FMO DATABASE

FMODB ID: LNZ49

Calculation Name: 3E9M-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3E9M

Chain ID: A

ChEMBL ID:

UniProt ID: Q837L0

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	321
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4877693.997235
FMO2-HF: Nuclear repulsion	4752509.664469
FMO2-HF: Total energy	-125184.332766
FMO2-MP2: Total energy	-125550.752487

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:1:LEU)

Summations of interaction energy for fragment #1(A:1: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.
-1.627	2.017	-0.031	-1.727	-1.887	-0.003

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.051 / q_NPA : -0.046

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	3	LYS	1	0.835	0.928	3.746	-0.600	2.855	-0.030	-1.695	-1.731	-0.003
4	A	4	ILE	0	0.001	0.032	6.685	-0.056	-0.056	0.000	0.000	0.000	0.000
5	A	5	ARG	1	0.842	0.888	9.521	0.401	0.401	0.000	0.000	0.000	0.000
6	A	6	TYR	0	0.008	-0.026	12.499	0.047	0.047	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.004	0.000	15.764	-0.036	-0.036	0.000	0.000	0.000	0.000
8	A	8	ILE	0	-0.068	-0.026	19.267	0.027	0.027	0.000	0.000	0.000	0.000
9	A	9	MET	0	0.020	0.016	22.094	-0.007	-0.007	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.012	-0.010	25.396	0.005	0.005	0.000	0.000	0.000	0.000
11	A	11	THR	0	-0.002	0.010	26.005	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.007	0.013	27.416	0.003	0.003	0.000	0.000	0.000	0.000
13	A	13	GLN	0	0.079	0.009	27.859	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	14	ILE	0	-0.001	0.000	25.628	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	15	VAL	0	0.003	0.016	22.646	0.004	0.004	0.000	0.000	0.000	0.000
16	A	16	PRO	0	0.022	0.005	22.443	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.849	0.895	22.041	-0.031	-0.031	0.000	0.000	0.000	0.000
18	A	18	PHE	0	0.024	0.025	18.605	0.005	0.005	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.021	-0.004	17.755	0.007	0.007	0.000	0.000	0.000	0.000
20	A	20	ALA	0	-0.034	-0.013	17.311	-0.011	-0.011	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.029	0.012	17.369	0.005	0.005	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.005	0.010	13.010	0.022	0.022	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.811	0.885	12.865	0.177	0.177	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.829	-0.877	12.665	0.086	0.086	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.087	-0.034	11.726	0.084	0.084	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.009	-0.001	8.356	-0.059	-0.059	0.000	0.000	0.000	0.000
27	A	27	GLN	0	-0.016	-0.032	4.067	-0.430	-0.241	-0.001	-0.032	-0.156	0.000
28	A	28	ALA	0	-0.003	0.034	7.702	-0.196	-0.196	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.886	-0.949	8.612	-0.930	-0.930	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.032	-0.019	11.232	0.038	0.038	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.962	0.972	12.159	0.364	0.364	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.051	0.040	15.470	0.000	0.000	0.000	0.000	0.000	0.000
33	A	33	ILE	0	-0.028	-0.002	19.084	0.020	0.020	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.012	0.014	22.537	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	35	SER	0	-0.060	-0.023	25.814	0.011	0.011	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.828	0.907	29.437	0.033	0.033	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.960	0.971	32.087	0.038	0.038	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.093	0.043	27.662	0.000	0.000	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.840	-0.914	29.176	-0.070	-0.070	0.000	0.000	0.000	0.000
