FMO DATABASE

FMODB ID: 8N91Y

Calculation Name: 3FI9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3FI9

Chain ID: A

ChEMBL ID:

UniProt ID: B2RM04

Base Structure: X-ray

Registration Date: 2023-09-27

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4636131.230136
FMO2-HF: Nuclear repulsion	4512612.1889
FMO2-HF: Total energy	-123519.041236
FMO2-MP2: Total energy	-123873.488587

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:0:SER)

Summations of interaction energy for fragment #1(A:0:SER)

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.
-5.406	-1.686	0.843	-1.736	-2.825	-0.007

Interaction energy analysis for fragmet #1(A:0:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.008 / q_NPA : -0.018

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	2	SER	0	0.016	-0.001	2.983	-3.309	-1.027	0.183	-1.208	-1.256	-0.005
4	A	3	TYR	0	-0.039	-0.027	5.663	0.477	0.477	0.000	0.000	0.000	0.000
5	A	4	LEU	0	-0.053	-0.010	7.442	-0.016	-0.016	0.000	0.000	0.000	0.000
6	A	5	THR	0	-0.016	-0.013	10.421	0.002	0.002	0.000	0.000	0.000	0.000
7	A	6	GLU	-1	-0.816	-0.909	11.634	-0.459	-0.459	0.000	0.000	0.000	0.000
8	A	7	GLU	-1	-0.816	-0.870	14.135	-0.033	-0.033	0.000	0.000	0.000	0.000
9	A	8	LYS	1	0.865	0.947	15.718	0.012	0.012	0.000	0.000	0.000	0.000
10	A	9	LEU	0	-0.009	0.001	14.531	0.010	0.010	0.000	0.000	0.000	0.000
11	A	10	THR	0	-0.004	-0.022	17.656	0.012	0.012	0.000	0.000	0.000	0.000
12	A	11	ILE	0	-0.045	-0.015	17.318	0.007	0.007	0.000	0.000	0.000	0.000
13	A	12	VAL	0	0.033	0.004	20.932	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	13	GLY	0	0.012	-0.007	24.742	0.008	0.008	0.000	0.000	0.000	0.000
15	A	14	ALA	0	-0.058	-0.036	21.497	0.017	0.017	0.000	0.000	0.000	0.000
16	A	15	ALA	0	0.029	0.022	22.625	0.018	0.018	0.000	0.000	0.000	0.000
17	A	16	GLY	0	0.010	0.019	25.216	0.001	0.001	0.000	0.000	0.000	0.000
18	A	17	MET	0	-0.020	-0.018	23.809	0.015	0.015	0.000	0.000	0.000	0.000
19	A	18	ILE	0	-0.035	-0.018	22.621	0.027	0.027	0.000	0.000	0.000	0.000
20	A	19	GLY	0	0.093	0.039	21.126	0.032	0.032	0.000	0.000	0.000	0.000
21	A	20	SER	0	0.051	0.017	19.809	0.027	0.027	0.000	0.000	0.000	0.000
22	A	21	ASN	0	0.002	-0.003	16.963	0.031	0.031	0.000	0.000	0.000	0.000
23	A	22	MET	0	-0.023	0.008	16.539	0.064	0.064	0.000	0.000	0.000	0.000
24	A	23	ALA	0	0.037	0.030	15.683	0.041	0.041	0.000	0.000	0.000	0.000
25	A	24	GLN	0	0.039	0.015	12.872	-0.023	-0.023	0.000	0.000	0.000	0.000
26	A	25	THR	0	-0.038	-0.039	11.764	0.198	0.198	0.000	0.000	0.000	0.000
27	A	26	ALA	0	-0.005	-0.008	11.511	0.130	0.130	0.000	0.000	0.000	0.000
28	A	27	ALA	0	0.024	0.030	9.460	-0.034	-0.034	0.000	0.000	0.000	0.000
29	A	28	MET	0	-0.051	-0.027	7.508	0.265	0.265	0.000	0.000	0.000	0.000
30	A	29	MET	0	-0.081	-0.034	6.794	0.517	0.517	0.000	0.000	0.000	0.000
31	A	30	ARG	1	0.827	0.922	2.760	-1.634	-0.332	0.661	-0.518	-1.444	-0.002
32	A	31	LEU	0	0.018	-0.005	6.990	-0.390	-0.390	0.000	0.000	0.000	0.000
33	A	32	THR	0	0.012	-0.017	10.361	-0.132	-0.132	0.000	0.000	0.000	0.000
34	A	33	PRO	0	0.024	0.034	9.647	0.158	0.158	0.000	0.000	0.000	0.000
35	A	34	ASN	0	-0.031	-0.024	10.807	0.071	0.071	0.000	0.000	0.000	0.000
