS	1	0.846	0.910	28.130	-0.107	-0.107	0.000	0.000	0.000	0.000
248	A	264	MET	0	-0.024	0.008	25.968	-0.007	-0.007	0.000	0.000	0.000	0.000
249	A	265	LYN	0	-0.009	0.007	30.601	-0.007	-0.007	0.000	0.000	0.000	0.000
250	A	266	ALA	0	-0.042	-0.024	32.937	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	267	SER	0	-0.050	-0.024	32.819	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	268	GLY	0	-0.027	-0.014	35.178	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	269	SER	0	-0.070	-0.050	32.048	-0.006	-0.006	0.000	0.000	0.000	0.000
254	A	270	ARG	1	0.928	0.963	32.757	-0.031	-0.031	0.000	0.000	0.000	0.000
255	A	271	ALA	0	0.040	0.019	28.275	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	272	VAL	0	0.009	0.012	28.136	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	273	ALA	0	0.016	0.009	24.440	0.002	0.002	0.000	0.000	0.000	0.000
258	A	274	VAL	0	-0.019	-0.009	23.874	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	275	ARG	1	0.853	0.908	21.299	-0.115	-0.115	0.000	0.000	0.000	0.000
260	A	276	PHE	0	0.002	-0.008	19.766	-0.008	-0.008	0.000	0.000	0.000	0.000
261	A	277	ALA	0	0.048	0.012	20.386	0.012	0.012	0.000	0.000	0.000	0.000
262	A	278	GLY	0	-0.013	-0.015	20.364	-0.012	-0.012	0.000	0.000	0.000	0.000
263	A	279	MET	0	-0.067	-0.007	16.449	-0.012	-0.012	0.000	0.000	0.000	0.000
264	A	280	VAL	0	0.054	0.023	11.708	0.023	0.023	0.000	0.000	0.000	0.000
265	A	281	HIS	0	0.000	-0.009	8.253	-0.030	-0.030	0.000	0.000	0.000	0.000
266	A	282	GLY	0	0.048	0.024	9.490	-0.027	-0.027	0.000	0.000	0.000	0.000
267	A	283	PHE	0	-0.013	-0.007	10.490	-0.051	-0.051	0.000	0.000	0.000	0.000
268	A	284	VAL	0	0.038	0.013	13.460	-0.026	-0.026	0.000	0.000	0.000	0.000
269	A	285	SER	0	-0.007	-0.002	10.800	-0.012	-0.012	0.000	0.000	0.000	0.000
270	A	286	PHE	0	0.000	-0.003	7.401	-0.026	-0.026	0.000	0.000	0.000	0.000
271	A	287	TYR	0	-0.034	-0.047	13.341	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	288	PRO	0	-0.053	-0.021	15.536	0.009	0.009	0.000	0.000	0.000	0.000
273	A	289	PHE	0	-0.024	-0.005	13.805	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	290	VAL	0	-0.016	-0.004	15.066	0.008	0.008	0.000	0.000	0.000	0.000
275	A	291	ASP	-1	-0.769	-0.871	18.279	-0.040	-0.040	0.000	0.000	0.000	0.000
276	A	292	ALA	0	0.028	0.009	19.870	0.005	0.005	0.000	0.000	0.000	0.000
277	A	293	GLY	0	0.023	0.004	17.812	0.010	0.010	0.000	0.000	0.000	0.000
278	A	294	ARG	1	0.769	0.861	18.667	0.037	0.037	0.000	0.000	0.000	0.000
279	A	295	GLU	-1	-0.839	-0.912	21.609	-0.010	-0.010	0.000	0.000	0.000	0.000
280	A	296	ALA	0	-0.027	-0.011	19.831	0.005	0.005	0.000	0.000	0.000	0.000
281	A	297	LEU	0	-0.007	0.006	19.004	0.006	0.006	0.000	0.000	0.000	0.000
282	A	298	ASP	-1	-0.759	-0.864	21.662	-0.027	-0.027	0.000	0.000	0.000	0.000
283	A	299	LEU	0	-0.020	-0.003	24.566	0.003	0.003	0.000	0.000	0.000	0.000
284	A	300	ALA	0	0.004	-0.003	22.317	0.004	0.004	0.000	0.000	0.000	0.000
285	A	301	ALA	0	0.026	0.011	24.402	0.002	0.002	0.000	0.000	0.000	0.000
286	A	302	ALA	0	0.026	0.012	26.566	0.001	0.001	0.000	0.000	0.000	0.000
287	A	303	SER	0	-0.018	-0.001	26.956	0.002	0.002	0.000	0.000	0.000	0.000
288	A	304	ILE	0	0.035	0.022	24.470	0.002	0.002	0.000	0.000	0.000	0.000
289	A	305	ARG	1	0.811	0.891	28.907	0.010	0.010	0.000	0.000	0.000	0.000
290	A	306	SER	0	-0.067	-0.051	31.915	0.001	0.001	0.000	0.000	0.000	0.000
291	A	307	GLY	0	-0.047	-0.024	31.889	0.002	0.002	0.000	0.000	0.000	0.000
292	A	308	LEU	0	0.009	0.021	30.018	0.001	0.001	0.000	0.000	0.000	0.000
293	A	309	GLN	0	-0.045	-0.024	34.126	-0.004	-0.004	0.000	0.000	0.000	0.000
294	A	310	PRO	0	-0.004	0.009	37.603	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:17:LEU)