40	A	40	ASN	0	-0.076	-0.032	30.697	0.003	0.003	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.040	0.009	26.463	0.003	0.003	0.000	0.000	0.000	0.000
42	A	42	GLN	0	0.047	0.015	25.871	0.002	0.002	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.928	0.982	26.542	0.042	0.042	0.000	0.000	0.000	0.000
44	A	44	MET	0	-0.007	-0.005	24.934	0.003	0.003	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.025	0.005	22.509	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.818	0.895	22.235	0.072	0.072	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.880	-0.922	23.853	-0.079	-0.079	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.010	0.002	20.807	0.003	0.003	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.017	0.026	18.133	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.038	-0.017	17.392	-0.028	-0.028	0.000	0.000	0.000	0.000
51	A	51	PRO	0	-0.025	-0.009	14.829	0.014	0.014	0.000	0.000	0.000	0.000
52	A	52	VAL	0	0.000	-0.008	17.947	0.011	0.011	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.007	0.006	20.442	0.011	0.011	0.000	0.000	0.000	0.000
54	A	54	TYR	0	-0.063	-0.043	20.304	0.003	0.003	0.000	0.000	0.000	0.000
55	A	55	GLY	0	-0.001	-0.021	25.911	0.006	0.006	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.067	-0.055	28.423	0.010	0.010	0.000	0.000	0.000	0.000
57	A	57	TYR	0	0.032	0.001	27.189	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.723	-0.872	26.339	-0.048	-0.048	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.836	-0.892	25.410	-0.091	-0.091	0.000	0.000	0.000	0.000
60	A	60	LEU	0	0.008	0.003	20.644	-0.010	-0.010	0.000	0.000	0.000	0.000
61	A	61	CYS	0	-0.083	-0.031	21.573	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.918	0.965	22.505	0.066	0.066	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.795	-0.866	17.980	-0.218	-0.218	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.896	-0.929	15.251	-0.278	-0.278	0.000	0.000	0.000	0.000
65	A	65	THR	0	-0.048	-0.050	13.083	-0.049	-0.049	0.000	0.000	0.000	0.000
66	A	66	ILE	0	-0.095	-0.036	13.548	-0.027	-0.027	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.766	-0.854	11.360	-0.245	-0.245	0.000	0.000	0.000	0.000
68	A	68	ILE	0	-0.009	-0.008	14.783	0.051	0.051	0.000	0.000	0.000	0.000
69	A	69	ILE	0	-0.012	-0.011	17.711	-0.028	-0.028	0.000	0.000	0.000	0.000
70	A	70	TYR	0	-0.038	-0.036	20.358	0.014	0.014	0.000	0.000	0.000	0.000
71	A	71	ILE	0	-0.016	-0.033	21.952	-0.015	-0.015	0.000	0.000	0.000	0.000
72	A	72	PRO	0	-0.001	-0.002	24.715	0.007	0.007	0.000	0.000	0.000	0.000
73	A	73	THR	0	-0.059	-0.031	27.529	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	74	TYR	0	-0.020	-0.009	30.514	0.005	0.005	0.000	0.000	0.000	0.000
75	A	75	ASN	0	0.049	0.008	33.875	0.001	0.001	0.000	0.000	0.000	0.000
76	A	76	GLN	0	0.086	0.058	35.410	0.002	0.002	0.000	0.000	0.000	0.000
77	A	77	GLY	0	-0.041	-0.010	34.448	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	HIS	1	0.872	0.951	30.334	-0.018	-0.018	0.000	0.000	0.000	0.000
79	A	79	TYR	0	0.092	0.030	31.418	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	80	SER	0	0.009	-0.006	32.778	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	81	ALA	0	-0.023	-0.014	29.462	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	82	ALA	0	0.058	0.017	27.871	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.836	0.917	28.137	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.043	-0.001	28.208	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.049	0.002	24.101	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.014	0.001	24.512	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	87	SER	0	-0.053	-0.042	26.018	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	88	GLN	0	-0.085	-0.041	24.800	-0.009	-0.009	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.050	0.028	23.116	-0.011	-0.011	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.790	0.895	17.988	0.095	0.095	0.000	0.000	0.000	0.000
