FMO DATABASE

FMODB ID: J2399

Calculation Name: 3P91-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3P91

Chain ID: A

ChEMBL ID:

UniProt ID: C4M9R9

Base Structure: X-ray

Registration Date: 2023-09-26

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	247
LigandCharge	DAS=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2946836.494986
FMO2-HF: Nuclear repulsion	2850838.782394
FMO2-HF: Total energy	-95997.712591
FMO2-MP2: Total energy	-96269.87519

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.
-5.746	-3.863	-0.014	-0.754	-1.115	0.002

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 : -0.046 / q_NPA : -0.044

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	ALA	0	0.011	0.023	3.833	-2.180	-0.556	-0.012	-0.739	-0.873	0.002
4	A	4	PHE	0	0.018	-0.001	6.048	0.339	0.339	0.000	0.000	0.000	0.000
5	A	5	HIS	1	0.790	0.870	7.521	0.871	0.871	0.000	0.000	0.000	0.000
6	A	6	ALA	0	0.014	0.019	9.430	-0.025	-0.025	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.801	0.909	13.057	0.347	0.347	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.008	-0.004	15.645	-0.018	-0.018	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.852	0.936	19.239	0.296	0.296	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.879	-0.940	21.948	-0.120	-0.120	0.000	0.000	0.000	0.000
11	A	11	ALA	0	-0.002	-0.006	22.747	-0.018	-0.018	0.000	0.000	0.000	0.000
12	A	12	ALA	0	-0.001	-0.014	23.702	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	13	LEU	0	0.017	0.019	23.132	0.004	0.004	0.000	0.000	0.000	0.000
14	A	14	PHE	0	0.104	0.033	20.209	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.824	0.911	23.855	0.114	0.114	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.905	0.945	26.351	0.136	0.136	0.000	0.000	0.000	0.000
17	A	17	VAL	0	0.023	0.029	24.137	0.007	0.007	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.034	0.012	23.868	0.007	0.007	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.789	-0.873	26.954	-0.107	-0.107	0.000	0.000	0.000	0.000
20	A	20	SER	0	0.012	-0.014	30.379	0.009	0.009	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.002	0.002	25.298	0.005	0.005	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.852	0.920	29.473	0.118	0.118	0.000	0.000	0.000	0.000
23	A	23	SER	0	-0.106	-0.041	30.945	0.012	0.012	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.045	-0.019	32.638	0.004	0.004	0.000	0.000	0.000	0.000
25	A	25	ILE	0	0.023	0.018	29.226	0.002	0.002	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.874	-0.901	30.555	-0.118	-0.118	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.890	0.921	26.603	0.121	0.121	0.000	0.000	0.000	0.000
28	A	28	THR	0	0.053	0.026	24.177	0.010	0.010	0.000	0.000	0.000	0.000
29	A	29	ASN	0	0.064	0.036	21.229	-0.010	-0.010	0.000	0.000	0.000	0.000
30	A	30	PHE	0	-0.028	-0.020	18.681	0.018	0.018	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.791	-0.870	17.708	-0.450	-0.450	0.000	0.000	0.000	0.000
32	A	32	CYS	0	-0.074	-0.032	13.570	0.019	0.019	0.000	0.000	0.000	0.000
33	A	33	SER	0	0.052	-0.002	12.831	-0.019	-0.019	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.950	-0.977	11.238	-0.831	-0.831	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.013	0.004	12.897	0.055	0.055	0.000	0.000	0.000	0.000
