FMO DATABASE

FMODB ID: 98492

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4878339.548921
FMO2-HF: Nuclear repulsion	4753153.906801
FMO2-HF: Total energy	-125185.64212
FMO2-MP2: Total energy	-125551.866783

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.
-0.883	0.454	0.039	-0.43	-0.946	0.002

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 : -0.026 / q_NPA : -0.038

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	0.794	0.889	3.546	-0.294	0.800	0.037	-0.379	-0.752	0.002
4	A	4	ILE	0	-0.017	0.015	6.816	0.432	0.432	0.000	0.000	0.000	0.000
5	A	5	ARG	1	0.853	0.898	9.253	0.149	0.149	0.000	0.000	0.000	0.000
6	A	6	TYR	0	0.008	-0.024	12.306	0.139	0.139	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.010	0.008	15.904	-0.002	-0.002	0.000	0.000	0.000	0.000
8	A	8	ILE	0	-0.063	-0.030	19.035	0.003	0.003	0.000	0.000	0.000	0.000
9	A	9	MET	0	0.008	0.008	22.505	0.013	0.013	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.011	-0.026	25.731	0.014	0.014	0.000	0.000	0.000	0.000
11	A	11	THR	0	-0.042	-0.020	26.666	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.030	0.034	28.535	0.006	0.006	0.000	0.000	0.000	0.000
13	A	13	GLN	0	0.063	0.004	28.450	-0.015	-0.015	0.000	0.000	0.000	0.000
14	A	14	ILE	0	0.008	0.010	25.976	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	15	VAL	0	0.015	0.019	23.186	-0.015	-0.015	0.000	0.000	0.000	0.000
16	A	16	PRO	0	0.019	-0.003	22.880	-0.022	-0.022	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.829	0.874	22.449	0.156	0.156	0.000	0.000	0.000	0.000
18	A	18	PHE	0	0.025	0.022	18.832	-0.020	-0.020	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.031	-0.001	18.264	-0.035	-0.035	0.000	0.000	0.000	0.000
20	A	20	ALA	0	-0.021	-0.002	17.469	-0.042	-0.042	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.038	0.008	17.279	-0.031	-0.031	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.007	0.005	13.265	-0.037	-0.037	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.805	0.901	13.006	0.288	0.288	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.806	-0.844	12.857	-0.357	-0.357	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.065	-0.034	12.359	-0.042	-0.042	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.016	0.005	7.838	-0.069	-0.069	0.000	0.000	0.000	0.000
27	A	27	GLN	0	-0.006	-0.024	3.560	0.135	0.378	0.002	-0.051	-0.194	0.000
28	A	28	ALA	0	-0.001	0.032	7.540	-0.018	-0.018	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.904	-0.953	9.441	-0.941	-0.941	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.045	-0.018	11.715	0.090	0.090	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.934	0.951	12.039	0.252	0.252	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.085	0.058	15.523	0.039	0.039	0.000	0.000	0.000	0.000
33	A	33	ILE	0	-0.061	-0.023	19.093	-0.011	-0.011	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.029	0.017	22.640	0.013	0.013	0.000	0.000	0.000	0.000
35	A	35	SER	0	-0.044	-0.017	25.991	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.810	0.892	29.746	0.068	0.068	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.955	0.953	31.865	0.074	0.074	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.063	0.053	27.437	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.852	-0.932	29.319	-0.077	-0.077	0.000	0.000	0.000	0.000
40	A	40	ASN	0	-0.056	-0.032	30.862	0.000	0.000	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.025	0.026	26.379	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	42	GLN	0	0.028	0.002	26.204	-0.010	-0.010	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.912	0.969	26.846	0.089	0.089	0.000	0.000	0.000	0.000
