FMO DATABASE

FMODB ID: K9QN3

Calculation Name: 3TG9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3TG9

Chain ID: A

ChEMBL ID:

UniProt ID: Q9KAM0

Base Structure: X-ray

Registration Date: 2023-06-26

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	322
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5092061.646263
FMO2-HF: Nuclear repulsion	4963956.455415
FMO2-HF: Total energy	-128105.190849
FMO2-MP2: Total energy	-128475.317798

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:MET)

Summations of interaction energy for fragment #1(A:1:MET)

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.
-4.03	-1.012	0.104	-1.432	-1.689	-0.003

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.012 / q_NPA : -0.017

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	ASN	0	0.029	-0.005	3.077	-3.649	-0.872	0.105	-1.401	-1.481	-0.003
4	A	4	HIS	0	0.056	0.008	5.610	0.447	0.447	0.000	0.000	0.000	0.000
5	A	5	LEU	0	0.041	0.034	9.076	0.225	0.225	0.000	0.000	0.000	0.000
6	A	6	HIS	0	0.071	0.033	4.385	-0.581	-0.340	-0.001	-0.031	-0.208	0.000
7	A	7	THR	0	-0.033	-0.009	9.451	0.160	0.160	0.000	0.000	0.000	0.000
8	A	8	ILE	0	0.041	0.049	11.878	0.104	0.104	0.000	0.000	0.000	0.000
9	A	9	MET	0	-0.017	-0.014	11.795	0.038	0.038	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.876	-0.942	11.211	0.108	0.108	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.932	-0.962	14.350	-0.186	-0.186	0.000	0.000	0.000	0.000
12	A	12	TRP	0	-0.038	-0.017	17.268	0.032	0.032	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.791	0.894	17.151	0.012	0.012	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.024	0.017	16.191	0.008	0.008	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.067	-0.045	15.337	0.043	0.043	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.028	-0.004	14.441	-0.030	-0.030	0.000	0.000	0.000	0.000
17	A	17	THR	0	-0.029	-0.022	10.547	0.064	0.064	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.000	0.005	11.587	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.026	-0.018	11.169	-0.102	-0.102	0.000	0.000	0.000	0.000
20	A	20	MET	0	-0.023	0.004	12.490	0.025	0.025	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.848	0.919	13.231	0.193	0.193	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.941	0.978	14.361	0.580	0.580	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.083	0.043	16.901	0.000	0.000	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.869	-0.941	18.835	-0.197	-0.197	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.935	-0.954	13.190	-0.433	-0.433	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.048	-0.037	9.878	0.042	0.042	0.000	0.000	0.000	0.000
27	A	27	PRO	0	0.006	0.002	11.679	-0.072	-0.072	0.000	0.000	0.000	0.000
28	A	28	PHE	0	-0.037	-0.007	6.762	-0.167	-0.167	0.000	0.000	0.000	0.000
29	A	29	ILE	0	0.037	-0.002	7.472	0.236	0.236	0.000	0.000	0.000	0.000
30	A	30	ALA	0	-0.049	-0.014	6.446	-0.471	-0.471	0.000	0.000	0.000	0.000
31	A	31	SER	0	0.051	0.025	7.562	-0.010	-0.010	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.020	0.008	9.002	0.252	0.252	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.060	0.037	11.749	-0.079	-0.079	0.000	0.000	0.000	0.000