91	A	91	PRO	0	0.024	0.018	17.612	0.008	0.008	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.015	-0.017	20.777	-0.015	-0.015	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.005	0.019	19.431	0.015	0.015	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.022	-0.011	22.649	-0.016	-0.016	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.846	-0.891	26.237	0.047	0.047	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.879	0.946	27.930	-0.039	-0.039	0.000	0.000	0.000	0.000
97	A	97	PRO	0	0.011	-0.029	31.124	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	98	PHE	0	-0.037	0.009	27.943	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	99	THR	0	-0.070	-0.045	31.985	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	100	LEU	0	0.020	0.024	35.140	0.002	0.002	0.000	0.000	0.000	0.000
101	A	101	ASN	0	0.028	-0.001	38.327	0.001	0.001	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.052	0.018	38.290	0.001	0.001	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.045	0.020	37.976	0.002	0.002	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.857	-0.919	36.462	0.013	0.013	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.003	-0.007	33.871	0.000	0.000	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.870	-0.932	33.396	0.041	0.041	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.774	-0.853	34.069	0.013	0.013	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.009	-0.003	30.385	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	109	PHE	0	0.032	-0.002	27.156	0.002	0.002	0.000	0.000	0.000	0.000
110	A	110	ALA	0	-0.028	-0.002	29.903	0.004	0.004	0.000	0.000	0.000	0.000
111	A	111	ILE	0	0.022	0.008	28.590	0.000	0.000	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.012	0.008	25.624	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	113	GLN	0	-0.031	-0.004	25.644	0.010	0.010	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.967	-0.977	27.495	0.015	0.015	0.000	0.000	0.000	0.000
115	A	115	GLN	0	-0.091	-0.050	25.031	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	116	GLY	0	-0.046	-0.001	23.538	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	117	VAL	0	-0.049	-0.032	20.553	0.008	0.008	0.000	0.000	0.000	0.000
118	A	118	PHE	0	-0.016	-0.022	19.314	0.009	0.009	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.014	0.000	21.339	-0.017	-0.017	0.000	0.000	0.000	0.000
120	A	120	MET	0	-0.049	-0.006	21.766	0.021	0.021	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.807	-0.885	24.639	0.048	0.048	0.000	0.000	0.000	0.000
122	A	122	ALA	0	-0.031	-0.029	24.033	0.011	0.011	0.000	0.000	0.000	0.000
123	A	123	GLN	0	-0.004	-0.008	24.429	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.865	0.916	23.208	-0.048	-0.048	0.000	0.000	0.000	0.000
125	A	125	SER	0	-0.033	-0.019	25.078	0.009	0.009	0.000	0.000	0.000	0.000
126	A	126	VAL	0	0.013	0.002	25.484	0.004	0.004	0.000	0.000	0.000	0.000
127	A	127	PHE	0	0.025	0.012	21.674	0.011	0.011	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.038	0.010	22.853	0.016	0.016	0.000	0.000	0.000	0.000
129	A	129	PRO	0	0.031	0.013	22.804	0.001	0.001	0.000	0.000	0.000	0.000
130	A	130	ILE	0	0.003	0.006	24.781	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	131	THR	0	0.018	-0.001	27.541	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	132	GLN	0	-0.009	0.004	24.391	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.859	0.952	27.781	-0.126	-0.126	0.000	0.000	0.000	0.000