36	A	35	LEU	0	-0.027	-0.011	12.918	0.014	0.014	0.000	0.000	0.000	0.000
37	A	36	CYS	0	-0.041	-0.017	15.100	-0.016	-0.016	0.000	0.000	0.000	0.000
38	A	37	LEU	0	-0.013	-0.007	17.305	0.027	0.027	0.000	0.000	0.000	0.000
39	A	38	TYR	0	0.059	0.017	20.854	-0.017	-0.017	0.000	0.000	0.000	0.000
40	A	39	ASP	-1	-0.796	-0.911	24.620	0.142	0.142	0.000	0.000	0.000	0.000
41	A	40	PRO	0	0.048	0.042	27.416	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	41	PHE	0	-0.026	-0.009	29.262	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	42	ALA	0	0.044	0.014	28.504	0.010	0.010	0.000	0.000	0.000	0.000
44	A	43	VAL	0	0.029	0.018	27.688	0.004	0.004	0.000	0.000	0.000	0.000
45	A	44	GLY	0	0.001	0.002	27.141	0.006	0.006	0.000	0.000	0.000	0.000
46	A	45	LEU	0	-0.063	-0.031	23.010	0.019	0.019	0.000	0.000	0.000	0.000
47	A	46	GLU	-1	-0.915	-0.947	22.936	0.078	0.078	0.000	0.000	0.000	0.000
48	A	47	GLY	0	0.017	0.010	22.693	0.008	0.008	0.000	0.000	0.000	0.000
49	A	48	VAL	0	-0.027	-0.015	19.762	0.023	0.023	0.000	0.000	0.000	0.000
50	A	49	ALA	0	0.005	-0.006	18.694	0.039	0.039	0.000	0.000	0.000	0.000
51	A	50	GLU	-1	-0.849	-0.915	17.926	0.111	0.111	0.000	0.000	0.000	0.000
52	A	51	GLU	-1	-0.919	-0.952	17.880	0.289	0.289	0.000	0.000	0.000	0.000
53	A	52	ILE	0	-0.050	-0.027	13.241	0.065	0.065	0.000	0.000	0.000	0.000
54	A	53	ARG	1	0.875	0.924	13.258	-0.024	-0.024	0.000	0.000	0.000	0.000
55	A	54	HIS	0	-0.055	-0.027	13.989	-0.022	-0.022	0.000	0.000	0.000	0.000
56	A	55	CYS	0	-0.117	-0.057	11.178	0.002	0.002	0.000	0.000	0.000	0.000
57	A	56	GLY	0	-0.004	0.012	10.219	0.126	0.126	0.000	0.000	0.000	0.000
58	A	57	PHE	0	-0.039	-0.033	7.026	0.051	0.051	0.000	0.000	0.000	0.000
59	A	58	GLU	-1	-0.879	-0.940	4.503	-1.416	-1.280	-0.001	-0.010	-0.125	0.000
60	A	59	GLY	0	0.059	0.029	6.325	0.016	0.016	0.000	0.000	0.000	0.000
61	A	60	LEU	0	-0.054	-0.012	8.874	-0.023	-0.023	0.000	0.000	0.000	0.000
62	A	61	ASN	0	-0.019	-0.004	10.458	-0.017	-0.017	0.000	0.000	0.000	0.000
63	A	62	LEU	0	-0.045	-0.018	14.006	0.010	0.010	0.000	0.000	0.000	0.000
64	A	63	THR	0	-0.001	0.004	15.562	-0.026	-0.026	0.000	0.000	0.000	0.000
65	A	64	PHE	0	-0.030	-0.032	19.225	0.031	0.031	0.000	0.000	0.000	0.000
66	A	65	THR	0	0.007	-0.019	22.069	-0.014	-0.014	0.000	0.000	0.000	0.000
67	A	66	SER	0	0.019	-0.022	25.810	0.012	0.012	0.000	0.000	0.000	0.000
68	A	67	ASP	-1	-0.852	-0.915	28.885	0.020	0.020	0.000	0.000	0.000	0.000
69	A	68	ILE	0	-0.007	-0.013	28.387	0.003	0.003	0.000	0.000	0.000	0.000
70	A	69	LYS	1	0.988	1.000	28.744	0.009	0.009	0.000	0.000	0.000	0.000
71	A	70	GLU	-1	-0.876	-0.894	26.398	0.004	0.004	0.000	0.000	0.000	0.000
72	A	71	ALA	0	-0.004	0.002	24.251	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	72	LEU	0	-0.030	-0.022	23.810	0.004	0.004	0.000	0.000	0.000	0.000
74	A	73	THR	0	0.002	-0.010	25.880	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	74	ASP	-1	-0.908	-0.951	22.739	-0.057	-0.057	0.000	0.000	0.000	0.000
76	A	75	ALA	0	-0.057	-0.013	21.601	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	76	LYS	1	0.806	0.888	19.948	0.029	0.029	0.000	0.000	0.000	0.000
78	A	77	TYR	0	0.021	-0.008	17.600	0.015	0.015	0.000	0.000	0.000	0.000