34	A	34	PHE	0	-0.056	-0.024	14.155	0.063	0.063	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.133	0.084	16.264	-0.046	-0.046	0.000	0.000	0.000	0.000
36	A	36	ASN	0	0.015	0.002	17.840	-0.036	-0.036	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.786	0.850	20.112	-0.065	-0.065	0.000	0.000	0.000	0.000
38	A	38	ALA	0	-0.015	0.002	21.728	0.015	0.015	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.932	-0.970	21.729	0.168	0.168	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.867	0.941	18.361	-0.269	-0.269	0.000	0.000	0.000	0.000
41	A	41	ILE	0	0.026	0.022	16.455	0.051	0.051	0.000	0.000	0.000	0.000
42	A	42	PRO	0	-0.034	-0.036	12.018	-0.040	-0.040	0.000	0.000	0.000	0.000
43	A	43	ASN	0	-0.040	-0.022	12.953	-0.052	-0.052	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.844	-0.948	9.649	0.339	0.339	0.000	0.000	0.000	0.000
45	A	45	HIS	0	0.046	0.016	5.033	0.308	0.308	0.000	0.000	0.000	0.000
46	A	46	HIS	0	-0.131	-0.072	10.082	-0.081	-0.081	0.000	0.000	0.000	0.000
47	A	47	THR	0	-0.041	-0.010	13.185	0.033	0.033	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.826	0.917	15.194	-0.073	-0.073	0.000	0.000	0.000	0.000
49	A	49	PHE	0	0.001	-0.013	14.639	0.019	0.019	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.052	0.037	20.070	-0.011	-0.011	0.000	0.000	0.000	0.000
51	A	51	ILE	0	-0.021	-0.015	21.695	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.075	0.049	24.303	-0.009	-0.009	0.000	0.000	0.000	0.000
53	A	53	SER	0	0.051	0.000	27.989	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.022	0.002	25.881	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	55	CYS	0	-0.035	0.016	26.929	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.791	0.895	28.452	0.042	0.042	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.029	0.023	26.715	0.002	0.002	0.000	0.000	0.000	0.000
58	A	58	PHE	0	-0.006	-0.024	24.473	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	THR	0	-0.031	-0.030	30.389	0.003	0.003	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.025	0.019	33.580	0.003	0.003	0.000	0.000	0.000	0.000
61	A	61	ILE	0	0.011	0.013	29.298	0.001	0.001	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.024	0.017	33.590	0.002	0.002	0.000	0.000	0.000	0.000
63	A	63	ILE	0	-0.001	0.001	35.403	0.002	0.002	0.000	0.000	0.000	0.000
64	A	64	CYS	0	-0.049	-0.026	36.349	0.001	0.001	0.000	0.000	0.000	0.000
65	A	65	GLN	0	-0.012	-0.002	32.848	0.005	0.005	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.016	0.004	37.951	0.002	0.002	0.000	0.000	0.000	0.000
67	A	67	VAL	0	-0.034	-0.023	41.176	0.002	0.002	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.859	-0.924	38.037	-0.049	-0.049	0.000	0.000	0.000	0.000
69	A	69	ALA	0	-0.078	-0.040	41.401	0.001	0.001	0.000	0.000	0.000	0.000
70	A	70	GLY	0	-0.028	-0.005	43.070	0.002	0.002	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.875	0.935	44.276	0.021	0.021	0.000	0.000	0.000	0.000
72	A	72	LEU	0	0.023	0.009	43.029	0.001	0.001	0.000	0.000	0.000	0.000
73	A	73	SER	0	0.015	0.014	46.111	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	74	PHE	0	0.063	0.013	40.393	0.001	0.001	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.878	-0.964	45.527	-0.034	-0.034	0.000	0.000	0.000	0.000