44	A	44	MET	0	0.007	0.005	25.275	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.040	0.019	22.701	-0.013	-0.013	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.837	0.911	22.482	0.098	0.098	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.853	-0.924	23.945	-0.128	-0.128	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.018	0.008	21.488	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.021	0.015	18.845	-0.035	-0.035	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.037	-0.013	17.860	-0.039	-0.039	0.000	0.000	0.000	0.000
51	A	51	PRO	0	-0.021	-0.012	14.877	0.036	0.036	0.000	0.000	0.000	0.000
52	A	52	VAL	0	0.016	0.011	17.875	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.011	-0.013	20.341	-0.012	-0.012	0.000	0.000	0.000	0.000
54	A	54	TYR	0	-0.077	-0.065	20.412	0.014	0.014	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.021	-0.005	26.065	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.083	-0.067	28.508	0.006	0.006	0.000	0.000	0.000	0.000
57	A	57	TYR	0	0.025	0.004	27.156	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.696	-0.841	26.383	-0.066	-0.066	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.830	-0.887	25.090	-0.067	-0.067	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.009	-0.004	20.661	0.000	0.000	0.000	0.000	0.000	0.000
61	A	61	CYS	0	-0.061	-0.019	21.572	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.906	0.954	22.312	0.038	0.038	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.795	-0.869	17.637	-0.110	-0.110	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.857	-0.904	15.232	-0.033	-0.033	0.000	0.000	0.000	0.000
65	A	65	THR	0	-0.050	-0.059	12.685	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	66	ILE	0	-0.092	-0.025	13.766	-0.054	-0.054	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.742	-0.840	11.640	-0.205	-0.205	0.000	0.000	0.000	0.000
68	A	68	ILE	0	-0.020	-0.016	15.195	0.025	0.025	0.000	0.000	0.000	0.000
69	A	69	ILE	0	-0.010	-0.003	17.645	-0.022	-0.022	0.000	0.000	0.000	0.000
70	A	70	TYR	0	-0.027	-0.021	20.759	0.006	0.006	0.000	0.000	0.000	0.000
71	A	71	ILE	0	0.009	-0.005	22.246	0.008	0.008	0.000	0.000	0.000	0.000
72	A	72	PRO	0	-0.013	-0.010	24.910	0.010	0.010	0.000	0.000	0.000	0.000
73	A	73	THR	0	-0.051	-0.029	27.773	0.005	0.005	0.000	0.000	0.000	0.000
74	A	74	TYR	0	-0.009	-0.003	30.825	0.001	0.001	0.000	0.000	0.000	0.000
75	A	75	ASN	0	0.047	0.015	34.180	0.001	0.001	0.000	0.000	0.000	0.000
76	A	76	GLN	0	0.100	0.053	35.421	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	77	GLY	0	-0.061	-0.028	34.171	0.003	0.003	0.000	0.000	0.000	0.000
78	A	78	HIS	1	0.816	0.926	30.513	0.095	0.095	0.000	0.000	0.000	0.000
79	A	79	TYR	0	0.089	0.027	31.015	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	80	SER	0	0.000	-0.001	32.333	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	81	ALA	0	-0.016	-0.013	29.210	0.002	0.002	0.000	0.000	0.000	0.000
82	A	82	ALA	0	0.060	0.020	27.521	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.824	0.904	28.103	0.040	0.040	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.041	0.002	28.410	0.005	0.005	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.028	-0.006	24.434	0.004	0.004	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.001	0.005	24.319	0.004	0.004	0.000	0.000	0.000	0.000
87	A	87	SER	0	-0.039	-0.039	26.266	0.009	0.009	0.000	0.000	0.000	0.000
88	A	88	GLN	0	-0.083	-0.043	24.977	0.010	0.010	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.050	0.034	23.229	0.003	0.003	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.767	0.880	18.756	0.089	0.089	0.000	0.000	0.000	0.000