79	A	78	ILE	0	0.044	0.017	20.552	0.006	0.006	0.000	0.000	0.000	0.000
80	A	79	VAL	0	-0.010	-0.004	19.361	0.007	0.007	0.000	0.000	0.000	0.000
81	A	80	SER	0	0.033	0.022	22.316	0.004	0.004	0.000	0.000	0.000	0.000
82	A	81	SER	0	0.008	-0.016	25.211	0.008	0.008	0.000	0.000	0.000	0.000
83	A	82	GLY	0	-0.024	-0.004	26.695	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	83	GLY	0	-0.045	-0.028	29.012	-0.011	-0.011	0.000	0.000	0.000	0.000
85	A	91	THR	0	-0.028	-0.048	46.702	0.001	0.001	0.000	0.000	0.000	0.000
86	A	92	ARG	1	0.812	0.864	44.354	-0.063	-0.063	0.000	0.000	0.000	0.000
87	A	93	GLH	0	0.007	-0.022	44.461	0.003	0.003	0.000	0.000	0.000	0.000
88	A	94	ASP	-1	-0.800	-0.868	44.873	0.055	0.055	0.000	0.000	0.000	0.000
89	A	95	LEU	0	-0.006	-0.004	39.553	0.002	0.002	0.000	0.000	0.000	0.000
90	A	96	LEU	0	-0.017	0.008	39.858	0.004	0.004	0.000	0.000	0.000	0.000
91	A	97	LYS	1	0.913	0.941	40.644	-0.044	-0.044	0.000	0.000	0.000	0.000
92	A	98	GLY	0	0.017	0.011	40.324	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	99	ASN	0	0.007	0.004	35.213	0.005	0.005	0.000	0.000	0.000	0.000
94	A	100	ALA	0	0.029	0.023	36.274	0.002	0.002	0.000	0.000	0.000	0.000
95	A	101	GLU	-1	-0.799	-0.912	38.114	0.043	0.043	0.000	0.000	0.000	0.000
96	A	102	ILE	0	-0.032	-0.003	33.093	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	103	ALA	0	-0.030	-0.010	33.351	0.000	0.000	0.000	0.000	0.000	0.000
98	A	104	ALA	0	0.036	0.017	34.319	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	105	GLN	0	-0.084	-0.045	35.030	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	106	LEU	0	0.050	0.020	28.071	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	107	GLY	0	0.014	-0.002	31.540	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	108	LYS	1	0.898	0.939	33.471	-0.044	-0.044	0.000	0.000	0.000	0.000
103	A	109	ASP	-1	-0.799	-0.876	31.626	0.030	0.030	0.000	0.000	0.000	0.000
104	A	110	ILE	0	-0.004	-0.021	28.046	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	111	LYS	1	0.822	0.901	30.517	-0.031	-0.031	0.000	0.000	0.000	0.000
106	A	112	SER	0	-0.052	-0.027	33.331	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	113	TYR	0	-0.086	-0.061	29.480	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	114	CYS	0	-0.040	0.012	26.357	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	115	PRO	0	0.045	0.025	28.403	0.006	0.006	0.000	0.000	0.000	0.000
110	A	116	ASP	-1	-0.899	-0.933	26.537	-0.030	-0.030	0.000	0.000	0.000	0.000
111	A	117	CYS	0	-0.075	-0.019	24.641	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	118	LYS	1	0.825	0.893	20.964	0.061	0.061	0.000	0.000	0.000	0.000
113	A	119	HIS	0	-0.019	-0.023	22.168	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	120	VAL	0	0.052	0.022	23.196	0.005	0.005	0.000	0.000	0.000	0.000
115	A	121	ILE	0	-0.049	-0.020	21.187	0.004	0.004	0.000	0.000	0.000	0.000
116	A	122	ILE	0	0.003	0.010	25.001	0.005	0.005	0.000	0.000	0.000	0.000
117	A	123	ILE	0	-0.010	-0.022	24.665	0.004	0.004	0.000	0.000	0.000	0.000
118	A	124	PHE	0	-0.030	0.002	28.021	0.003	0.003	0.000	0.000	0.000	0.000
119	A	125	ASN	0	-0.010	-0.004	30.867	-0.010	-0.010	0.000	0.000	0.000	0.000