76	A	76	THR	0	-0.035	-0.008	47.924	0.001	0.001	0.000	0.000	0.000	0.000
77	A	77	PRO	0	-0.001	0.005	48.785	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	LEU	0	0.041	0.011	45.979	0.001	0.001	0.000	0.000	0.000	0.000
79	A	79	SER	0	-0.021	-0.018	49.384	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.911	-0.951	51.200	-0.018	-0.018	0.000	0.000	0.000	0.000
81	A	81	TRP	0	-0.039	-0.030	47.713	0.001	0.001	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.035	-0.015	45.460	0.001	0.001	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.904	-0.944	49.743	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.078	-0.039	49.651	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	PRO	0	0.015	0.004	51.363	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	86	PHE	0	0.044	0.011	48.463	0.000	0.000	0.000	0.000	0.000	0.000
87	A	87	PRO	0	0.004	-0.013	51.959	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	88	ASN	0	-0.039	-0.028	53.690	0.000	0.000	0.000	0.000	0.000	0.000
89	A	89	VAL	0	-0.011	0.019	47.369	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	90	THR	0	-0.019	0.010	47.264	0.002	0.002	0.000	0.000	0.000	0.000
91	A	91	ILE	0	0.036	0.012	42.736	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	92	HIS	0	0.078	0.050	43.208	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	93	HIS	0	0.054	0.035	43.143	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.046	-0.003	42.030	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.021	0.001	37.885	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	96	THR	0	-0.009	-0.014	38.331	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	97	HIS	0	-0.019	0.008	35.777	0.002	0.002	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.037	-0.001	41.264	0.001	0.001	0.000	0.000	0.000	0.000
99	A	99	SER	0	0.004	0.003	44.709	0.001	0.001	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.060	0.027	46.319	0.002	0.002	0.000	0.000	0.000	0.000
101	A	101	VAL	0	-0.021	-0.018	45.005	0.002	0.002	0.000	0.000	0.000	0.000
102	A	102	PRO	0	-0.027	-0.013	46.571	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.730	-0.871	41.102	-0.024	-0.024	0.000	0.000	0.000	0.000
104	A	104	TYR	0	-0.094	-0.074	36.981	0.003	0.003	0.000	0.000	0.000	0.000
105	A	105	PHE	0	-0.019	-0.017	35.412	0.002	0.002	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.942	-0.936	39.479	-0.018	-0.018	0.000	0.000	0.000	0.000
107	A	114	GLU	-1	-0.866	-0.917	36.186	0.015	0.015	0.000	0.000	0.000	0.000
108	A	115	ASP	-1	-0.812	-0.910	38.797	0.004	0.004	0.000	0.000	0.000	0.000
109	A	116	LEU	0	-0.049	-0.013	39.503	0.001	0.001	0.000	0.000	0.000	0.000
110	A	117	TRP	0	-0.036	-0.028	35.785	0.000	0.000	0.000	0.000	0.000	0.000
111	A	118	LYS	1	0.801	0.922	40.941	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	119	ASP	-1	-0.891	-0.944	43.260	0.007	0.007	0.000	0.000	0.000	0.000
113	A	120	VAL	0	-0.038	-0.020	42.775	0.001	0.001	0.000	0.000	0.000	0.000
114	A	121	PRO	0	0.010	0.000	41.774	0.001	0.001	0.000	0.000	0.000	0.000
115	A	122	MET	0	0.057	0.057	34.617	0.000	0.000	0.000	0.000	0.000	0.000
