FMO DATABASE

FMODB ID: QVN5Y

Calculation Name: 3M7G-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3M7G

Chain ID: A

ChEMBL ID:

UniProt ID: Q977W1

Base Structure: X-ray

Registration Date: 2023-09-22

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	267
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3953080.736711
FMO2-HF: Nuclear repulsion	3844685.867572
FMO2-HF: Total energy	-108394.869139
FMO2-MP2: Total energy	-108716.426815

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:3:LEU)

Summations of interaction energy for fragment #1(A:3: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.
-4.215	0.748	3.478	-2.52	-5.921	-0.018

Interaction energy analysis for fragmet #1(A:3:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.038 / q_NPA : -0.030

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	5	TYR	0	-0.031	-0.026	3.577	-2.341	-0.682	-0.001	-0.673	-0.986	0.001
4	A	6	ASP	-1	-0.890	-0.943	6.837	0.280	0.280	0.000	0.000	0.000	0.000
5	A	7	ALA	0	0.027	0.012	9.757	-0.040	-0.040	0.000	0.000	0.000	0.000
6	A	8	GLU	-1	-0.823	-0.866	12.964	0.185	0.185	0.000	0.000	0.000	0.000
7	A	9	PHE	0	-0.007	-0.007	16.317	-0.021	-0.021	0.000	0.000	0.000	0.000
8	A	10	VAL	0	-0.058	-0.031	19.786	0.012	0.012	0.000	0.000	0.000	0.000
9	A	11	GLY	0	0.023	0.032	22.722	-0.001	-0.001	0.000	0.000	0.000	0.000
10	A	12	SER	0	-0.083	-0.076	25.316	0.003	0.003	0.000	0.000	0.000	0.000
11	A	13	GLU	-1	-0.891	-0.963	27.452	0.016	0.016	0.000	0.000	0.000	0.000
12	A	14	ARG	1	0.778	0.866	28.780	0.001	0.001	0.000	0.000	0.000	0.000
13	A	15	GLU	-1	-0.815	-0.880	26.896	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	16	PHE	0	0.025	0.026	21.322	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	17	GLU	-1	-0.828	-0.908	25.070	-0.026	-0.026	0.000	0.000	0.000	0.000
16	A	18	GLU	-1	-0.772	-0.843	27.711	-0.020	-0.020	0.000	0.000	0.000	0.000
17	A	19	GLU	-1	-0.734	-0.834	22.582	-0.045	-0.045	0.000	0.000	0.000	0.000
18	A	20	ARG	1	0.812	0.894	23.072	0.016	0.016	0.000	0.000	0.000	0.000
19	A	21	GLU	-1	-0.906	-0.953	24.444	-0.035	-0.035	0.000	0.000	0.000	0.000
20	A	22	THR	0	-0.074	-0.040	24.726	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	23	PHE	0	0.010	-0.009	16.561	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	24	LEU	0	0.016	0.003	22.390	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	25	LYS	1	0.809	0.906	24.001	0.035	0.035	0.000	0.000	0.000	0.000
24	A	26	GLY	0	0.026	0.005	22.908	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	27	VAL	0	-0.051	-0.019	19.598	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	28	LYS	1	0.835	0.932	22.097	0.048	0.048	0.000	0.000	0.000	0.000
27	A	29	ALA	0	0.017	0.008	25.275	0.003	0.003	0.000	0.000	0.000	0.000
28	A	30	TYR	0	0.011	-0.010	17.859	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	31	ASP	-1	-0.846	-0.939	22.604	-0.099	-0.099	0.000	0.000	0.000	0.000
30	A	32	GLY	0	0.065	0.038	24.183	0.003	0.003	0.000	0.000	0.000	0.000
31	A	33	VAL	0	-0.060	-0.006	23.186	0.003	0.003	0.000	0.000	0.000	0.000