120	A	126	PRO	0	0.026	0.010	34.112	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	127	ALA	0	0.033	0.007	31.528	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	128	ASP	-1	-0.819	-0.916	33.184	0.087	0.087	0.000	0.000	0.000	0.000
123	A	129	ILE	0	0.038	0.019	35.742	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	130	THR	0	-0.018	-0.024	32.637	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	131	GLY	0	0.042	0.022	31.883	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	132	LEU	0	-0.004	0.004	32.821	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	133	VAL	0	-0.005	-0.002	36.136	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	134	THR	0	0.025	-0.002	30.070	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	135	LEU	0	-0.043	0.004	32.588	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	136	ILE	0	0.015	0.013	33.911	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	137	TYR	0	-0.062	-0.049	36.224	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	138	SER	0	-0.007	-0.008	31.458	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	139	GLY	0	-0.082	-0.035	33.541	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	140	LEU	0	0.002	0.022	28.215	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	141	LYS	1	0.923	0.944	29.904	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	142	PRO	0	0.037	-0.004	31.455	0.005	0.005	0.000	0.000	0.000	0.000
137	A	143	SER	0	-0.018	0.010	29.138	0.006	0.006	0.000	0.000	0.000	0.000
138	A	144	GLN	0	0.006	0.014	26.828	0.000	0.000	0.000	0.000	0.000	0.000
139	A	145	VAL	0	0.028	0.021	27.127	0.004	0.004	0.000	0.000	0.000	0.000
140	A	146	THR	0	-0.014	0.007	25.585	0.002	0.002	0.000	0.000	0.000	0.000
141	A	147	THR	0	-0.014	-0.010	27.454	0.004	0.004	0.000	0.000	0.000	0.000
142	A	148	LEU	0	-0.019	0.002	23.767	0.005	0.005	0.000	0.000	0.000	0.000
143	A	149	ALA	0	0.025	0.012	26.811	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	150	GLY	0	0.039	0.029	25.642	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	151	LEU	0	-0.025	-0.029	24.143	0.006	0.006	0.000	0.000	0.000	0.000
146	A	152	ASP	-1	-0.764	-0.868	27.277	0.154	0.154	0.000	0.000	0.000	0.000
147	A	153	SER	0	0.023	0.009	28.171	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	154	THR	0	0.008	0.013	23.651	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	155	ARG	1	0.871	0.925	26.908	-0.175	-0.175	0.000	0.000	0.000	0.000
150	A	156	LEU	0	0.026	0.012	29.651	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	157	GLN	0	-0.011	-0.009	24.509	0.008	0.008	0.000	0.000	0.000	0.000
152	A	158	SER	0	-0.021	-0.017	27.585	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	159	GLU	-1	-0.820	-0.895	29.244	0.155	0.155	0.000	0.000	0.000	0.000
154	A	160	LEU	0	0.022	0.020	32.571	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	161	ALA	0	-0.010	-0.003	29.471	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	162	LYS	1	0.833	0.899	30.390	-0.186	-0.186	0.000	0.000	0.000	0.000