116	A	123	TYR	0	-0.005	-0.020	37.331	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	124	HIS	0	-0.048	-0.044	38.351	0.001	0.001	0.000	0.000	0.000	0.000
118	A	125	LEU	0	-0.035	0.010	38.252	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	126	ARG	1	0.830	0.887	35.280	-0.023	-0.023	0.000	0.000	0.000	0.000
120	A	127	ARG	1	0.844	0.902	37.749	0.000	0.000	0.000	0.000	0.000	0.000
121	A	128	LEU	0	0.067	0.057	36.568	0.000	0.000	0.000	0.000	0.000	0.000
122	A	129	LYS	1	0.903	0.944	40.282	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	130	ASP	-1	-0.824	-0.911	41.688	0.004	0.004	0.000	0.000	0.000	0.000
124	A	131	PHE	0	0.055	0.014	36.729	0.001	0.001	0.000	0.000	0.000	0.000
125	A	132	LEU	0	0.002	0.018	42.874	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	133	PRO	0	-0.020	-0.009	46.069	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	134	LEU	0	-0.037	-0.019	42.411	0.000	0.000	0.000	0.000	0.000	0.000
128	A	135	PHE	0	0.033	0.004	43.447	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	136	GLN	0	-0.046	-0.032	47.478	0.000	0.000	0.000	0.000	0.000	0.000
130	A	137	HIS	0	0.010	0.010	49.818	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	138	ALA	0	-0.044	-0.004	49.952	0.000	0.000	0.000	0.000	0.000	0.000
132	A	139	PRO	0	-0.007	-0.007	52.106	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	140	MET	0	0.009	0.011	50.072	0.000	0.000	0.000	0.000	0.000	0.000
134	A	141	LYS	1	0.894	0.952	47.815	0.020	0.020	0.000	0.000	0.000	0.000
135	A	142	PHE	0	-0.048	-0.023	46.102	0.000	0.000	0.000	0.000	0.000	0.000
136	A	143	PRO	0	-0.004	0.000	51.613	0.000	0.000	0.000	0.000	0.000	0.000
137	A	144	PRO	0	0.048	0.024	49.685	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	145	GLY	0	-0.045	-0.020	48.253	0.000	0.000	0.000	0.000	0.000	0.000
139	A	146	HIS	0	-0.088	-0.034	49.249	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	147	ARG	1	0.940	0.960	46.511	0.031	0.031	0.000	0.000	0.000	0.000
141	A	148	PHE	0	0.059	0.036	37.668	0.001	0.001	0.000	0.000	0.000	0.000
142	A	149	HIS	0	-0.048	-0.032	42.490	0.000	0.000	0.000	0.000	0.000	0.000
143	A	150	TYR	0	0.033	0.023	33.168	0.000	0.000	0.000	0.000	0.000	0.000
144	A	151	ASN	0	0.013	-0.003	39.342	0.004	0.004	0.000	0.000	0.000	0.000
145	A	152	ASN	0	-0.006	-0.009	35.790	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	153	ALA	0	0.053	0.022	38.427	0.000	0.000	0.000	0.000	0.000	0.000
147	A	154	GLY	0	-0.007	-0.005	41.471	0.001	0.001	0.000	0.000	0.000	0.000
148	A	155	PHE	0	0.025	-0.016	35.171	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	156	ILE	0	-0.008	0.045	37.730	0.001	0.001	0.000	0.000	0.000	0.000
150	A	157	LEU	0	-0.025	-0.013	39.767	0.001	0.001	0.000	0.000	0.000	0.000
151	A	158	LEU	0	0.014	0.009	38.696	0.001	0.001	0.000	0.000	0.000	0.000
152	A	159	GLY	0	0.041	0.002	38.346	0.000	0.000	0.000	0.000	0.000	0.000
153	A	160	LEU	0	-0.033	-0.024	39.030	0.002	0.002	0.000	0.000	0.000	0.000
154	A	161	VAL	0	0.005	0.008	42.523	0.001	0.001	0.000	0.000	0.000	0.000
155	A	162	VAL	0	0.001	0.000	37.310	0.000	0.000	0.000	0.000	0.000	0.000
156	A	163	GLU	-1	-0.832	-0.879	39.800	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	164	SER	0	-0.045	-0.008	41.909	0.001	0.001	0.000	0.000	0.000	0.000