134	A	134	VAL	0	0.005	0.008	30.194	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.854	0.926	29.053	-0.120	-0.120	0.000	0.000	0.000	0.000
136	A	136	ALA	0	-0.020	-0.013	29.900	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	137	THR	0	0.028	0.005	31.952	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	138	ILE	0	-0.033	-0.019	35.134	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	139	GLN	0	-0.064	-0.020	32.817	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.965	-0.967	33.807	0.102	0.102	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.004	0.002	36.786	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.019	0.012	38.406	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.034	-0.024	39.109	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	144	GLY	0	-0.051	-0.027	41.865	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.804	-0.859	42.748	0.057	0.057	0.000	0.000	0.000	0.000
146	A	146	ILE	0	0.029	0.001	40.473	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	147	LEU	0	0.008	0.028	43.979	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	148	TRP	0	-0.007	-0.003	45.953	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	149	VAL	0	0.040	0.029	40.572	0.002	0.002	0.000	0.000	0.000	0.000
150	A	150	GLN	0	0.008	0.008	42.354	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	151	SER	0	0.046	0.013	39.110	0.004	0.004	0.000	0.000	0.000	0.000
152	A	152	VAL	0	-0.012	0.017	41.244	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	153	THR	0	-0.065	-0.053	38.108	0.003	0.003	0.000	0.000	0.000	0.000
154	A	154	ALA	0	-0.018	0.002	40.926	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	155	TYR	0	-0.014	-0.011	37.060	0.001	0.001	0.000	0.000	0.000	0.000
156	A	156	PRO	0	-0.016	-0.001	42.045	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	157	ASN	0	-0.025	-0.030	43.472	0.000	0.000	0.000	0.000	0.000	0.000
158	A	158	VAL	0	0.031	0.008	41.651	0.001	0.001	0.000	0.000	0.000	0.000
159	A	159	ASP	-1	-0.872	-0.921	43.270	0.005	0.005	0.000	0.000	0.000	0.000
160	A	160	HIS	0	-0.003	0.004	37.442	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	161	ILE	0	-0.072	-0.043	37.767	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	162	PRO	0	0.002	0.002	40.268	0.001	0.001	0.000	0.000	0.000	0.000
163	A	163	TRP	0	-0.011	0.011	36.228	0.000	0.000	0.000	0.000	0.000	0.000
164	A	164	PHE	0	0.006	0.008	41.159	0.001	0.001	0.000	0.000	0.000	0.000
165	A	165	TYR	0	0.033	0.020	43.113	0.001	0.001	0.000	0.000	0.000	0.000
166	A	166	SER	0	-0.037	-0.033	44.271	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	167	ARG	1	0.858	0.909	43.980	-0.012	-0.012	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.864	-0.913	44.047	0.005	0.005	0.000	0.000	0.000	0.000
169	A	169	ALA	0	-0.063	-0.040	41.021	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.017	-0.017	38.640	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	GLY	0	0.064	0.010	39.350	0.002	0.002	0.000	0.000	0.000	0.000
172	A	172	GLY	0	0.046	0.016	41.976	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	173	ALA	0	-0.029	-0.023	41.377	0.002	0.002	0.000	0.000	0.000	0.000
174	A	174	LEU	0	-0.034	-0.019	40.767	0.003	0.003	0.000	0.000	0.000	0.000
175	A	175	HIS	0	-0.002	-0.006	38.869	0.002	0.002	0.000	0.000	0.000	0.000
176	A	176	GLY	0	-0.042	-0.009	36.986	0.002	0.002	0.000	0.000	0.000	0.000
177	A	177	SER	0	-0.054	-0.046	35.777	0.001	0.001	0.000	0.000	0.000	0.000
178	A	178	GLY	0	0.085	0.040	36.963	0.003	0.003	0.000	0.000	0.000	0.000
179	A	179	SER	0	0.024	0.008	32.985	0.002	0.002	0.000	0.000	0.000	0.000