157	A	163	HIS	0	-0.060	-0.028	33.036	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	164	PHE	0	0.001	-0.017	34.522	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	165	GLY	0	0.000	0.031	33.973	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	166	ILE	0	-0.039	-0.019	30.803	0.004	0.004	0.000	0.000	0.000	0.000
161	A	167	LYS	1	0.985	0.982	22.850	-0.294	-0.294	0.000	0.000	0.000	0.000
162	A	168	GLN	0	0.059	0.008	24.928	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	169	SER	0	-0.034	-0.026	22.169	-0.008	-0.008	0.000	0.000	0.000	0.000
164	A	170	LEU	0	-0.017	0.002	24.705	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	171	VAL	0	-0.017	0.019	28.190	-0.018	-0.018	0.000	0.000	0.000	0.000
166	A	172	THR	0	-0.041	-0.031	26.604	0.014	0.014	0.000	0.000	0.000	0.000
167	A	173	ASN	0	0.012	-0.007	27.770	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	174	THR	0	0.020	0.013	29.187	-0.010	-0.010	0.000	0.000	0.000	0.000
169	A	175	ARG	1	0.812	0.878	26.498	-0.156	-0.156	0.000	0.000	0.000	0.000
170	A	176	THR	0	-0.007	0.001	32.046	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	177	TYR	0	-0.043	-0.055	31.838	0.004	0.004	0.000	0.000	0.000	0.000
172	A	178	GLY	0	0.059	0.019	35.161	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	179	GLY	0	0.032	0.027	36.095	0.001	0.001	0.000	0.000	0.000	0.000
174	A	180	HIS	0	-0.015	-0.011	33.436	0.005	0.005	0.000	0.000	0.000	0.000
175	A	181	GLY	0	0.021	-0.003	34.835	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	182	GLU	-1	-0.818	-0.929	36.626	0.098	0.098	0.000	0.000	0.000	0.000
177	A	183	GLN	0	-0.028	-0.006	39.121	-0.009	-0.009	0.000	0.000	0.000	0.000
178	A	184	MET	0	-0.055	0.016	35.661	0.002	0.002	0.000	0.000	0.000	0.000
179	A	185	ALA	0	0.052	0.031	37.549	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	186	VAL	0	-0.057	-0.039	36.578	0.006	0.006	0.000	0.000	0.000	0.000
181	A	187	PHE	0	0.000	-0.001	35.879	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	188	ALA	0	0.007	0.000	36.044	0.007	0.007	0.000	0.000	0.000	0.000
183	A	189	SER	0	-0.077	-0.083	37.408	0.004	0.004	0.000	0.000	0.000	0.000
184	A	190	THR	0	-0.028	-0.007	32.959	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	191	ALA	0	-0.006	0.016	32.788	0.008	0.008	0.000	0.000	0.000	0.000
186	A	192	LYS	1	0.909	0.954	32.336	-0.128	-0.128	0.000	0.000	0.000	0.000
187	A	193	VAL	0	0.018	0.008	32.202	0.014	0.014	0.000	0.000	0.000	0.000
188	A	194	ASN	0	-0.011	-0.020	31.623	0.002	0.002	0.000	0.000	0.000	0.000
189	A	195	GLY	0	0.011	0.017	32.576	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	196	THR	0	0.022	0.011	33.951	-0.009	-0.009	0.000	0.000	0.000	0.000
191	A	197	PRO	0	-0.024	-0.008	36.244	0.009	0.009	0.000	0.000	0.000	0.000
192	A	198	LEU	0	0.005	0.003	35.462	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	199	THR	0	-0.016	-0.038	38.016	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	200	ASP	-1	-0.860	-0.907	40.957	0.086	0.086	0.000	0.000	0.000	0.000
195	A	201	LEU	0	-0.049	-0.025	38.153	0.000	0.000	0.000	0.000	0.000	0.000
196	A	202	ILE	0	0.007	0.015	39.817	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	203	GLY	0	-0.010	0.010	43.140	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	204	THR	0	-0.078	-0.046	44.147	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	205	ASP	-1	-0.805	-0.907	46.122	0.086	0.086	0.000	0.000	0.000	0.000