36	A	36	GLY	0	-0.017	0.002	15.650	0.063	0.063	0.000	0.000	0.000	0.000
37	A	37	ILE	0	-0.051	-0.042	16.341	-0.051	-0.051	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.023	0.023	18.638	0.047	0.047	0.000	0.000	0.000	0.000
39	A	39	VAL	0	-0.017	-0.013	21.391	-0.012	-0.012	0.000	0.000	0.000	0.000
40	A	40	GLN	0	0.054	0.053	24.161	0.026	0.026	0.000	0.000	0.000	0.000
41	A	41	CYS	0	0.000	0.003	27.035	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	42	MET	0	0.043	0.021	29.298	0.009	0.009	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.712	-0.823	32.093	-0.117	-0.117	0.000	0.000	0.000	0.000
44	A	44	ASN	0	0.021	-0.027	33.582	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	45	SER	0	-0.121	-0.071	35.368	0.005	0.005	0.000	0.000	0.000	0.000
46	A	46	HIS	0	-0.123	-0.048	33.487	0.004	0.004	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.042	-0.026	37.436	0.006	0.006	0.000	0.000	0.000	0.000
48	A	48	SER	0	-0.083	-0.057	37.115	0.000	0.000	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.001	0.011	31.193	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	50	VAL	0	0.002	-0.003	29.330	0.006	0.006	0.000	0.000	0.000	0.000
51	A	51	SER	0	-0.011	-0.030	28.299	-0.012	-0.012	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.036	-0.026	23.859	0.011	0.011	0.000	0.000	0.000	0.000
53	A	53	LEU	0	0.042	0.020	21.333	-0.019	-0.019	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.062	-0.039	20.441	0.027	0.027	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.855	-0.930	20.146	-0.326	-0.326	0.000	0.000	0.000	0.000
56	A	56	THR	0	0.035	-0.012	15.352	0.019	0.019	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.866	-0.933	17.973	-0.292	-0.292	0.000	0.000	0.000	0.000
58	A	58	ALA	0	-0.037	0.000	20.559	0.033	0.033	0.000	0.000	0.000	0.000
59	A	59	PHE	0	-0.054	-0.039	16.437	0.005	0.005	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.825	-0.907	17.325	-0.233	-0.233	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.905	-0.935	12.198	-0.406	-0.406	0.000	0.000	0.000	0.000
62	A	62	PHE	0	-0.004	-0.010	12.194	0.002	0.002	0.000	0.000	0.000	0.000
63	A	63	GLN	0	0.005	0.007	4.186	0.280	0.416	-0.001	-0.009	-0.126	0.000
64	A	64	CYS	0	0.014	0.011	8.382	-0.093	-0.093	0.000	0.000	0.000	0.000
65	A	65	LEU	0	0.005	0.031	4.304	0.086	0.209	-0.001	-0.006	-0.116	0.000
66	A	66	LYS	1	0.891	0.924	7.529	1.341	1.341	0.000	0.000	0.000	0.000
67	A	67	PRO	0	0.050	0.019	9.725	-0.122	-0.122	0.000	0.000	0.000	0.000
68	A	68	ILE	0	-0.039	-0.007	10.256	-0.033	-0.033	0.000	0.000	0.000	0.000
69	A	69	THR	0	-0.001	-0.013	13.601	0.046	0.046	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.046	-0.024	13.401	0.006	0.006	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.122	0.075	17.415	0.031	0.031	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.047	-0.026	18.325	0.024	0.024	0.000	0.000	0.000	0.000
73	A	73	ASN	0	0.026	0.009	22.200	0.015	0.015	0.000	0.000	0.000	0.000
74	A	74	LEU	0	0.068	0.017	25.013	0.003	0.003	0.000	0.000	0.000	0.000
75	A	75	THR	0	-0.008	0.001	26.682	0.010	0.010	0.000	0.000	0.000	0.000
76	A	76	HIS	0	-0.049	-0.043	24.875	0.010	0.010	0.000	0.000	0.000	0.000
77	A	77	LEU	0	0.053	0.039	20.942	0.010	0.010	0.000	0.000	0.000	0.000
78	A	78	SER	0	-0.003	0.005	24.227	0.009	0.009	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.903	0.947	27.266	0.076	0.076	0.000	0.000	0.000	0.000