180	A	180	TYR	0	0.036	0.002	28.002	0.006	0.006	0.000	0.000	0.000	0.000
181	A	181	PRO	0	0.013	0.024	33.531	0.006	0.006	0.000	0.000	0.000	0.000
182	A	182	LEU	0	0.056	0.038	36.340	0.003	0.003	0.000	0.000	0.000	0.000
183	A	183	GLN	0	-0.013	-0.004	31.498	0.005	0.005	0.000	0.000	0.000	0.000
184	A	184	TYR	0	-0.005	-0.021	30.207	0.005	0.005	0.000	0.000	0.000	0.000
185	A	185	LEU	0	-0.006	-0.027	32.981	0.005	0.005	0.000	0.000	0.000	0.000
186	A	186	GLN	0	0.008	0.002	35.123	0.001	0.001	0.000	0.000	0.000	0.000
187	A	187	TYR	0	-0.028	-0.018	26.574	0.004	0.004	0.000	0.000	0.000	0.000
188	A	188	VAL	0	-0.023	-0.023	31.806	0.006	0.006	0.000	0.000	0.000	0.000
189	A	189	LEU	0	0.036	0.015	33.558	0.001	0.001	0.000	0.000	0.000	0.000
190	A	190	GLY	0	-0.058	-0.005	34.648	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	191	LYS	1	0.867	0.944	35.617	-0.072	-0.072	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.912	-0.948	37.564	0.063	0.063	0.000	0.000	0.000	0.000
193	A	193	ILE	0	-0.035	-0.025	38.956	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	194	GLN	0	-0.020	-0.023	41.224	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.819	-0.917	44.354	0.033	0.033	0.000	0.000	0.000	0.000
196	A	196	VAL	0	-0.016	-0.005	44.100	0.002	0.002	0.000	0.000	0.000	0.000
197	A	197	THR	0	0.037	0.027	46.825	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	198	GLY	0	0.050	0.016	48.599	0.002	0.002	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.039	0.006	49.925	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	200	ALA	0	0.047	0.013	48.932	0.001	0.001	0.000	0.000	0.000	0.000
201	A	201	THR	0	-0.036	-0.017	50.239	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	202	TYR	0	-0.007	0.002	50.478	0.000	0.000	0.000	0.000	0.000	0.000
203	A	203	GLN	0	-0.014	0.005	52.194	0.000	0.000	0.000	0.000	0.000	0.000
204	A	204	GLN	0	0.019	-0.014	53.231	0.000	0.000	0.000	0.000	0.000	0.000
205	A	205	GLY	0	-0.007	0.009	52.467	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	206	ALA	0	-0.025	-0.017	49.857	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	207	THR	0	-0.052	-0.002	44.724	0.001	0.001	0.000	0.000	0.000	0.000
208	A	208	ASP	-1	-0.734	-0.849	45.287	0.020	0.020	0.000	0.000	0.000	0.000
209	A	209	SER	0	0.009	-0.013	46.111	0.001	0.001	0.000	0.000	0.000	0.000
210	A	210	GLN	0	-0.035	-0.025	46.881	0.001	0.001	0.000	0.000	0.000	0.000
211	A	211	CYS	0	0.024	0.024	44.546	0.000	0.000	0.000	0.000	0.000	0.000
212	A	212	ASN	0	-0.085	-0.040	46.362	0.001	0.001	0.000	0.000	0.000	0.000
213	A	213	LEU	0	0.030	0.013	43.050	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	214	ALA	0	0.007	0.011	46.707	0.001	0.001	0.000	0.000	0.000	0.000
215	A	215	LEU	0	-0.018	-0.014	42.293	0.000	0.000	0.000	0.000	0.000	0.000
216	A	216	LYS	1	0.812	0.900	45.929	-0.037	-0.037	0.000	0.000	0.000	0.000
217	A	217	PHE	0	0.005	-0.001	39.368	0.001	0.001	0.000	0.000	0.000	0.000
218	A	218	ALA	0	0.002	0.012	42.071	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	219	GLU	-1	-0.940	-0.998	42.466	0.060	0.060	0.000	0.000	0.000	0.000
220	A	220	GLY	0	-0.043	-0.010	45.409	0.000	0.000	0.000	0.000	0.000	0.000
221	A	221	THR	0	-0.042	-0.025	42.510	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	222	LEU	0	0.020	-0.004	45.593	0.000	0.000	0.000	0.000	0.000	0.000
223	A	223	GLY	0	0.034	-0.009	44.301	0.003	0.003	0.000	0.000	0.000	0.000
224	A	224	ASN	0	-0.045	-0.012	44.713	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	225	ILE	0	-0.007	0.001	39.960	0.002	0.002	0.000	0.000	0.000	0.000