91	A	91	PRO	0	0.023	0.023	17.655	0.002	0.002	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.018	-0.023	20.691	-0.016	-0.016	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.023	0.005	19.595	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.005	-0.012	22.428	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.882	-0.928	26.199	-0.142	-0.142	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.891	0.969	27.905	0.113	0.113	0.000	0.000	0.000	0.000
97	A	97	PRO	0	0.021	-0.010	30.975	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	98	PHE	0	-0.036	-0.012	27.110	0.001	0.001	0.000	0.000	0.000	0.000
99	A	99	THR	0	-0.048	-0.049	31.555	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.009	0.012	34.678	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	101	ASN	0	0.022	-0.005	37.682	0.005	0.005	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.051	0.020	37.465	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.023	0.005	37.472	0.000	0.000	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.824	-0.896	35.609	-0.050	-0.050	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.026	0.009	32.918	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.813	-0.899	32.379	-0.038	-0.038	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.781	-0.857	33.494	-0.037	-0.037	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.017	-0.002	29.624	0.001	0.001	0.000	0.000	0.000	0.000
109	A	109	PHE	0	0.052	0.004	25.918	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	110	ALA	0	-0.039	-0.002	29.246	0.004	0.004	0.000	0.000	0.000	0.000
111	A	111	ILE	0	0.022	0.005	28.554	0.005	0.005	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.013	-0.002	25.167	0.004	0.004	0.000	0.000	0.000	0.000
113	A	113	GLN	0	-0.044	-0.019	25.475	0.001	0.001	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.948	-0.956	27.420	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	115	GLN	0	-0.083	-0.061	25.341	0.010	0.010	0.000	0.000	0.000	0.000
116	A	116	GLY	0	-0.030	0.003	23.698	0.003	0.003	0.000	0.000	0.000	0.000
117	A	117	VAL	0	-0.042	-0.025	20.292	0.001	0.001	0.000	0.000	0.000	0.000
118	A	118	PHE	0	-0.004	-0.019	18.731	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.012	0.005	20.692	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	120	MET	0	-0.045	-0.009	21.274	0.000	0.000	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.776	-0.869	23.930	-0.096	-0.096	0.000	0.000	0.000	0.000
122	A	122	ALA	0	-0.029	-0.015	24.125	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	123	GLN	0	0.007	0.005	24.468	0.006	0.006	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.876	0.921	23.049	0.183	0.183	0.000	0.000	0.000	0.000
125	A	125	SER	0	-0.035	-0.015	24.868	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	126	VAL	0	0.022	0.019	24.886	0.002	0.002	0.000	0.000	0.000	0.000
127	A	127	PHE	0	0.032	0.014	21.190	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.040	0.001	22.405	-0.015	-0.015	0.000	0.000	0.000	0.000
129	A	129	PRO	0	0.027	0.010	22.518	0.013	0.013	0.000	0.000	0.000	0.000
130	A	130	ILE	0	0.001	0.012	24.499	0.011	0.011	0.000	0.000	0.000	0.000
131	A	131	THR	0	0.005	-0.009	27.065	0.011	0.011	0.000	0.000	0.000	0.000
132	A	132	GLN	0	-0.008	0.002	23.590	0.017	0.017	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.819	0.914	27.082	0.124	0.124	0.000	0.000	0.000	0.000
134	A	134	VAL	0	0.005	0.006	29.678	0.009	0.009	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.841	0.917	28.120	0.086	0.086	0.000	0.000	0.000	0.000