80	A	80	ILE	0	0.013	0.017	21.350	0.011	0.011	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.039	0.014	21.721	0.009	0.009	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.767	0.869	25.171	0.109	0.109	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.054	-0.011	25.928	0.008	0.008	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.033	-0.005	21.505	0.008	0.008	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.813	-0.898	26.114	-0.071	-0.071	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.087	-0.071	26.215	-0.017	-0.017	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.867	-0.928	26.889	-0.080	-0.080	0.000	0.000	0.000	0.000
88	A	88	CYS	0	-0.149	-0.039	23.077	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.075	0.035	20.142	-0.015	-0.015	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.029	-0.017	18.570	0.014	0.014	0.000	0.000	0.000	0.000
91	A	91	ILE	0	-0.017	-0.015	12.463	-0.033	-0.033	0.000	0.000	0.000	0.000
92	A	92	LEU	0	0.003	0.003	13.794	0.059	0.059	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.844	-0.918	8.168	-0.737	-0.737	0.000	0.000	0.000	0.000
94	A	94	VAL	0	0.033	0.026	9.088	0.190	0.190	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.896	0.943	5.713	-2.231	-2.231	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.864	0.892	5.652	-0.722	-0.722	0.000	0.000	0.000	0.000
97	A	97	DVA	0	0.062	0.034	7.605	-0.028	-0.028	0.000	0.000	0.000	0.000
98	A	98	DAS	-1	-0.886	-0.943	9.706	-0.053	-0.053	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.836	-0.911	11.937	-0.177	-0.177	0.000	0.000	0.000	0.000
100	A	100	ALA	0	-0.002	0.010	13.732	0.051	0.051	0.000	0.000	0.000	0.000
101	A	101	VAL	0	-0.013	0.002	13.191	-0.061	-0.061	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.066	-0.047	10.645	0.107	0.107	0.000	0.000	0.000	0.000
103	A	103	SER	0	0.017	0.020	14.025	-0.066	-0.066	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.033	-0.044	12.926	0.071	0.071	0.000	0.000	0.000	0.000
105	A	105	THR	0	0.050	0.041	17.003	-0.028	-0.028	0.000	0.000	0.000	0.000
106	A	106	SER	0	-0.005	-0.008	17.973	0.040	0.040	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.720	-0.873	20.489	-0.043	-0.043	0.000	0.000	0.000	0.000
108	A	108	GLY	0	-0.044	-0.026	22.564	0.003	0.003	0.000	0.000	0.000	0.000
109	A	109	THR	0	0.022	0.008	23.807	0.012	0.012	0.000	0.000	0.000	0.000
110	A	110	ASN	0	-0.063	-0.018	25.435	0.004	0.004	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.817	0.900	24.683	0.031	0.031	0.000	0.000	0.000	0.000
112	A	112	THR	0	0.030	0.000	18.001	-0.013	-0.013	0.000	0.000	0.000	0.000
113	A	113	MET	0	-0.052	-0.001	20.727	0.015	0.015	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.976	0.991	14.391	-0.233	-0.233	0.000	0.000	0.000	0.000
115	A	115	PHE	0	-0.001	-0.003	17.911	0.021	0.021	0.000	0.000	0.000	0.000
116	A	116	GLY	0	0.007	0.001	16.732	-0.015	-0.015	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.046	-0.011	17.600	0.019	0.019	0.000	0.000	0.000	0.000
118	A	118	ASN	0	-0.021	-0.018	17.945	-0.022	-0.022	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.053	-0.021	15.077	-0.008	-0.008	0.000	0.000	0.000	0.000
120	A	120	VAL	0	-0.074	-0.045	19.292	0.035	0.035	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.842	-0.919	21.085	-0.245	-0.245	0.000	0.000	0.000	0.000