32	A	34	LEU	0	-0.050	-0.028	19.843	0.000	0.000	0.000	0.000	0.000	0.000
33	A	35	ALA	0	0.032	0.022	24.000	0.003	0.003	0.000	0.000	0.000	0.000
34	A	36	THR	0	0.044	-0.011	27.428	0.002	0.002	0.000	0.000	0.000	0.000
35	A	37	ARG	1	0.723	0.841	24.062	0.079	0.079	0.000	0.000	0.000	0.000
36	A	38	TYR	0	0.011	-0.007	26.236	0.002	0.002	0.000	0.000	0.000	0.000
37	A	39	LEU	0	0.078	0.036	27.556	0.003	0.003	0.000	0.000	0.000	0.000
38	A	40	MET	0	-0.049	-0.007	29.166	0.001	0.001	0.000	0.000	0.000	0.000
39	A	41	GLU	-1	-0.897	-0.915	25.367	-0.083	-0.083	0.000	0.000	0.000	0.000
40	A	42	ARG	1	0.838	0.916	29.781	0.056	0.056	0.000	0.000	0.000	0.000
41	A	43	SER	0	0.007	0.010	32.379	0.004	0.004	0.000	0.000	0.000	0.000
42	A	44	SER	0	-0.023	-0.004	34.845	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	45	SER	0	-0.032	-0.031	37.359	0.003	0.003	0.000	0.000	0.000	0.000
44	A	46	ALA	0	0.035	0.015	39.429	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	47	LYS	1	0.837	0.910	40.877	0.035	0.035	0.000	0.000	0.000	0.000
46	A	48	ASN	0	0.064	0.053	35.781	0.000	0.000	0.000	0.000	0.000	0.000
47	A	49	ASP	-1	-0.806	-0.908	35.224	-0.046	-0.046	0.000	0.000	0.000	0.000
48	A	50	GLU	-1	-0.909	-0.947	34.847	-0.042	-0.042	0.000	0.000	0.000	0.000
49	A	51	GLU	-1	-0.727	-0.818	36.292	-0.039	-0.039	0.000	0.000	0.000	0.000
50	A	52	LEU	0	0.010	0.001	32.610	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	53	LEU	0	-0.052	-0.028	30.707	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	54	GLU	-1	-0.921	-0.962	32.094	-0.042	-0.042	0.000	0.000	0.000	0.000
53	A	55	LEU	0	0.011	0.016	32.276	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	56	HIS	0	-0.017	0.000	24.955	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	57	GLN	0	-0.047	-0.048	28.501	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	58	ASN	0	0.094	0.049	29.847	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	59	PHE	0	0.056	0.033	27.195	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	60	ILE	0	-0.039	0.002	24.653	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	61	LEU	0	-0.017	0.019	25.955	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	62	LEU	0	0.004	0.015	28.126	0.000	0.000	0.000	0.000	0.000	0.000
61	A	63	THR	0	-0.029	-0.033	21.972	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	64	GLY	0	0.025	0.010	23.729	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	65	SER	0	0.033	0.017	24.764	0.002	0.002	0.000	0.000	0.000	0.000
64	A	66	TYR	0	-0.031	-0.054	24.836	0.003	0.003	0.000	0.000	0.000	0.000
65	A	67	ALA	0	0.023	0.009	20.812	0.001	0.001	0.000	0.000	0.000	0.000
66	A	68	CYS	0	-0.117	-0.041	22.474	0.000	0.000	0.000	0.000	0.000	0.000
67	A	69	SER	0	-0.036	-0.019	24.931	0.007	0.007	0.000	0.000	0.000	0.000
68	A	70	ILE	0	0.024	0.032	19.317	0.003	0.003	0.000	0.000	0.000	0.000
69	A	71	ASP	-1	-0.734	-0.860	20.844	-0.025	-0.025	0.000	0.000	0.000	0.000
70	A	72	PRO	0	-0.045	-0.013	23.071	0.001	0.001	0.000	0.000	0.000	0.000