200	A	206	LYS	1	0.813	0.894	41.290	-0.088	-0.088	0.000	0.000	0.000	0.000
201	A	207	LEU	0	-0.039	-0.007	38.980	0.007	0.007	0.000	0.000	0.000	0.000
202	A	208	THR	0	0.053	0.026	42.797	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	209	ASN	0	0.034	-0.010	45.067	0.005	0.005	0.000	0.000	0.000	0.000
204	A	210	GLU	-1	-0.879	-0.926	45.997	0.082	0.082	0.000	0.000	0.000	0.000
205	A	211	GLN	0	0.056	0.047	42.514	0.002	0.002	0.000	0.000	0.000	0.000
206	A	212	TRP	0	0.052	0.011	37.305	0.009	0.009	0.000	0.000	0.000	0.000
207	A	213	ALA	0	-0.024	-0.015	41.409	0.004	0.004	0.000	0.000	0.000	0.000
208	A	214	GLU	-1	-0.871	-0.948	41.805	0.106	0.106	0.000	0.000	0.000	0.000
209	A	215	LEU	0	-0.053	-0.012	35.456	0.005	0.005	0.000	0.000	0.000	0.000
210	A	216	LYS	1	0.955	0.976	37.377	-0.091	-0.091	0.000	0.000	0.000	0.000
211	A	217	GLN	0	0.039	0.021	38.111	0.004	0.004	0.000	0.000	0.000	0.000
212	A	218	ARG	1	0.824	0.894	36.626	-0.127	-0.127	0.000	0.000	0.000	0.000
213	A	219	VAL	0	-0.031	-0.007	32.914	0.009	0.009	0.000	0.000	0.000	0.000
214	A	220	VAL	0	-0.036	-0.002	34.421	0.006	0.006	0.000	0.000	0.000	0.000
215	A	221	LYS	1	0.819	0.897	36.524	-0.100	-0.100	0.000	0.000	0.000	0.000
216	A	222	GLY	0	0.049	0.028	33.012	0.002	0.002	0.000	0.000	0.000	0.000
217	A	223	GLY	0	-0.037	-0.028	31.854	0.009	0.009	0.000	0.000	0.000	0.000
218	A	224	ALA	0	0.057	0.021	32.909	0.003	0.003	0.000	0.000	0.000	0.000
219	A	225	ASN	0	0.002	0.010	33.472	-0.011	-0.011	0.000	0.000	0.000	0.000
220	A	226	ILE	0	-0.016	-0.009	28.631	0.006	0.006	0.000	0.000	0.000	0.000
221	A	227	ILE	0	0.002	0.010	31.854	0.002	0.002	0.000	0.000	0.000	0.000
222	A	228	LYS	1	0.882	0.932	34.187	-0.129	-0.129	0.000	0.000	0.000	0.000
223	A	229	LEU	0	-0.011	-0.003	32.619	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	230	ARG	1	0.859	0.929	24.160	-0.260	-0.260	0.000	0.000	0.000	0.000
225	A	231	GLY	0	0.033	0.029	31.497	0.003	0.003	0.000	0.000	0.000	0.000
226	A	232	ARG	1	0.913	0.955	28.040	-0.180	-0.180	0.000	0.000	0.000	0.000
227	A	233	SER	0	0.052	0.016	30.145	0.003	0.003	0.000	0.000	0.000	0.000
228	A	234	SER	0	-0.032	-0.014	26.673	0.007	0.007	0.000	0.000	0.000	0.000
229	A	235	PHE	0	0.038	0.005	22.163	-0.011	-0.011	0.000	0.000	0.000	0.000
230	A	236	GLN	0	0.114	0.056	19.720	-0.033	-0.033	0.000	0.000	0.000	0.000
231	A	237	SER	0	0.018	0.020	20.193	0.022	0.022	0.000	0.000	0.000	0.000
232	A	238	PRO	0	0.004	-0.002	21.702	0.008	0.008	0.000	0.000	0.000	0.000
233	A	239	SER	0	0.010	0.017	18.465	-0.016	-0.016	0.000	0.000	0.000	0.000
234	A	240	TYR	0	-0.004	-0.017	13.583	0.009	0.009	0.000	0.000	0.000	0.000
235	A	241	VAL	0	0.002	-0.007	17.531	0.002	0.002	0.000	0.000	0.000	0.000
236	A	242	SER	0	0.028	-0.017	20.060	-0.028	-0.028	0.000	0.000	0.000	0.000
237	A	243	ILE	0	-0.005	0.004	14.441	-0.030	-0.030	0.000	0.000	0.000	0.000
238	A	244	GLU	-1	-0.841	-0.913	15.208	0.499	0.499	0.000	0.000	0.000	0.000
239	A	245	MET	0	-0.074	-0.021	16.830	-0.031	-0.031	0.000	0.000	0.000	0.000
240	A	246	ILE	0	0.022	0.008	16.249	-0.028	-0.028	0.000	0.000	0.000	0.000