136	A	136	ALA	0	-0.023	-0.005	29.070	0.007	0.007	0.000	0.000	0.000	0.000
137	A	137	THR	0	0.036	0.006	31.040	0.006	0.006	0.000	0.000	0.000	0.000
138	A	138	ILE	0	-0.036	-0.018	34.241	0.005	0.005	0.000	0.000	0.000	0.000
139	A	139	GLN	0	-0.077	-0.034	31.398	0.004	0.004	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.964	-0.974	33.057	-0.060	-0.060	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.015	0.013	35.850	0.003	0.003	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.026	0.017	37.736	0.002	0.002	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.023	-0.010	38.060	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	GLY	0	-0.037	-0.017	41.088	0.002	0.002	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.800	-0.868	41.891	-0.036	-0.036	0.000	0.000	0.000	0.000
146	A	146	ILE	0	0.029	0.006	39.460	0.000	0.000	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.010	0.014	42.955	0.002	0.002	0.000	0.000	0.000	0.000
148	A	148	TRP	0	-0.019	-0.009	44.944	0.000	0.000	0.000	0.000	0.000	0.000
149	A	149	VAL	0	0.029	0.018	39.782	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	150	GLN	0	-0.002	0.011	41.764	0.004	0.004	0.000	0.000	0.000	0.000
151	A	151	SER	0	0.030	0.009	38.612	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	152	VAL	0	0.007	0.017	40.688	0.003	0.003	0.000	0.000	0.000	0.000
153	A	153	THR	0	-0.070	-0.055	38.333	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	154	ALA	0	-0.015	0.001	40.986	0.004	0.004	0.000	0.000	0.000	0.000
155	A	155	TYR	0	-0.016	-0.011	37.336	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	156	PRO	0	-0.018	-0.008	42.466	0.003	0.003	0.000	0.000	0.000	0.000
157	A	157	ASN	0	-0.022	-0.020	43.530	0.002	0.002	0.000	0.000	0.000	0.000
158	A	158	VAL	0	0.039	0.000	42.189	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	159	ASP	-1	-0.852	-0.912	43.317	-0.060	-0.060	0.000	0.000	0.000	0.000
160	A	160	HIS	0	-0.030	-0.001	38.004	0.002	0.002	0.000	0.000	0.000	0.000
161	A	161	ILE	0	-0.062	-0.033	37.524	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	162	PRO	0	0.015	0.004	40.695	0.002	0.002	0.000	0.000	0.000	0.000
163	A	163	TRP	0	-0.021	-0.006	36.343	0.003	0.003	0.000	0.000	0.000	0.000
164	A	164	PHE	0	0.019	0.024	41.364	0.002	0.002	0.000	0.000	0.000	0.000
165	A	165	TYR	0	0.012	0.010	43.252	0.001	0.001	0.000	0.000	0.000	0.000
166	A	166	SER	0	-0.030	-0.031	44.660	0.002	0.002	0.000	0.000	0.000	0.000
167	A	167	ARG	1	0.904	0.927	43.865	0.037	0.037	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.845	-0.901	43.518	-0.046	-0.046	0.000	0.000	0.000	0.000
169	A	169	ALA	0	-0.075	-0.039	41.522	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	170	GLY	0	-0.012	-0.036	39.140	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	171	GLY	0	0.020	0.024	39.536	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	172	GLY	0	0.028	0.016	41.979	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	173	ALA	0	-0.035	-0.028	41.261	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	174	LEU	0	-0.023	-0.024	40.321	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	175	HIS	0	0.013	-0.006	38.402	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	176	GLY	0	-0.010	0.004	36.757	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	177	SER	0	-0.056	-0.036	35.489	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	178	GLY	0	0.064	0.028	36.540	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	179	SER	0	0.039	0.013	32.821	0.001	0.001	0.000	0.000	0.000	0.000