71	A	73	THR	0	-0.071	-0.070	26.465	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	74	GLU	-1	-0.882	-0.922	23.162	-0.026	-0.026	0.000	0.000	0.000	0.000
73	A	75	ASP	-1	-0.855	-0.899	23.007	0.009	0.009	0.000	0.000	0.000	0.000
74	A	76	ARG	1	0.741	0.848	22.566	0.021	0.021	0.000	0.000	0.000	0.000
75	A	77	TYR	0	-0.040	-0.059	17.069	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	78	GLN	0	-0.034	-0.025	16.988	-0.013	-0.013	0.000	0.000	0.000	0.000
77	A	79	ASN	0	-0.091	-0.056	12.532	0.019	0.019	0.000	0.000	0.000	0.000
78	A	80	VAL	0	0.022	0.017	11.714	0.012	0.012	0.000	0.000	0.000	0.000
79	A	81	ILE	0	-0.026	-0.005	5.917	0.016	0.016	0.000	0.000	0.000	0.000
80	A	82	VAL	0	0.012	-0.003	6.603	-0.168	-0.168	0.000	0.000	0.000	0.000
81	A	83	ARG	1	0.784	0.880	2.396	-0.545	0.778	1.714	-0.710	-2.326	-0.001
82	A	84	GLY	0	-0.009	-0.007	2.745	-1.888	-0.122	1.747	-1.109	-2.404	-0.018
83	A	85	VAL	0	-0.044	-0.013	3.692	0.024	0.239	0.018	-0.028	-0.205	0.000
84	A	86	ASN	0	0.028	0.000	7.046	-0.112	-0.112	0.000	0.000	0.000	0.000
85	A	87	PHE	0	0.015	-0.018	9.413	-0.038	-0.038	0.000	0.000	0.000	0.000
86	A	88	ASP	-1	-0.712	-0.836	12.686	0.050	0.050	0.000	0.000	0.000	0.000
87	A	89	GLU	-1	-0.851	-0.895	13.458	0.122	0.122	0.000	0.000	0.000	0.000
88	A	90	ARG	1	0.834	0.913	10.448	0.120	0.120	0.000	0.000	0.000	0.000
89	A	91	VAL	0	0.025	0.009	15.815	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	92	GLN	0	-0.031	-0.026	18.083	0.000	0.000	0.000	0.000	0.000	0.000
91	A	93	ARG	1	0.730	0.838	16.214	-0.070	-0.070	0.000	0.000	0.000	0.000
92	A	94	LEU	0	-0.069	-0.014	18.130	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	95	SER	0	-0.041	-0.038	21.776	0.005	0.005	0.000	0.000	0.000	0.000
94	A	96	THR	0	-0.049	-0.044	24.641	0.001	0.001	0.000	0.000	0.000	0.000
95	A	97	GLY	0	-0.009	0.018	22.574	0.000	0.000	0.000	0.000	0.000	0.000
96	A	98	GLY	0	0.056	0.029	22.471	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	99	SER	0	-0.044	-0.058	20.311	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	100	PRO	0	0.014	0.001	15.640	-0.017	-0.017	0.000	0.000	0.000	0.000
99	A	101	ALA	0	0.031	0.013	15.604	-0.030	-0.030	0.000	0.000	0.000	0.000
100	A	102	ARG	1	0.775	0.869	16.399	0.022	0.022	0.000	0.000	0.000	0.000
101	A	103	TYR	0	-0.047	-0.042	13.189	-0.026	-0.026	0.000	0.000	0.000	0.000
102	A	104	ALA	0	-0.032	-0.026	12.222	-0.028	-0.028	0.000	0.000	0.000	0.000
103	A	105	ILE	0	0.008	0.012	12.993	-0.048	-0.048	0.000	0.000	0.000	0.000
104	A	106	VAL	0	0.022	0.025	15.291	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	107	TYR	0	-0.104	-0.048	10.437	-0.019	-0.019	0.000	0.000	0.000	0.000
106	A	108	ARG	1	0.970	0.981	9.869	0.232	0.232	0.000	0.000	0.000	0.000
107	A	109	ARG	1	0.917	0.944	8.569	0.260	0.260	0.000	0.000	0.000	0.000
108	A	110	GLY	0	0.011	0.013	9.671	-0.075	-0.075	0.000	0.000	0.000	0.000
109	A	111	TRP	0	0.016	0.005	10.874	-0.011	-0.011	0.000	0.000	0.000	0.000
110	A	112	ARG	1	0.782	0.879	6.301	0.731	0.731	0.000	0.000	0.000	0.000
111	A	113	ALA	0	-0.024	0.002	9.847	0.022	0.022	0.000	0.000	0.000	0.000