158	A	165	VAL	0	-0.033	-0.014	43.405	0.001	0.001	0.000	0.000	0.000	0.000
159	A	166	SER	0	-0.100	-0.068	40.651	0.001	0.001	0.000	0.000	0.000	0.000
160	A	167	GLY	0	-0.015	-0.002	42.659	0.001	0.001	0.000	0.000	0.000	0.000
161	A	168	VAL	0	-0.059	-0.021	38.341	0.002	0.002	0.000	0.000	0.000	0.000
162	A	169	THR	0	-0.059	-0.063	37.220	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	170	PHE	0	-0.001	-0.002	32.812	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	171	GLN	0	0.004	-0.015	32.650	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	172	GLU	-1	-0.788	-0.865	32.528	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	173	TYR	0	-0.037	-0.025	34.046	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	174	VAL	0	0.015	-0.005	29.564	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	175	GLU	-1	-0.846	-0.923	28.421	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	176	ALA	0	-0.002	0.005	29.449	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	177	ASN	0	-0.093	-0.058	31.707	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	178	VAL	0	-0.007	0.000	27.943	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	179	PHE	0	0.039	0.005	25.521	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	180	GLN	0	0.003	0.008	25.726	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	181	ARG	1	0.808	0.893	27.303	0.045	0.045	0.000	0.000	0.000	0.000
175	A	182	ALA	0	0.033	0.027	24.591	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	183	GLY	0	-0.047	-0.013	23.025	-0.011	-0.011	0.000	0.000	0.000	0.000
177	A	184	MET	0	-0.115	-0.033	21.230	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	185	HIS	0	0.012	-0.002	21.036	0.013	0.013	0.000	0.000	0.000	0.000
179	A	186	GLU	-1	-0.860	-0.920	16.110	0.013	0.013	0.000	0.000	0.000	0.000
180	A	187	SER	0	0.000	-0.020	20.511	0.003	0.003	0.000	0.000	0.000	0.000
181	A	188	GLY	0	0.016	0.000	22.676	0.004	0.004	0.000	0.000	0.000	0.000
182	A	189	TYR	0	-0.039	-0.022	25.963	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	190	PHE	0	-0.013	-0.008	22.261	0.004	0.004	0.000	0.000	0.000	0.000
184	A	191	ALA	0	0.059	0.027	28.056	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	192	PHE	0	0.031	-0.001	27.524	0.007	0.007	0.000	0.000	0.000	0.000
186	A	193	ASP	-1	-0.872	-0.910	29.828	0.039	0.039	0.000	0.000	0.000	0.000
187	A	194	THR	0	-0.073	-0.042	30.378	0.001	0.001	0.000	0.000	0.000	0.000
188	A	195	LEU	0	-0.018	0.016	24.723	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	196	PRO	0	0.002	0.019	23.108	0.009	0.009	0.000	0.000	0.000	0.000
190	A	197	ALA	0	0.013	-0.004	20.214	0.008	0.008	0.000	0.000	0.000	0.000
191	A	198	LYS	1	0.826	0.918	14.509	-0.103	-0.103	0.000	0.000	0.000	0.000
192	A	199	THR	0	0.016	0.019	17.998	-0.025	-0.025	0.000	0.000	0.000	0.000
193	A	200	ALA	0	-0.022	0.003	18.027	0.017	0.017	0.000	0.000	0.000	0.000
194	A	201	LEU	0	-0.029	-0.014	19.865	-0.017	-0.017	0.000	0.000	0.000	0.000
195	A	202	GLY	0	0.056	0.037	22.207	0.003	0.003	0.000	0.000	0.000	0.000
196	A	203	TYR	0	-0.075	-0.034	21.722	0.010	0.010	0.000	0.000	0.000	0.000
197	A	204	ILE	0	0.014	-0.003	25.343	-0.010	-0.010	0.000	0.000	0.000	0.000