180	A	180	TYR	0	-0.012	-0.015	27.762	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	181	PRO	0	-0.003	0.011	33.131	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	182	LEU	0	0.043	0.023	35.720	0.002	0.002	0.000	0.000	0.000	0.000
183	A	183	GLN	0	-0.028	-0.011	30.765	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	184	TYR	0	0.013	-0.015	30.093	0.003	0.003	0.000	0.000	0.000	0.000
185	A	185	LEU	0	0.012	-0.006	32.302	0.000	0.000	0.000	0.000	0.000	0.000
186	A	186	GLN	0	0.039	0.019	34.055	0.005	0.005	0.000	0.000	0.000	0.000
187	A	187	TYR	0	-0.019	-0.016	25.502	0.004	0.004	0.000	0.000	0.000	0.000
188	A	188	VAL	0	-0.018	-0.016	30.970	0.001	0.001	0.000	0.000	0.000	0.000
189	A	189	LEU	0	0.036	0.011	32.711	0.003	0.003	0.000	0.000	0.000	0.000
190	A	190	GLY	0	-0.043	-0.003	33.292	0.004	0.004	0.000	0.000	0.000	0.000
191	A	191	LYS	1	0.833	0.921	34.230	0.052	0.052	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.904	-0.945	36.930	-0.043	-0.043	0.000	0.000	0.000	0.000
193	A	193	ILE	0	-0.028	-0.023	37.834	0.002	0.002	0.000	0.000	0.000	0.000
194	A	194	GLN	0	-0.020	-0.019	40.181	0.002	0.002	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.818	-0.898	43.250	-0.028	-0.028	0.000	0.000	0.000	0.000
196	A	196	VAL	0	-0.036	-0.023	43.193	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	197	THR	0	0.045	0.029	46.024	0.002	0.002	0.000	0.000	0.000	0.000
198	A	198	GLY	0	0.036	-0.003	47.834	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.045	-0.003	49.442	0.002	0.002	0.000	0.000	0.000	0.000
200	A	200	ALA	0	0.045	0.013	48.730	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	201	THR	0	-0.058	-0.027	50.370	0.002	0.002	0.000	0.000	0.000	0.000
202	A	202	TYR	0	-0.027	-0.029	50.374	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	203	GLN	0	-0.032	-0.013	52.010	0.001	0.001	0.000	0.000	0.000	0.000
204	A	204	GLN	0	0.024	-0.002	53.220	0.000	0.000	0.000	0.000	0.000	0.000
205	A	205	GLY	0	-0.015	-0.002	53.021	0.000	0.000	0.000	0.000	0.000	0.000
206	A	206	ALA	0	-0.025	0.000	49.994	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	207	THR	0	-0.043	-0.026	45.154	0.001	0.001	0.000	0.000	0.000	0.000
208	A	208	ASP	-1	-0.727	-0.844	44.711	-0.052	-0.052	0.000	0.000	0.000	0.000
209	A	209	SER	0	0.012	0.003	46.005	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	210	GLN	0	-0.025	-0.017	47.221	0.000	0.000	0.000	0.000	0.000	0.000
211	A	211	CYS	0	-0.009	0.029	44.002	0.002	0.002	0.000	0.000	0.000	0.000
212	A	212	ASN	0	-0.076	-0.047	46.185	0.000	0.000	0.000	0.000	0.000	0.000
213	A	213	LEU	0	0.037	0.028	42.709	0.001	0.001	0.000	0.000	0.000	0.000
214	A	214	ALA	0	-0.015	-0.001	46.112	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	215	LEU	0	-0.031	-0.017	41.449	0.000	0.000	0.000	0.000	0.000	0.000
216	A	216	LYS	1	0.819	0.900	44.685	0.031	0.031	0.000	0.000	0.000	0.000
217	A	217	PHE	0	-0.011	-0.013	38.289	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	218	ALA	0	0.034	0.021	40.612	0.002	0.002	0.000	0.000	0.000	0.000
219	A	219	GLU	-1	-0.946	-0.994	41.209	-0.034	-0.034	0.000	0.000	0.000	0.000
220	A	220	GLY	0	-0.035	-0.001	44.077	0.000	0.000	0.000	0.000	0.000	0.000
221	A	221	THR	0	-0.030	-0.025	41.705	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	222	LEU	0	0.008	-0.005	44.824	0.000	0.000	0.000	0.000	0.000	0.000
223	A	223	GLY	0	0.030	-0.009	43.706	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	224	ASN	0	-0.053	-0.016	44.297	0.003	0.003	0.000	0.000	0.000	0.000
225	A	225	ILE	0	0.028	0.011	39.632	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	226	PHE	0	-0.010	0.001	43.339	0.003	0.003	0.000	0.000	0.000	0.000