112	A	114	ILE	0	0.006	0.000	11.495	0.056	0.056	0.000	0.000	0.000	0.000
113	A	115	ALA	0	0.024	0.016	14.471	0.024	0.024	0.000	0.000	0.000	0.000
114	A	116	LYS	1	0.860	0.922	9.614	0.264	0.264	0.000	0.000	0.000	0.000
115	A	117	ALA	0	-0.008	0.006	14.981	0.026	0.026	0.000	0.000	0.000	0.000
116	A	118	LEU	0	-0.019	-0.005	16.879	0.012	0.012	0.000	0.000	0.000	0.000
117	A	119	ASP	-1	-0.906	-0.938	18.797	0.012	0.012	0.000	0.000	0.000	0.000
118	A	120	ILE	0	-0.060	-0.028	18.494	0.000	0.000	0.000	0.000	0.000	0.000
119	A	121	ASP	-1	-0.833	-0.916	17.369	-0.101	-0.101	0.000	0.000	0.000	0.000
120	A	122	GLU	-1	-0.804	-0.905	11.097	-0.423	-0.423	0.000	0.000	0.000	0.000
121	A	123	GLU	-1	-1.020	-1.003	15.402	-0.103	-0.103	0.000	0.000	0.000	0.000
122	A	124	ASP	-1	-0.916	-0.955	17.654	-0.080	-0.080	0.000	0.000	0.000	0.000
123	A	125	VAL	0	-0.131	-0.065	15.204	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	126	PRO	0	0.041	0.046	16.069	0.000	0.000	0.000	0.000	0.000	0.000
125	A	127	ALA	0	-0.043	-0.046	15.883	-0.011	-0.011	0.000	0.000	0.000	0.000
126	A	128	ILE	0	0.050	0.014	16.083	0.021	0.021	0.000	0.000	0.000	0.000
127	A	129	GLU	-1	-0.835	-0.904	13.174	-0.299	-0.299	0.000	0.000	0.000	0.000
128	A	130	VAL	0	0.041	0.031	16.984	0.013	0.013	0.000	0.000	0.000	0.000
129	A	131	ARG	1	0.849	0.899	13.988	0.188	0.188	0.000	0.000	0.000	0.000
130	A	132	ALA	0	0.013	0.026	18.441	0.002	0.002	0.000	0.000	0.000	0.000
131	A	133	VAL	0	0.060	0.015	20.112	0.003	0.003	0.000	0.000	0.000	0.000
132	A	134	LYS	1	0.939	0.962	22.885	0.073	0.073	0.000	0.000	0.000	0.000
133	A	135	ARG	1	0.911	0.948	23.175	0.089	0.089	0.000	0.000	0.000	0.000
134	A	136	ASN	0	0.010	0.019	23.653	0.006	0.006	0.000	0.000	0.000	0.000
135	A	137	PRO	0	0.043	0.033	26.711	0.002	0.002	0.000	0.000	0.000	0.000
136	A	138	LEU	0	-0.001	-0.001	27.866	0.004	0.004	0.000	0.000	0.000	0.000
137	A	139	GLN	0	0.050	0.009	25.689	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	140	PRO	0	-0.061	-0.032	22.731	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	141	ALA	0	-0.030	-0.011	22.295	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	142	LEU	0	0.024	0.039	23.351	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	143	TYR	0	-0.023	-0.028	21.957	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	144	ARG	1	0.837	0.912	18.544	0.120	0.120	0.000	0.000	0.000	0.000
143	A	145	ILE	0	0.005	0.007	21.250	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	146	LEU	0	0.004	0.001	23.332	0.004	0.004	0.000	0.000	0.000	0.000
145	A	147	VAL	0	0.025	-0.002	20.422	0.003	0.003	0.000	0.000	0.000	0.000
146	A	148	ARG	1	0.778	0.883	19.758	0.051	0.051	0.000	0.000	0.000	0.000
147	A	149	TYR	0	-0.034	-0.049	21.540	0.003	0.003	0.000	0.000	0.000	0.000
148	A	150	GLY	0	0.051	0.034	24.447	0.006	0.006	0.000	0.000	0.000	0.000
149	A	151	ARG	1	0.742	0.845	25.927	0.037	0.037	0.000	0.000	0.000	0.000
150	A	152	VAL	0	-0.001	-0.022	28.823	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	153	ASP	-1	-0.810	-0.884	30.011	-0.032	-0.032	0.000	0.000	0.000	0.000