122	A	122	ILE	0	-0.134	-0.065	22.945	0.025	0.025	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.915	-0.948	24.523	-0.204	-0.204	0.000	0.000	0.000	0.000
124	A	124	DAL	0	-0.045	-0.037	26.417	0.016	0.016	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.917	-0.932	26.997	-0.195	-0.195	0.000	0.000	0.000	0.000
126	A	126	SER	0	-0.054	-0.020	25.730	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	127	VAL	0	-0.028	-0.028	27.660	0.016	0.016	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.918	-0.958	28.830	-0.217	-0.217	0.000	0.000	0.000	0.000
129	A	129	ILE	0	-0.061	-0.025	30.672	0.011	0.011	0.000	0.000	0.000	0.000
130	A	130	PRO	0	-0.033	-0.017	33.142	0.004	0.004	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.904	-0.944	35.841	-0.138	-0.138	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.049	-0.048	37.693	0.006	0.006	0.000	0.000	0.000	0.000
133	A	133	GLN	0	-0.035	-0.017	40.548	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	134	SER	0	-0.022	0.008	42.724	0.002	0.002	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.840	-0.929	44.311	-0.076	-0.076	0.000	0.000	0.000	0.000
136	A	136	ALA	0	-0.011	-0.022	46.550	0.003	0.003	0.000	0.000	0.000	0.000
137	A	137	ILE	0	-0.013	0.000	40.730	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	138	ILE	0	0.019	0.012	43.909	0.003	0.003	0.000	0.000	0.000	0.000
139	A	139	THR	0	0.014	0.015	40.869	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	140	LEU	0	0.016	0.013	42.577	0.006	0.006	0.000	0.000	0.000	0.000
141	A	141	SER	0	0.056	0.043	42.282	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	142	SER	0	0.000	-0.030	38.094	0.005	0.005	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.012	0.001	40.828	0.001	0.001	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.879	-0.949	42.404	-0.060	-0.060	0.000	0.000	0.000	0.000
145	A	145	PHE	0	0.031	0.003	41.749	0.002	0.002	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.021	-0.012	39.882	0.002	0.002	0.000	0.000	0.000	0.000
147	A	147	LYS	1	0.848	0.917	43.338	0.059	0.059	0.000	0.000	0.000	0.000
148	A	148	ILE	0	0.041	0.033	46.635	0.002	0.002	0.000	0.000	0.000	0.000
149	A	149	THR	0	0.004	0.007	43.628	0.001	0.001	0.000	0.000	0.000	0.000
150	A	150	LYS	1	0.811	0.923	42.870	0.077	0.077	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.797	-0.889	47.100	-0.054	-0.054	0.000	0.000	0.000	0.000
152	A	152	PHE	0	0.011	-0.018	49.243	0.002	0.002	0.000	0.000	0.000	0.000
153	A	153	SER	0	-0.055	-0.029	46.876	0.000	0.000	0.000	0.000	0.000	0.000
154	A	154	ALA	0	-0.057	-0.016	49.284	0.001	0.001	0.000	0.000	0.000	0.000
155	A	155	LEU	0	-0.042	-0.027	51.995	0.003	0.003	0.000	0.000	0.000	0.000
156	A	156	GLY	0	0.018	0.008	52.932	0.002	0.002	0.000	0.000	0.000	0.000
157	A	157	ASP	-1	-0.895	-0.958	53.527	-0.055	-0.055	0.000	0.000	0.000	0.000
158	A	158	ASP	-1	-0.962	-0.980	48.875	-0.069	-0.069	0.000	0.000	0.000	0.000
159	A	159	SER	0	-0.055	-0.007	49.123	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	160	ILE	0	-0.008	-0.005	47.085	0.001	0.001	0.000	0.000	0.000	0.000
161	A	161	THR	0	-0.053	-0.042	49.832	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	162	ILE	0	0.016	0.008	46.343	0.001	0.001	0.000	0.000	0.000	0.000