227	A	227	ILE	0	0.007	0.013	39.905	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.026	-0.027	43.325	0.004	0.004	0.000	0.000	0.000	0.000
229	A	229	VAL	0	0.050	0.026	44.036	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	230	GLY	0	-0.002	0.012	46.088	0.003	0.003	0.000	0.000	0.000	0.000
231	A	231	LEU	0	-0.046	-0.016	47.342	0.001	0.001	0.000	0.000	0.000	0.000
232	A	232	LYS	1	0.964	0.972	45.950	0.052	0.052	0.000	0.000	0.000	0.000
233	A	233	ILE	0	-0.040	-0.016	44.984	0.000	0.000	0.000	0.000	0.000	0.000
234	A	234	PRO	0	0.023	0.003	42.035	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	235	SER	0	-0.003	0.011	38.629	0.002	0.002	0.000	0.000	0.000	0.000
236	A	236	GLU	-1	-0.940	-0.974	38.545	-0.071	-0.071	0.000	0.000	0.000	0.000
237	A	237	MET	0	-0.024	0.011	34.944	0.002	0.002	0.000	0.000	0.000	0.000
238	A	238	THR	0	-0.014	-0.015	38.967	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	239	ILE	0	0.016	0.014	36.793	0.001	0.001	0.000	0.000	0.000	0.000
240	A	240	CYS	0	0.001	-0.009	40.589	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	241	GLY	0	0.055	0.020	43.744	0.001	0.001	0.000	0.000	0.000	0.000
242	A	242	THR	0	-0.069	-0.056	44.601	0.000	0.000	0.000	0.000	0.000	0.000
243	A	243	LYS	1	0.795	0.889	44.386	0.037	0.037	0.000	0.000	0.000	0.000
244	A	244	GLY	0	0.060	0.039	43.059	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	245	GLN	0	-0.014	-0.008	41.836	0.001	0.001	0.000	0.000	0.000	0.000
246	A	246	ILE	0	-0.001	-0.004	35.473	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	247	VAL	0	0.022	0.026	39.382	0.001	0.001	0.000	0.000	0.000	0.000
248	A	248	ILE	0	0.018	-0.001	33.556	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	249	PRO	0	0.046	0.021	35.958	0.000	0.000	0.000	0.000	0.000	0.000
250	A	250	ASN	0	-0.044	-0.034	33.727	-0.007	-0.007	0.000	0.000	0.000	0.000
251	A	251	PHE	0	0.076	0.027	32.348	-0.009	-0.009	0.000	0.000	0.000	0.000
252	A	252	TRP	0	0.044	0.003	30.063	-0.006	-0.006	0.000	0.000	0.000	0.000
253	A	253	LYS	1	0.820	0.914	27.957	0.097	0.097	0.000	0.000	0.000	0.000
254	A	254	THR	0	-0.006	0.025	29.025	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	255	ASP	-1	-0.697	-0.824	28.301	-0.120	-0.120	0.000	0.000	0.000	0.000
256	A	256	CYS	0	-0.097	-0.048	29.376	0.003	0.003	0.000	0.000	0.000	0.000
257	A	257	ALA	0	0.020	0.010	32.206	0.000	0.000	0.000	0.000	0.000	0.000
258	A	258	TYR	0	0.008	-0.002	34.984	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	259	TYR	0	0.022	0.021	37.144	0.002	0.002	0.000	0.000	0.000	0.000
260	A	260	THR	0	-0.029	-0.009	39.031	0.001	0.001	0.000	0.000	0.000	0.000
261	A	261	ASP	-1	-0.735	-0.846	42.025	-0.045	-0.045	0.000	0.000	0.000	0.000
262	A	262	ALA	0	0.023	-0.003	43.336	0.001	0.001	0.000	0.000	0.000	0.000
263	A	263	GLN	0	-0.125	-0.062	44.852	0.004	0.004	0.000	0.000	0.000	0.000
264	A	264	GLY	0	0.022	0.020	46.739	0.002	0.002	0.000	0.000	0.000	0.000
265	A	265	ASN	0	-0.115	-0.052	43.869	0.001	0.001	0.000	0.000	0.000	0.000
266	A	266	THR	0	-0.049	-0.043	41.793	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	267	VAL	0	-0.004	-0.010	37.817	0.000	0.000	0.000	0.000	0.000	0.000
268	A	268	LYS	1	0.795	0.897	33.198	0.095	0.095	0.000	0.000	0.000	0.000
269	A	269	TRP	0	0.000	-0.002	31.933	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	270	SER	0	-0.017	-0.057	30.410	0.003	0.003	0.000	0.000	0.000	0.000
271	A	271	GLU	-1	-0.808	-0.885	25.510	-0.129	-0.129	0.000	0.000	0.000	0.000
272	A	272	GLN	0	-0.065	-0.046	24.892	0.003	0.003	0.000	0.000	0.000	0.000
273	A	273	PHE	0	-0.048	-0.023	21.534	-0.017	-0.017	0.000	0.000	0.000	0.000