152	A	154	LEU	0	-0.022	-0.008	30.967	0.001	0.001	0.000	0.000	0.000	0.000
153	A	155	MET	0	-0.022	-0.001	25.580	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	156	PRO	0	-0.018	-0.005	30.390	0.002	0.002	0.000	0.000	0.000	0.000
155	A	157	VAL	0	-0.022	-0.022	31.344	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	158	THR	0	-0.013	-0.028	33.235	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	159	VAL	0	0.028	-0.013	33.256	0.000	0.000	0.000	0.000	0.000	0.000
158	A	160	ASP	-1	-0.904	-0.921	35.514	-0.035	-0.035	0.000	0.000	0.000	0.000
159	A	161	GLU	-1	-0.870	-0.904	37.562	-0.030	-0.030	0.000	0.000	0.000	0.000
160	A	162	VAL	0	-0.019	0.003	33.189	0.000	0.000	0.000	0.000	0.000	0.000
161	A	163	PRO	0	0.021	0.012	34.840	0.002	0.002	0.000	0.000	0.000	0.000
162	A	164	PRO	0	0.040	0.006	35.723	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	165	GLU	-1	-0.841	-0.881	35.946	-0.032	-0.032	0.000	0.000	0.000	0.000
164	A	166	MET	0	-0.012	0.002	31.711	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	167	ALA	0	0.030	0.006	31.094	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	168	GLY	0	-0.019	-0.007	32.762	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	169	GLU	-1	-0.871	-0.922	34.958	-0.031	-0.031	0.000	0.000	0.000	0.000
168	A	170	PHE	0	-0.031	-0.018	31.599	0.001	0.001	0.000	0.000	0.000	0.000
169	A	171	GLU	-1	-0.695	-0.848	33.819	-0.037	-0.037	0.000	0.000	0.000	0.000
170	A	172	ARG	1	0.847	0.913	35.373	0.030	0.030	0.000	0.000	0.000	0.000
171	A	173	LEU	0	-0.068	-0.029	32.066	0.002	0.002	0.000	0.000	0.000	0.000
172	A	174	ILE	0	-0.019	-0.013	30.811	0.000	0.000	0.000	0.000	0.000	0.000
173	A	175	GLU	-1	-0.930	-0.975	34.556	-0.025	-0.025	0.000	0.000	0.000	0.000
174	A	176	ARG	1	0.727	0.834	37.447	0.029	0.029	0.000	0.000	0.000	0.000
175	A	177	TYR	0	-0.010	-0.010	35.779	0.001	0.001	0.000	0.000	0.000	0.000
176	A	178	ASP	-1	-0.926	-0.949	37.359	-0.018	-0.018	0.000	0.000	0.000	0.000
177	A	179	VAL	0	-0.022	-0.003	31.771	0.001	0.001	0.000	0.000	0.000	0.000
178	A	180	PRO	0	-0.027	-0.004	32.874	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	181	ILE	0	0.049	0.011	30.927	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	182	ASP	-1	-0.786	-0.846	27.814	-0.037	-0.037	0.000	0.000	0.000	0.000
181	A	183	GLU	-1	-0.895	-0.970	31.287	-0.027	-0.027	0.000	0.000	0.000	0.000
182	A	184	LYS	1	0.744	0.862	22.517	0.055	0.055	0.000	0.000	0.000	0.000
183	A	185	GLU	-1	-0.724	-0.849	26.529	-0.045	-0.045	0.000	0.000	0.000	0.000
184	A	186	GLU	-1	-0.764	-0.850	28.500	-0.035	-0.035	0.000	0.000	0.000	0.000
185	A	187	ARG	1	0.912	0.956	28.826	0.041	0.041	0.000	0.000	0.000	0.000
186	A	188	ILE	0	-0.057	-0.027	24.468	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	189	LEU	0	-0.017	-0.007	28.411	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	190	GLU	-1	-0.965	-0.982	31.214	-0.036	-0.036	0.000	0.000	0.000	0.000
189	A	191	ILE	0	-0.019	-0.010	27.983	0.000	0.000	0.000	0.000	0.000	0.000