226	A	226	PHE	0	-0.022	-0.014	43.389	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	227	ILE	0	0.015	0.019	40.345	0.002	0.002	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.033	-0.035	43.323	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	229	VAL	0	0.036	0.023	43.558	0.001	0.001	0.000	0.000	0.000	0.000
230	A	230	GLY	0	0.009	0.021	45.812	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	LEU	0	-0.060	-0.017	47.162	0.000	0.000	0.000	0.000	0.000	0.000
232	A	232	LYS	1	0.985	0.973	45.659	-0.020	-0.020	0.000	0.000	0.000	0.000
233	A	233	ILE	0	-0.073	-0.027	44.978	0.000	0.000	0.000	0.000	0.000	0.000
234	A	234	PRO	0	0.046	0.018	41.710	0.000	0.000	0.000	0.000	0.000	0.000
235	A	235	SER	0	-0.016	-0.007	38.204	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	236	GLU	-1	-0.955	-0.975	38.684	0.045	0.045	0.000	0.000	0.000	0.000
237	A	237	MET	0	0.000	0.014	35.639	0.000	0.000	0.000	0.000	0.000	0.000
238	A	238	THR	0	-0.037	-0.019	39.299	0.001	0.001	0.000	0.000	0.000	0.000
239	A	239	ILE	0	0.013	0.024	37.334	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	240	CYS	0	-0.022	-0.033	41.321	0.000	0.000	0.000	0.000	0.000	0.000
241	A	241	GLY	0	0.043	0.018	44.406	0.000	0.000	0.000	0.000	0.000	0.000
242	A	242	THR	0	-0.063	-0.058	45.205	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	243	LYS	1	0.809	0.890	45.172	-0.058	-0.058	0.000	0.000	0.000	0.000
244	A	244	GLY	0	0.064	0.053	44.287	0.001	0.001	0.000	0.000	0.000	0.000
245	A	245	GLN	0	-0.009	-0.007	42.475	0.000	0.000	0.000	0.000	0.000	0.000
246	A	246	ILE	0	0.013	0.005	36.158	0.002	0.002	0.000	0.000	0.000	0.000
247	A	247	VAL	0	0.004	0.013	39.578	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	248	ILE	0	-0.003	-0.008	33.722	0.002	0.002	0.000	0.000	0.000	0.000
249	A	249	PRO	0	0.047	0.026	35.170	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	250	ASN	0	-0.004	-0.013	33.643	0.001	0.001	0.000	0.000	0.000	0.000
251	A	251	PHE	0	0.061	0.027	32.523	0.003	0.003	0.000	0.000	0.000	0.000
252	A	252	TRP	0	0.040	0.003	30.198	0.007	0.007	0.000	0.000	0.000	0.000
253	A	253	LYS	1	0.824	0.906	28.125	-0.041	-0.041	0.000	0.000	0.000	0.000
254	A	254	THR	0	-0.027	0.007	29.175	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	255	ASP	-1	-0.804	-0.887	28.027	0.079	0.079	0.000	0.000	0.000	0.000
256	A	256	CYS	0	-0.063	-0.038	29.182	0.001	0.001	0.000	0.000	0.000	0.000
257	A	257	ALA	0	0.027	0.006	32.386	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	258	TYR	0	-0.002	-0.004	34.952	0.001	0.001	0.000	0.000	0.000	0.000
259	A	259	TYR	0	0.040	0.041	37.468	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	260	THR	0	-0.024	-0.004	39.316	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	261	ASP	-1	-0.756	-0.866	42.413	0.056	0.056	0.000	0.000	0.000	0.000
262	A	262	ALA	0	0.034	0.006	43.744	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	263	GLN	0	-0.137	-0.073	45.337	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	264	GLY	0	0.043	0.016	47.040	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	265	ASN	0	-0.134	-0.049	43.983	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	266	THR	0	-0.042	-0.030	41.723	0.002	0.002	0.000	0.000	0.000	0.000
267	A	267	VAL	0	-0.007	-0.011	37.848	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	268	LYS	1	0.922	0.956	34.313	-0.059	-0.059	0.000	0.000	0.000	0.000
269	A	269	TRP	0	-0.024	-0.017	32.122	0.004	0.004	0.000	0.000	0.000	0.000
270	A	270	SER	0	-0.014	-0.033	30.350	-0.008	-0.008	0.000	0.000	0.000	0.000
271	A	271	GLU	-1	-0.847	-0.917	25.678	0.135	0.135	0.000	0.000	0.000	0.000
272	A	272	GLN	0	-0.041	-0.034	24.930	-0.007	-0.007	0.000	0.000	0.000	0.000
273	A	273	PHE	0	-0.056	-0.020	21.740	0.017	0.017	0.000	0.000	0.000	0.000
274	A	274	THR	0	-0.025	-0.025	19.497	-0.007	-0.007	0.000	0.000	0.000	0.000