163	A	163	GLY	0	0.019	0.010	50.481	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	164	CYS	0	-0.062	-0.030	50.034	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	165	THR	0	0.046	0.026	52.161	0.001	0.001	0.000	0.000	0.000	0.000
166	A	166	LYS	1	0.849	0.925	52.235	0.062	0.062	0.000	0.000	0.000	0.000
167	A	167	ASN	0	-0.013	-0.014	53.605	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.903	-0.953	54.371	-0.051	-0.051	0.000	0.000	0.000	0.000
169	A	169	VAL	0	-0.018	-0.005	49.171	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	170	THR	0	-0.012	-0.010	52.436	0.003	0.003	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.014	0.001	48.327	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	172	THR	0	0.038	-0.002	52.551	0.002	0.002	0.000	0.000	0.000	0.000
173	A	173	THR	0	0.007	0.018	52.493	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	174	LYS	1	0.878	0.926	54.594	0.044	0.044	0.000	0.000	0.000	0.000
175	A	175	GLY	0	0.068	0.055	56.951	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	176	ALA	0	-0.071	-0.046	57.641	0.001	0.001	0.000	0.000	0.000	0.000
177	A	177	MET	0	-0.038	-0.025	57.916	0.002	0.002	0.000	0.000	0.000	0.000
178	A	178	CYS	0	-0.029	0.000	58.538	0.001	0.001	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.834	-0.887	59.387	-0.044	-0.044	0.000	0.000	0.000	0.000
180	A	180	THR	0	-0.020	-0.026	55.021	0.001	0.001	0.000	0.000	0.000	0.000
181	A	181	CYS	0	-0.005	-0.020	56.462	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	182	MET	0	-0.028	0.015	52.173	0.002	0.002	0.000	0.000	0.000	0.000
183	A	183	THR	0	0.028	0.001	54.733	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	184	LEU	0	-0.039	-0.009	49.609	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	SER	0	0.061	0.027	53.667	0.000	0.000	0.000	0.000	0.000	0.000
186	A	186	ALA	0	-0.044	-0.008	51.165	0.001	0.001	0.000	0.000	0.000	0.000
187	A	194	GLY	0	-0.002	-0.015	46.173	0.001	0.001	0.000	0.000	0.000	0.000
188	A	195	LEU	0	-0.026	-0.008	45.982	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	196	GLN	0	-0.031	-0.024	44.477	0.004	0.004	0.000	0.000	0.000	0.000
190	A	197	ILE	0	0.019	0.003	46.447	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	198	GLU	-1	-0.921	-0.941	42.578	-0.094	-0.094	0.000	0.000	0.000	0.000
192	A	199	HIS	0	-0.005	-0.034	47.025	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	200	ASN	0	-0.071	-0.045	47.216	0.003	0.003	0.000	0.000	0.000	0.000
194	A	201	LYS	1	0.854	0.915	50.113	0.075	0.075	0.000	0.000	0.000	0.000
195	A	202	ASP	-1	-0.824	-0.893	51.553	-0.061	-0.061	0.000	0.000	0.000	0.000
196	A	203	VAL	0	-0.014	0.006	48.945	0.000	0.000	0.000	0.000	0.000	0.000
197	A	204	THR	0	-0.017	-0.023	52.010	0.001	0.001	0.000	0.000	0.000	0.000
198	A	205	ALA	0	0.004	0.020	48.757	0.000	0.000	0.000	0.000	0.000	0.000
199	A	206	SER	0	0.057	0.033	50.364	0.000	0.000	0.000	0.000	0.000	0.000
200	A	207	PHE	0	0.018	0.015	44.721	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	208	ALA	0	0.075	0.036	44.244	0.003	0.003	0.000	0.000	0.000	0.000
202	A	209	LEU	0	0.029	0.007	44.815	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	210	LYS	1	0.904	0.950	41.124	0.079	0.079	0.000	0.000	0.000	0.000
204	A	211	GLN	0	0.009	0.004	39.081	-0.007	-0.007	0.000	0.000	0.000	0.000