274	A	274	THR	0	-0.030	-0.035	19.966	0.018	0.018	0.000	0.000	0.000	0.000
275	A	275	SER	0	-0.010	0.001	19.969	0.020	0.020	0.000	0.000	0.000	0.000
276	A	276	GLU	-1	-0.722	-0.824	21.212	-0.195	-0.195	0.000	0.000	0.000	0.000
277	A	277	PHE	0	0.001	-0.001	19.935	0.008	0.008	0.000	0.000	0.000	0.000
278	A	278	THR	0	0.022	-0.013	15.569	-0.014	-0.014	0.000	0.000	0.000	0.000
279	A	279	TYR	0	0.002	0.003	16.644	-0.043	-0.043	0.000	0.000	0.000	0.000
280	A	280	GLU	-1	-0.802	-0.918	18.152	-0.213	-0.213	0.000	0.000	0.000	0.000
281	A	281	ILE	0	0.005	0.010	14.343	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	282	ASN	0	-0.031	-0.030	12.870	-0.033	-0.033	0.000	0.000	0.000	0.000
283	A	283	HIS	0	0.018	0.031	13.643	-0.026	-0.026	0.000	0.000	0.000	0.000
284	A	284	VAL	0	0.022	0.006	15.805	0.021	0.021	0.000	0.000	0.000	0.000
285	A	285	ASN	0	0.016	0.003	10.502	0.063	0.063	0.000	0.000	0.000	0.000
286	A	286	GLN	0	-0.021	-0.019	11.585	0.025	0.025	0.000	0.000	0.000	0.000
287	A	287	CYS	0	-0.070	-0.034	12.704	0.069	0.069	0.000	0.000	0.000	0.000
288	A	288	LEU	0	0.020	0.016	12.640	0.044	0.044	0.000	0.000	0.000	0.000
289	A	289	GLN	0	-0.015	-0.009	6.469	0.053	0.053	0.000	0.000	0.000	0.000
290	A	290	ASP	-1	-0.875	-0.923	11.030	-0.019	-0.019	0.000	0.000	0.000	0.000
291	A	291	LYS	1	0.854	0.922	13.068	-0.071	-0.071	0.000	0.000	0.000	0.000
292	A	292	LYS	1	0.853	0.941	15.845	0.090	0.090	0.000	0.000	0.000	0.000
293	A	293	LEU	0	0.048	0.023	18.645	-0.017	-0.017	0.000	0.000	0.000	0.000
294	A	294	THR	0	-0.023	-0.018	21.349	-0.003	-0.003	0.000	0.000	0.000	0.000
295	A	295	SER	0	0.039	0.032	20.955	0.000	0.000	0.000	0.000	0.000	0.000
296	A	296	PRO	0	-0.011	-0.012	20.772	0.010	0.010	0.000	0.000	0.000	0.000
297	A	297	VAL	0	-0.025	-0.001	23.009	0.007	0.007	0.000	0.000	0.000	0.000
298	A	298	MET	0	-0.048	-0.019	24.151	0.006	0.006	0.000	0.000	0.000	0.000
299	A	299	THR	0	0.049	0.017	25.434	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	300	LYS	1	0.948	0.967	27.358	0.038	0.038	0.000	0.000	0.000	0.000
301	A	301	GLU	-1	-0.849	-0.924	29.149	-0.047	-0.047	0.000	0.000	0.000	0.000
302	A	302	LEU	0	0.025	0.032	29.196	0.001	0.001	0.000	0.000	0.000	0.000
303	A	303	THR	0	0.013	-0.004	29.379	0.000	0.000	0.000	0.000	0.000	0.000
304	A	304	ILE	0	-0.027	-0.013	31.538	0.002	0.002	0.000	0.000	0.000	0.000
305	A	305	ALA	0	0.011	0.007	34.237	0.003	0.003	0.000	0.000	0.000	0.000
306	A	306	THR	0	-0.050	-0.036	33.873	0.000	0.000	0.000	0.000	0.000	0.000
307	A	307	VAL	0	-0.008	-0.005	34.246	0.001	0.001	0.000	0.000	0.000	0.000
308	A	308	LYS	1	0.794	0.879	36.973	0.041	0.041	0.000	0.000	0.000	0.000
309	A	309	ILE	0	0.013	0.019	38.761	0.002	0.002	0.000	0.000	0.000	0.000
310	A	310	VAL	0	-0.016	-0.003	37.797	0.001	0.001	0.000	0.000	0.000	0.000
311	A	311	GLU	-1	-0.810	-0.909	40.252	-0.051	-0.051	0.000	0.000	0.000	0.000
312	A	312	SER	0	-0.058	-0.023	42.726	0.003	0.003	0.000	0.000	0.000	0.000
313	A	313	PHE	0	0.048	0.024	43.807	0.001	0.001	0.000	0.000	0.000	0.000
314	A	314	TYR	0	-0.050	-0.066	41.968	0.000	0.000	0.000	0.000	0.000	0.000
315	A	315	GLN	0	-0.053	-0.033	46.440	0.001	0.001	0.000	0.000	0.000	0.000
316	A	316	GLU	-1	-0.905	-0.950	48.746	-0.033	-0.033	0.000	0.000	0.000	0.000
317	A	317	TRP	0	-0.072	-0.030	45.905	0.000	0.000	0.000	0.000	0.000	0.000
318	A	318	PHE	0	-0.041	-0.029	48.991	0.001	0.001	0.000	0.000	0.000	0.000
319	A	319	ASP	-1	-0.796	-0.892	49.399	-0.034	-0.034	0.000	0.000	0.000	0.000
320	A	320	ASN	0	-0.103	-0.030	52.229	0.001	0.001	0.000	0.000	0.000	0.000
321	A	321	GLU	-1	-0.973	-0.975	53.095	-0.022	-0.022	0.000	0.000	0.000	0.000

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