190	A	192	LEU	0	-0.046	-0.024	26.482	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	193	ARG	1	0.728	0.818	30.524	0.035	0.035	0.000	0.000	0.000	0.000
192	A	194	GLU	-1	-0.882	-0.878	32.294	-0.045	-0.045	0.000	0.000	0.000	0.000
193	A	195	ASN	0	0.010	-0.013	28.690	0.000	0.000	0.000	0.000	0.000	0.000
194	A	196	PRO	0	0.070	0.061	29.525	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	197	TRP	0	-0.022	-0.021	26.676	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	198	THR	0	-0.056	-0.029	25.507	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	199	PRO	0	-0.025	-0.013	21.219	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	200	HIS	0	0.012	-0.020	19.054	0.008	0.008	0.000	0.000	0.000	0.000
199	A	201	ASP	-1	-0.790	-0.885	17.802	-0.099	-0.099	0.000	0.000	0.000	0.000
200	A	202	GLU	-1	-0.887	-0.936	19.764	-0.059	-0.059	0.000	0.000	0.000	0.000
201	A	203	ILE	0	0.041	0.022	23.354	0.004	0.004	0.000	0.000	0.000	0.000
202	A	204	ALA	0	-0.016	-0.007	20.403	0.004	0.004	0.000	0.000	0.000	0.000
203	A	205	ARG	1	0.795	0.870	20.032	0.089	0.089	0.000	0.000	0.000	0.000
204	A	206	ARG	1	0.710	0.817	24.071	0.057	0.057	0.000	0.000	0.000	0.000
205	A	207	LEU	0	-0.031	-0.004	25.632	0.004	0.004	0.000	0.000	0.000	0.000
206	A	208	GLY	0	-0.029	0.002	25.419	0.004	0.004	0.000	0.000	0.000	0.000
207	A	209	LEU	0	-0.031	-0.007	21.841	0.002	0.002	0.000	0.000	0.000	0.000
208	A	210	SER	0	-0.022	-0.050	16.554	-0.009	-0.009	0.000	0.000	0.000	0.000
209	A	211	VAL	0	0.029	-0.017	15.346	0.004	0.004	0.000	0.000	0.000	0.000
210	A	212	SER	0	-0.010	-0.007	14.273	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	213	GLU	-1	-0.829	-0.862	16.254	-0.065	-0.065	0.000	0.000	0.000	0.000
212	A	214	VAL	0	0.034	0.030	19.864	0.008	0.008	0.000	0.000	0.000	0.000
213	A	215	GLU	-1	-0.810	-0.890	15.912	-0.141	-0.141	0.000	0.000	0.000	0.000
214	A	216	GLY	0	0.049	0.038	18.857	0.007	0.007	0.000	0.000	0.000	0.000
215	A	217	GLU	-1	-0.804	-0.863	15.643	-0.117	-0.117	0.000	0.000	0.000	0.000
216	A	218	LYS	1	0.859	0.950	14.398	0.153	0.153	0.000	0.000	0.000	0.000
217	A	219	ASP	-1	-0.723	-0.858	20.178	-0.024	-0.024	0.000	0.000	0.000	0.000
218	A	220	PRO	0	0.025	0.012	23.041	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	221	GLU	-1	-0.905	-0.903	25.547	-0.012	-0.012	0.000	0.000	0.000	0.000
220	A	222	SER	0	-0.047	-0.021	20.461	0.000	0.000	0.000	0.000	0.000	0.000
221	A	223	SER	0	-0.017	-0.043	22.710	0.001	0.001	0.000	0.000	0.000	0.000
222	A	224	GLY	0	-0.004	-0.008	22.274	-0.006	-0.006	0.000	0.000	0.000	0.000
223	A	225	ILE	0	0.009	0.010	22.162	0.003	0.003	0.000	0.000	0.000	0.000
224	A	226	TYR	0	-0.057	-0.052	16.673	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	227	SER	0	-0.034	-0.001	21.893	0.003	0.003	0.000	0.000	0.000	0.000
226	A	228	LEU	0	0.060	0.038	23.896	0.004	0.004	0.000	0.000	0.000	0.000
227	A	229	TRP	0	0.030	-0.006	25.136	0.004	0.004	0.000	0.000	0.000	0.000
228	A	230	SER	0	-0.045	-0.039	23.598	0.001	0.001	0.000	0.000	0.000	0.000