198	A	205	ASP	-1	-0.794	-0.866	25.274	0.069	0.069	0.000	0.000	0.000	0.000
199	A	206	LEU	0	-0.007	0.002	28.611	-0.009	-0.009	0.000	0.000	0.000	0.000
200	A	207	GLU	-1	-0.894	-0.957	31.751	0.012	0.012	0.000	0.000	0.000	0.000
201	A	208	ASP	-1	-0.930	-0.927	34.142	0.042	0.042	0.000	0.000	0.000	0.000
202	A	209	GLY	0	-0.030	-0.017	30.709	0.004	0.004	0.000	0.000	0.000	0.000
203	A	210	SER	0	-0.112	-0.064	29.479	0.010	0.010	0.000	0.000	0.000	0.000
204	A	211	TRP	0	0.051	0.003	25.758	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	212	LYS	1	0.929	0.980	29.186	-0.026	-0.026	0.000	0.000	0.000	0.000
206	A	213	THR	0	0.017	-0.002	26.200	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	214	ASN	0	-0.011	-0.021	26.911	0.003	0.003	0.000	0.000	0.000	0.000
208	A	215	LEU	0	0.016	0.005	28.200	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	216	TYR	0	-0.029	-0.026	31.379	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	217	SER	0	-0.047	-0.076	32.253	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	218	LEU	0	-0.034	-0.003	29.014	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	219	PRO	0	0.029	0.012	33.355	0.004	0.004	0.000	0.000	0.000	0.000
213	A	220	VAL	0	-0.039	-0.003	32.926	0.001	0.001	0.000	0.000	0.000	0.000
214	A	221	ILE	0	-0.036	-0.006	31.449	0.004	0.004	0.000	0.000	0.000	0.000
215	A	222	GLY	0	0.028	0.034	30.312	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	223	GLY	0	0.028	-0.007	31.306	0.002	0.002	0.000	0.000	0.000	0.000
217	A	224	SER	0	-0.028	-0.041	32.373	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	225	ASP	-1	-0.796	-0.875	34.367	-0.024	-0.024	0.000	0.000	0.000	0.000
219	A	226	GLY	0	0.053	0.007	30.475	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	227	GLY	0	0.037	0.011	28.347	0.005	0.005	0.000	0.000	0.000	0.000
221	A	228	ALA	0	-0.025	-0.010	26.462	0.007	0.007	0.000	0.000	0.000	0.000
222	A	229	TYR	0	-0.014	-0.020	22.320	0.001	0.001	0.000	0.000	0.000	0.000
223	A	230	VAL	0	0.032	0.017	19.581	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	231	THR	0	0.051	0.037	14.967	0.001	0.001	0.000	0.000	0.000	0.000
225	A	232	ALA	0	0.040	0.001	13.315	-0.013	-0.013	0.000	0.000	0.000	0.000
226	A	233	GLU	-1	-0.850	-0.943	12.820	-0.243	-0.243	0.000	0.000	0.000	0.000
227	A	234	ASP	-1	-0.723	-0.843	15.115	-0.071	-0.071	0.000	0.000	0.000	0.000
228	A	235	MET	0	0.015	0.018	18.374	0.009	0.009	0.000	0.000	0.000	0.000
229	A	236	MET	0	-0.028	-0.018	15.793	-0.022	-0.022	0.000	0.000	0.000	0.000
230	A	237	LYS	1	0.844	0.914	16.600	0.125	0.125	0.000	0.000	0.000	0.000
231	A	238	LEU	0	0.025	0.012	20.523	0.011	0.011	0.000	0.000	0.000	0.000
232	A	239	TRP	0	-0.041	-0.035	21.177	0.011	0.011	0.000	0.000	0.000	0.000
233	A	240	LEU	0	-0.029	-0.015	19.128	0.003	0.003	0.000	0.000	0.000	0.000
234	A	241	ALA	0	0.072	0.041	23.517	0.007	0.007	0.000	0.000	0.000	0.000
235	A	242	LEU	0	-0.050	-0.020	26.237	0.008	0.008	0.000	0.000	0.000	0.000
236	A	243	MET	0	-0.041	-0.022	26.303	0.008	0.008	0.000	0.000	0.000	0.000
237	A	244	ARG	1	0.856	0.949	21.501	0.147	0.147	0.000	0.000	0.000	0.000
238	A	245	HIS	0	-0.070	-0.037	28.760	0.006	0.006	0.000	0.000	0.000	0.000
239	A	246	GLU	-1	-0.869	-0.939	26.727	-0.089	-0.089	0.000	0.000	0.000	0.000