241	A	247	ARG	1	0.820	0.894	11.195	-0.593	-0.593	0.000	0.000	0.000	0.000
242	A	248	ALA	0	-0.024	-0.004	15.326	-0.046	-0.046	0.000	0.000	0.000	0.000
243	A	249	ALA	0	-0.016	-0.014	17.934	-0.036	-0.036	0.000	0.000	0.000	0.000
244	A	250	MET	0	-0.049	-0.013	13.806	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	251	GLY	0	-0.031	-0.019	15.941	-0.044	-0.044	0.000	0.000	0.000	0.000
246	A	252	GLY	0	-0.001	0.015	13.806	-0.029	-0.029	0.000	0.000	0.000	0.000
247	A	253	GLU	-1	-0.841	-0.899	13.126	0.544	0.544	0.000	0.000	0.000	0.000
248	A	254	ALA	0	0.037	0.021	15.031	0.009	0.009	0.000	0.000	0.000	0.000
249	A	255	PHE	0	0.015	-0.003	18.658	0.037	0.037	0.000	0.000	0.000	0.000
250	A	256	ARG	1	0.839	0.897	15.885	-0.389	-0.389	0.000	0.000	0.000	0.000
251	A	257	TRP	0	-0.059	-0.021	21.668	-0.016	-0.016	0.000	0.000	0.000	0.000
252	A	258	PRO	0	0.046	0.024	25.262	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	259	ALA	0	0.004	0.001	25.763	0.015	0.015	0.000	0.000	0.000	0.000
254	A	260	GLY	0	0.002	0.011	27.781	-0.010	-0.010	0.000	0.000	0.000	0.000
255	A	261	CYS	0	-0.017	-0.025	29.696	0.003	0.003	0.000	0.000	0.000	0.000
256	A	262	TYR	0	0.081	0.020	31.711	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	263	VAL	0	-0.027	-0.013	34.938	0.001	0.001	0.000	0.000	0.000	0.000
258	A	264	ASN	0	0.005	0.007	37.713	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	265	VAL	0	-0.006	0.011	40.354	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	266	PRO	0	0.030	0.001	43.100	0.001	0.001	0.000	0.000	0.000	0.000
261	A	267	GLY	0	0.026	0.029	45.393	0.002	0.002	0.000	0.000	0.000	0.000
262	A	268	PHE	0	-0.023	-0.023	41.300	0.004	0.004	0.000	0.000	0.000	0.000
263	A	269	GLU	-1	-0.804	-0.891	42.168	0.048	0.048	0.000	0.000	0.000	0.000
264	A	270	HIS	0	0.035	0.007	41.889	0.004	0.004	0.000	0.000	0.000	0.000
265	A	271	ILE	0	0.002	0.021	38.980	0.001	0.001	0.000	0.000	0.000	0.000
266	A	272	MET	0	-0.042	0.015	31.732	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	273	MET	0	0.002	0.003	34.973	0.000	0.000	0.000	0.000	0.000	0.000
268	A	274	ALA	0	-0.011	0.013	31.824	0.003	0.003	0.000	0.000	0.000	0.000
269	A	275	MET	0	0.005	0.003	31.361	-0.008	-0.008	0.000	0.000	0.000	0.000
270	A	276	GLU	-1	-0.747	-0.816	29.234	0.149	0.149	0.000	0.000	0.000	0.000
271	A	277	THR	0	-0.030	-0.022	26.856	-0.007	-0.007	0.000	0.000	0.000	0.000
272	A	278	THR	0	-0.020	-0.014	25.218	0.010	0.010	0.000	0.000	0.000	0.000
273	A	279	ILE	0	0.007	-0.008	21.735	-0.011	-0.011	0.000	0.000	0.000	0.000
274	A	280	THR	0	-0.031	-0.046	20.714	0.016	0.016	0.000	0.000	0.000	0.000
275	A	281	LYS	1	1.029	1.015	19.763	0.029	0.029	0.000	0.000	0.000	0.000
276	A	282	ASP	-1	-0.915	-0.919	21.226	0.005	0.005	0.000	0.000	0.000	0.000
277	A	283	GLY	0	0.066	0.045	23.972	0.002	0.002	0.000	0.000	0.000	0.000
278	A	284	VAL	0	-0.083	-0.032	25.309	0.010	0.010	0.000	0.000	0.000	0.000
279	A	285	LYS	1	0.821	0.890	25.355	-0.075	-0.075	0.000	0.000	0.000	0.000
280	A	286	HIS	0	-0.025	-0.028	29.416	0.009	0.009	0.000	0.000	0.000	0.000
281	A	287	SER	0	0.002	0.018	31.982	-0.007	-0.007	0.000	0.000	0.000	0.000