275	A	275	SER	0	-0.002	-0.001	19.600	-0.014	-0.014	0.000	0.000	0.000	0.000
276	A	276	GLU	-1	-0.760	-0.847	21.296	0.069	0.069	0.000	0.000	0.000	0.000
277	A	277	PHE	0	0.018	0.001	19.656	0.004	0.004	0.000	0.000	0.000	0.000
278	A	278	THR	0	0.038	0.014	15.206	0.011	0.011	0.000	0.000	0.000	0.000
279	A	279	TYR	0	0.023	0.008	16.880	0.028	0.028	0.000	0.000	0.000	0.000
280	A	280	GLU	-1	-0.811	-0.926	18.603	0.114	0.114	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.007	-0.002	14.086	0.015	0.015	0.000	0.000	0.000	0.000
282	A	282	ASN	0	-0.024	-0.020	12.953	0.040	0.040	0.000	0.000	0.000	0.000
283	A	283	HIS	0	0.023	0.036	14.213	0.093	0.093	0.000	0.000	0.000	0.000
284	A	284	VAL	0	0.053	0.017	16.388	0.016	0.016	0.000	0.000	0.000	0.000
285	A	285	ASN	0	0.007	0.003	11.308	-0.068	-0.068	0.000	0.000	0.000	0.000
286	A	286	GLN	0	-0.025	-0.016	12.884	0.087	0.087	0.000	0.000	0.000	0.000
287	A	287	CYS	0	-0.056	-0.024	13.827	-0.014	-0.014	0.000	0.000	0.000	0.000
288	A	288	LEU	0	0.019	0.015	13.380	-0.020	-0.020	0.000	0.000	0.000	0.000
289	A	289	GLN	0	-0.016	-0.015	7.368	-0.186	-0.186	0.000	0.000	0.000	0.000
290	A	290	ASP	-1	-0.896	-0.930	11.961	0.474	0.474	0.000	0.000	0.000	0.000
291	A	291	LYS	1	0.857	0.925	13.244	-0.277	-0.277	0.000	0.000	0.000	0.000
292	A	292	LYS	1	0.844	0.933	16.422	-0.351	-0.351	0.000	0.000	0.000	0.000
293	A	293	LEU	0	0.050	0.021	19.444	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	294	THR	0	-0.017	-0.009	22.176	-0.018	-0.018	0.000	0.000	0.000	0.000
295	A	295	SER	0	0.044	0.026	22.172	0.029	0.029	0.000	0.000	0.000	0.000
296	A	296	PRO	0	-0.002	-0.013	22.128	-0.015	-0.015	0.000	0.000	0.000	0.000
297	A	297	VAL	0	-0.005	0.005	24.109	-0.010	-0.010	0.000	0.000	0.000	0.000
298	A	298	MET	0	-0.020	-0.001	25.296	-0.012	-0.012	0.000	0.000	0.000	0.000
299	A	299	THR	0	0.013	0.008	26.599	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	300	LYS	1	0.951	0.973	28.531	-0.070	-0.070	0.000	0.000	0.000	0.000
301	A	301	GLU	-1	-0.869	-0.935	30.359	0.071	0.071	0.000	0.000	0.000	0.000
302	A	302	LEU	0	0.033	0.029	30.415	-0.006	-0.006	0.000	0.000	0.000	0.000
303	A	303	THR	0	0.025	0.014	30.392	-0.004	-0.004	0.000	0.000	0.000	0.000
304	A	304	ILE	0	-0.010	-0.009	32.685	-0.006	-0.006	0.000	0.000	0.000	0.000
305	A	305	ALA	0	0.001	0.003	35.338	-0.005	-0.005	0.000	0.000	0.000	0.000
306	A	306	THR	0	-0.047	-0.048	34.948	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	307	VAL	0	-0.016	-0.007	35.094	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	308	LYS	1	0.832	0.905	37.825	-0.042	-0.042	0.000	0.000	0.000	0.000
309	A	309	ILE	0	0.006	0.008	39.837	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	310	VAL	0	-0.016	-0.003	38.470	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	311	GLU	-1	-0.808	-0.907	40.514	0.020	0.020	0.000	0.000	0.000	0.000
312	A	312	SER	0	-0.060	-0.020	43.261	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	313	PHE	0	0.037	0.012	44.463	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	314	TYR	0	-0.072	-0.070	42.388	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	315	GLN	0	-0.052	-0.027	47.088	0.000	0.000	0.000	0.000	0.000	0.000
316	A	316	GLU	-1	-0.954	-0.967	49.326	0.022	0.022	0.000	0.000	0.000	0.000
317	A	317	TRP	0	-0.037	-0.031	45.996	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	318	PHE	0	-0.046	-0.013	49.353	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	319	ASP	-1	-0.757	-0.892	50.216	0.011	0.011	0.000	0.000	0.000	0.000
320	A	320	ASN	0	-0.129	-0.031	52.977	0.001	0.001	0.000	0.000	0.000	0.000
321	A	321	GLU	-1	-0.978	-0.975	53.577	0.010	0.010	0.000	0.000	0.000	0.000

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