240	A	247	LEU	0	-0.065	-0.018	27.588	0.008	0.008	0.000	0.000	0.000	0.000
241	A	248	LEU	0	-0.019	-0.014	31.728	0.006	0.006	0.000	0.000	0.000	0.000
242	A	249	ASN	0	0.020	0.012	34.273	-0.007	-0.007	0.000	0.000	0.000	0.000
243	A	250	GLU	-1	-0.894	-0.940	35.811	-0.070	-0.070	0.000	0.000	0.000	0.000
244	A	251	THR	0	-0.015	-0.010	36.841	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	252	TYR	0	0.020	-0.007	38.188	0.000	0.000	0.000	0.000	0.000	0.000
246	A	253	THR	0	-0.016	-0.005	32.035	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	254	GLN	0	0.018	0.007	34.786	-0.007	-0.007	0.000	0.000	0.000	0.000
248	A	255	LYS	1	0.893	0.973	36.740	0.048	0.048	0.000	0.000	0.000	0.000
249	A	256	LEU	0	0.003	0.004	32.115	0.001	0.001	0.000	0.000	0.000	0.000
250	A	257	LEU	0	-0.024	-0.016	30.623	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	258	THR	0	-0.030	-0.022	34.612	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	259	PRO	0	-0.001	0.002	37.431	0.002	0.002	0.000	0.000	0.000	0.000
253	A	260	HIS	0	-0.059	-0.027	38.717	0.005	0.005	0.000	0.000	0.000	0.000
254	A	261	VAL	0	-0.039	-0.021	40.345	0.004	0.004	0.000	0.000	0.000	0.000
255	A	262	HIS	0	-0.029	-0.017	39.991	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	263	CYS	0	-0.123	-0.049	38.527	0.003	0.003	0.000	0.000	0.000	0.000
257	A	264	GLU	-1	-0.905	-0.968	39.308	-0.054	-0.054	0.000	0.000	0.000	0.000
258	A	265	ASP	-1	-0.902	-0.934	38.583	-0.074	-0.074	0.000	0.000	0.000	0.000
259	A	266	ASP	-1	-0.843	-0.916	34.845	-0.099	-0.099	0.000	0.000	0.000	0.000
260	A	267	ASP	-1	-0.910	-0.929	33.355	-0.100	-0.100	0.000	0.000	0.000	0.000
261	A	268	TYR	0	0.017	0.000	35.427	0.009	0.009	0.000	0.000	0.000	0.000
262	A	269	TYR	0	0.015	0.010	33.210	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	270	GLY	0	0.026	0.018	35.365	0.002	0.002	0.000	0.000	0.000	0.000
264	A	271	TYR	0	-0.128	-0.097	36.157	0.005	0.005	0.000	0.000	0.000	0.000
265	A	272	GLY	0	0.047	0.007	33.990	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	273	VAL	0	-0.059	-0.022	29.474	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	274	TRP	0	0.021	0.009	30.205	0.005	0.005	0.000	0.000	0.000	0.000
268	A	275	ILE	0	-0.032	-0.018	30.944	-0.009	-0.009	0.000	0.000	0.000	0.000
269	A	276	LYS	1	0.867	0.933	30.401	0.111	0.111	0.000	0.000	0.000	0.000
270	A	277	GLN	0	-0.040	-0.040	32.513	-0.007	-0.007	0.000	0.000	0.000	0.000
271	A	278	GLN	0	0.041	0.028	31.210	-0.005	-0.005	0.000	0.000	0.000	0.000
272	A	279	ASP	-1	-0.913	-0.954	35.465	-0.105	-0.105	0.000	0.000	0.000	0.000
273	A	280	GLY	0	-0.063	-0.028	37.804	0.000	0.000	0.000	0.000	0.000	0.000
274	A	281	ALA	0	-0.021	-0.008	34.018	0.001	0.001	0.000	0.000	0.000	0.000
275	A	282	ILE	0	-0.020	-0.006	31.364	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	283	SER	0	-0.024	-0.023	28.657	-0.006	-0.006	0.000	0.000	0.000	0.000
277	A	284	LYS	1	0.822	0.878	25.570	0.152	0.152	0.000	0.000	0.000	0.000
278	A	285	TYR	0	0.042	0.042	27.771	0.010	0.010	0.000	0.000	0.000	0.000
279	A	286	HIS	0	-0.028	-0.031	26.044	-0.015	-0.015	0.000	0.000	0.000	0.000
280	A	287	VAL	0	0.014	0.013	24.879	0.013	0.013	0.000	0.000	0.000	0.000