282	A	288	ASP	-1	-0.779	-0.879	34.098	0.056	0.056	0.000	0.000	0.000	0.000
283	A	289	ILE	0	0.028	0.007	37.943	0.004	0.004	0.000	0.000	0.000	0.000
284	A	290	ASN	0	-0.082	-0.063	39.109	0.001	0.001	0.000	0.000	0.000	0.000
285	A	291	GLN	0	-0.017	-0.013	36.681	0.001	0.001	0.000	0.000	0.000	0.000
286	A	292	LEU	0	-0.044	0.001	34.827	0.004	0.004	0.000	0.000	0.000	0.000
287	A	293	GLY	0	0.030	0.027	37.926	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	294	ASN	0	-0.009	-0.016	39.519	-0.007	-0.007	0.000	0.000	0.000	0.000
289	A	295	GLU	-1	-0.895	-0.953	43.305	0.054	0.054	0.000	0.000	0.000	0.000
290	A	296	ALA	0	0.023	0.015	46.137	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	297	GLU	-1	-0.768	-0.854	40.250	0.093	0.093	0.000	0.000	0.000	0.000
292	A	298	ARG	1	0.917	0.947	41.481	-0.065	-0.065	0.000	0.000	0.000	0.000
293	A	299	ALA	0	0.003	0.011	43.184	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	300	ALA	0	0.009	0.002	42.797	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	301	LEU	0	-0.018	-0.006	38.327	0.002	0.002	0.000	0.000	0.000	0.000
296	A	302	LYS	1	0.837	0.919	41.780	-0.054	-0.054	0.000	0.000	0.000	0.000
297	A	303	GLU	-1	-0.919	-0.947	44.901	0.060	0.060	0.000	0.000	0.000	0.000
298	A	304	SER	0	-0.057	-0.044	39.865	0.000	0.000	0.000	0.000	0.000	0.000
299	A	305	TYR	0	0.004	-0.038	41.714	0.000	0.000	0.000	0.000	0.000	0.000
300	A	306	SER	0	-0.028	-0.028	42.620	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	307	HIS	0	-0.081	-0.023	43.233	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	308	LEU	0	0.037	0.006	38.296	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	309	ALA	0	0.002	0.013	42.091	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	310	LYS	1	0.963	0.980	44.725	-0.058	-0.058	0.000	0.000	0.000	0.000
305	A	311	LEU	0	-0.037	-0.005	40.441	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	312	ARG	1	0.817	0.853	42.121	-0.051	-0.051	0.000	0.000	0.000	0.000
307	A	313	ASP	-1	-0.795	-0.874	43.441	0.045	0.045	0.000	0.000	0.000	0.000
308	A	314	GLU	-1	-0.794	-0.845	45.977	0.057	0.057	0.000	0.000	0.000	0.000
309	A	315	VAL	0	0.003	-0.013	41.446	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	316	ILE	0	-0.028	0.001	44.836	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	317	ALA	0	-0.025	-0.003	46.910	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	318	MET	0	-0.115	-0.052	45.440	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	319	GLY	0	0.001	0.004	47.540	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	320	ILE	0	-0.055	-0.006	40.980	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	321	ILE	0	-0.021	-0.003	40.808	0.000	0.000	0.000	0.000	0.000	0.000
316	A	322	PRO	0	0.047	0.020	43.178	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	323	ALA	0	0.081	0.045	46.139	0.003	0.003	0.000	0.000	0.000	0.000
318	A	324	ILE	0	-0.006	-0.017	45.683	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	325	ALA	0	-0.057	-0.028	46.817	0.000	0.000	0.000	0.000	0.000	0.000
320	A	326	ASP	-1	-0.882	-0.936	47.154	0.023	0.023	0.000	0.000	0.000	0.000
321	A	327	TRP	0	-0.108	-0.052	41.181	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:SER)