229	A	231	ARG	1	0.711	0.806	26.117	0.040	0.040	0.000	0.000	0.000	0.000
230	A	232	VAL	0	-0.001	0.023	29.163	0.003	0.003	0.000	0.000	0.000	0.000
231	A	233	VAL	0	0.001	-0.017	27.826	0.002	0.002	0.000	0.000	0.000	0.000
232	A	234	VAL	0	-0.037	-0.020	27.615	0.002	0.002	0.000	0.000	0.000	0.000
233	A	235	ASN	0	-0.064	-0.028	30.403	0.005	0.005	0.000	0.000	0.000	0.000
234	A	236	ILE	0	-0.043	0.008	32.277	0.002	0.002	0.000	0.000	0.000	0.000
235	A	237	GLU	-1	-0.922	-0.955	33.845	-0.017	-0.017	0.000	0.000	0.000	0.000
236	A	238	TYR	0	0.006	-0.006	31.941	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	239	ASP	-1	-0.786	-0.864	35.175	-0.019	-0.019	0.000	0.000	0.000	0.000
238	A	240	GLU	-1	-0.762	-0.886	35.956	-0.019	-0.019	0.000	0.000	0.000	0.000
239	A	241	ARG	1	0.860	0.926	37.338	0.015	0.015	0.000	0.000	0.000	0.000
240	A	242	THR	0	0.007	-0.032	36.000	0.000	0.000	0.000	0.000	0.000	0.000
241	A	243	ALA	0	0.040	0.044	33.647	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	244	LYS	1	0.811	0.899	34.732	0.014	0.014	0.000	0.000	0.000	0.000
243	A	245	ARG	1	0.856	0.925	37.154	0.024	0.024	0.000	0.000	0.000	0.000
244	A	246	HIS	0	0.008	-0.004	33.062	0.001	0.001	0.000	0.000	0.000	0.000
245	A	247	VAL	0	0.004	-0.004	31.311	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	248	LYS	1	0.903	0.953	33.483	0.022	0.022	0.000	0.000	0.000	0.000
247	A	249	ARG	1	0.807	0.873	36.513	0.032	0.032	0.000	0.000	0.000	0.000
248	A	250	ARG	1	0.892	0.941	28.602	0.044	0.044	0.000	0.000	0.000	0.000
249	A	251	ASP	-1	-0.735	-0.842	31.841	-0.040	-0.040	0.000	0.000	0.000	0.000
250	A	252	ARG	1	0.756	0.849	33.718	0.029	0.029	0.000	0.000	0.000	0.000
251	A	253	LEU	0	0.009	0.007	34.406	0.000	0.000	0.000	0.000	0.000	0.000
252	A	254	LEU	0	-0.022	-0.007	28.666	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	255	GLU	-1	-0.819	-0.891	32.633	-0.045	-0.045	0.000	0.000	0.000	0.000
254	A	256	GLU	-1	-0.751	-0.844	35.358	-0.032	-0.032	0.000	0.000	0.000	0.000
255	A	257	LEU	0	-0.022	-0.021	31.780	0.000	0.000	0.000	0.000	0.000	0.000
256	A	258	TYR	0	-0.023	-0.041	27.449	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	259	GLU	-1	-0.955	-0.964	34.088	-0.031	-0.031	0.000	0.000	0.000	0.000
258	A	260	HIS	0	-0.037	-0.025	36.680	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	261	LEU	0	-0.023	-0.016	29.884	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	262	GLU	-1	-0.867	-0.954	33.538	-0.049	-0.049	0.000	0.000	0.000	0.000
261	A	263	GLU	-1	-0.889	-0.923	35.921	-0.034	-0.034	0.000	0.000	0.000	0.000
262	A	264	LEU	0	-0.043	-0.042	35.343	0.000	0.000	0.000	0.000	0.000	0.000
263	A	265	SER	0	-0.062	-0.014	33.655	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	266	GLU	-1	-0.944	-0.979	35.633	-0.033	-0.033	0.000	0.000	0.000	0.000
265	A	267	ARG	1	0.649	0.799	39.002	0.038	0.038	0.000	0.000	0.000	0.000
266	A	268	TYR	0	-0.092	-0.059	36.296	0.002	0.002	0.000	0.000	0.000	0.000
267	A	269	LEU	0	-0.082	-0.026	32.225	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:LEU)