281	A	288	MET	0	-0.012	-0.022	25.547	-0.011	-0.011	0.000	0.000	0.000	0.000
282	A	289	GLY	0	-0.025	-0.013	25.900	0.007	0.007	0.000	0.000	0.000	0.000
283	A	290	TYR	0	-0.055	-0.047	25.664	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	291	ASP	-1	-0.859	-0.930	27.758	-0.013	-0.013	0.000	0.000	0.000	0.000
285	A	292	PRO	0	-0.008	-0.012	28.236	0.001	0.001	0.000	0.000	0.000	0.000
286	A	293	GLY	0	0.019	0.011	25.893	0.005	0.005	0.000	0.000	0.000	0.000
287	A	294	VAL	0	-0.055	-0.027	23.707	0.008	0.008	0.000	0.000	0.000	0.000
288	A	295	CYS	0	-0.059	0.003	22.758	-0.010	-0.010	0.000	0.000	0.000	0.000
289	A	296	PHE	0	0.020	0.001	20.237	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	297	HIS	0	0.076	0.040	21.098	0.012	0.012	0.000	0.000	0.000	0.000
291	A	298	SER	0	-0.004	-0.006	20.373	-0.015	-0.015	0.000	0.000	0.000	0.000
292	A	299	ALA	0	0.008	-0.001	21.455	0.020	0.020	0.000	0.000	0.000	0.000
293	A	300	PHE	0	0.040	0.024	21.967	-0.024	-0.024	0.000	0.000	0.000	0.000
294	A	301	TYR	0	-0.033	-0.062	21.513	0.010	0.010	0.000	0.000	0.000	0.000
295	A	302	PRO	0	0.042	0.018	24.813	-0.012	-0.012	0.000	0.000	0.000	0.000
296	A	303	THR	0	-0.021	-0.008	25.510	0.002	0.002	0.000	0.000	0.000	0.000
297	A	304	SER	0	-0.048	-0.034	21.530	0.002	0.002	0.000	0.000	0.000	0.000
298	A	305	ASN	0	-0.005	0.006	21.876	-0.010	-0.010	0.000	0.000	0.000	0.000
299	A	306	GLY	0	0.011	0.012	19.852	-0.023	-0.023	0.000	0.000	0.000	0.000
300	A	307	ILE	0	-0.001	0.007	18.115	0.031	0.031	0.000	0.000	0.000	0.000
301	A	308	VAL	0	-0.006	0.005	17.154	-0.059	-0.059	0.000	0.000	0.000	0.000
302	A	309	VAL	0	-0.035	-0.004	16.102	0.047	0.047	0.000	0.000	0.000	0.000
303	A	310	VAL	0	-0.005	0.002	15.770	-0.041	-0.041	0.000	0.000	0.000	0.000
304	A	311	CYS	0	-0.008	0.003	16.393	0.015	0.015	0.000	0.000	0.000	0.000
305	A	312	ALA	0	0.057	0.013	16.766	0.006	0.006	0.000	0.000	0.000	0.000
306	A	313	ASN	0	-0.028	-0.010	18.421	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	314	GLN	0	0.039	0.022	20.065	0.037	0.037	0.000	0.000	0.000	0.000
308	A	315	SER	0	0.043	0.008	22.836	-0.010	-0.010	0.000	0.000	0.000	0.000
309	A	316	SER	0	0.014	0.003	24.748	-0.006	-0.006	0.000	0.000	0.000	0.000
310	A	317	GLY	0	0.094	0.042	21.996	0.011	0.011	0.000	0.000	0.000	0.000
311	A	318	ALA	0	0.021	-0.003	20.037	-0.020	-0.020	0.000	0.000	0.000	0.000
312	A	319	TYR	0	-0.014	0.004	20.993	-0.026	-0.026	0.000	0.000	0.000	0.000
313	A	320	ASP	-1	-0.854	-0.932	22.118	-0.126	-0.126	0.000	0.000	0.000	0.000
314	A	321	VAL	0	-0.007	0.001	15.926	-0.029	-0.029	0.000	0.000	0.000	0.000
315	A	322	MET	0	0.000	0.007	18.499	-0.052	-0.052	0.000	0.000	0.000	0.000
316	A	323	ALA	0	0.011	0.005	20.187	-0.026	-0.026	0.000	0.000	0.000	0.000
317	A	324	ALA	0	-0.035	-0.017	18.149	-0.017	-0.017	0.000	0.000	0.000	0.000
318	A	325	ILE	0	-0.009	-0.027	14.866	-0.051	-0.051	0.000	0.000	0.000	0.000
319	A	326	GLU	-1	-0.796	-0.849	17.319	-0.226	-0.226	0.000	0.000	0.000	0.000
320	A	327	ALA	0	-0.033	0.005	20.338	0.004	0.004	0.000	0.000	0.000	0.000
321	A	328	LEU	0	-0.049	-0.026	14.010	-0.033	-0.033	0.000	0.000	0.000	0.000
322	A	329	PHE	0	-0.074	-0.021	17.909	-0.015	-0.015	0.000	0.000	0.000	0.000

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