205	A	212	ILE	0	0.049	0.044	40.177	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	213	SER	0	-0.005	-0.036	41.207	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	214	GLU	-1	-0.797	-0.877	37.953	-0.090	-0.090	0.000	0.000	0.000	0.000
208	A	215	PHE	0	0.027	0.007	36.684	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	216	ALA	0	0.025	0.008	36.962	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	217	LYS	1	0.749	0.868	36.991	0.091	0.091	0.000	0.000	0.000	0.000
211	A	218	SER	0	0.012	-0.008	33.306	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	219	ALA	0	-0.011	-0.005	34.283	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	220	PRO	0	-0.018	-0.011	33.232	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	221	LEU	0	-0.034	-0.013	28.685	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	222	ALA	0	0.000	0.008	31.959	-0.007	-0.007	0.000	0.000	0.000	0.000
216	A	223	ASP	-1	-0.884	-0.912	34.641	-0.100	-0.100	0.000	0.000	0.000	0.000
217	A	224	ASN	0	-0.063	-0.035	37.871	0.011	0.011	0.000	0.000	0.000	0.000
218	A	225	VAL	0	-0.009	-0.008	37.650	-0.007	-0.007	0.000	0.000	0.000	0.000
219	A	226	LYS	1	0.873	0.933	36.127	0.136	0.136	0.000	0.000	0.000	0.000
220	A	227	LEU	0	-0.006	0.004	38.972	-0.005	-0.005	0.000	0.000	0.000	0.000
221	A	228	SER	0	-0.025	-0.009	39.684	0.002	0.002	0.000	0.000	0.000	0.000
222	A	229	LEU	0	0.018	-0.003	41.843	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	230	SER	0	0.066	0.011	43.778	0.001	0.001	0.000	0.000	0.000	0.000
224	A	231	GLY	0	-0.004	0.020	46.528	0.000	0.000	0.000	0.000	0.000	0.000
225	A	232	GLN	0	-0.038	-0.034	48.262	0.003	0.003	0.000	0.000	0.000	0.000
226	A	233	ALA	0	-0.009	0.009	43.068	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	234	PRO	0	-0.016	-0.024	39.892	0.003	0.003	0.000	0.000	0.000	0.000
228	A	235	LEU	0	-0.012	0.016	41.319	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	236	ILE	0	-0.006	-0.003	35.951	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	237	MET	0	-0.035	0.004	37.475	0.006	0.006	0.000	0.000	0.000	0.000
231	A	238	GLU	-1	-0.822	-0.907	33.193	-0.156	-0.156	0.000	0.000	0.000	0.000
232	A	239	PHE	0	0.025	-0.011	32.778	0.010	0.010	0.000	0.000	0.000	0.000
233	A	240	LYS	1	0.935	0.954	30.614	0.156	0.156	0.000	0.000	0.000	0.000
234	A	241	GLY	0	0.021	0.021	29.629	0.012	0.012	0.000	0.000	0.000	0.000
235	A	242	GLU	-1	-0.945	-0.978	26.665	-0.175	-0.175	0.000	0.000	0.000	0.000
236	A	243	ALA	0	0.006	0.022	23.591	0.002	0.002	0.000	0.000	0.000	0.000
237	A	244	CYS	0	-0.015	-0.016	23.885	-0.023	-0.023	0.000	0.000	0.000	0.000
238	A	245	VAL	0	-0.013	0.002	26.026	0.024	0.024	0.000	0.000	0.000	0.000
239	A	246	LEU	0	0.023	0.020	27.720	-0.015	-0.015	0.000	0.000	0.000	0.000
240	A	247	LYS	1	0.857	0.927	30.082	0.183	0.183	0.000	0.000	0.000	0.000
241	A	248	PHE	0	0.030	0.022	32.228	-0.007	-0.007	0.000	0.000	0.000	0.000
242	A	249	TYR	0	0.023	0.005	32.456	0.003	0.003	0.000	0.000	0.000	0.000
243	A	250	LEU	0	0.015	0.001	37.121	0.001	0.001	0.000	0.000	0.000	0.000
244	A	251	ALA	0	0.040	0.027	40.448	0.003	0.003	0.000	0.000	0.000	0.000
245	A	252	PRO	0	0.048	0.037	43.295	0.002	0.002	0.000	0.000	0.000	0.000
246	A	253	LYS	1	0.807	0.893	45.081	0.082	0.082	0.000	0.000	0.000	0.000
247	A	254	PHE	0	0.020	0.011	49.132	0.002	0.002	0.000	0.000	0.000	0.000

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