FMO DATABASE

FMODB ID: 2N88R

Calculation Name: 3L6D-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3L6D

Chain ID: A

ChEMBL ID:

UniProt ID: Q88J51

Base Structure: X-ray

Registration Date: 2023-09-23

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	OptH
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	293
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3473183.78365
FMO2-HF: Nuclear repulsion	3363673.05005
FMO2-HF: Total energy	-109510.7336
FMO2-MP2: Total energy	-109832.009489

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:2:SER)

Summations of interaction energy for fragment #1(A:2: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.
-5.227	-3.082	-0.002	-0.808	-1.335	0.002

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.017 / q_NPA : -0.021

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	4	SER	0	-0.032	-0.009	3.796	-3.878	-2.145	-0.004	-0.759	-0.970	0.002
4	A	5	ASP	-1	-0.921	-0.967	3.544	-3.154	-2.797	0.003	-0.044	-0.316	0.000
5	A	6	GLU	-1	-0.880	-0.912	4.882	0.683	0.738	-0.001	-0.005	-0.049	0.000
6	A	7	SER	0	0.006	0.003	8.138	-0.158	-0.158	0.000	0.000	0.000	0.000
7	A	8	PHE	0	-0.032	-0.016	9.726	0.101	0.101	0.000	0.000	0.000	0.000
8	A	9	GLU	-1	-0.945	-0.974	13.032	-0.269	-0.269	0.000	0.000	0.000	0.000
9	A	10	PHE	0	-0.060	-0.051	15.936	-0.014	-0.014	0.000	0.000	0.000	0.000
10	A	11	ASP	-1	-0.803	-0.898	15.517	-0.024	-0.024	0.000	0.000	0.000	0.000
11	A	12	VAL	0	-0.017	-0.015	16.698	0.047	0.047	0.000	0.000	0.000	0.000
12	A	13	SER	0	-0.007	-0.023	19.131	-0.041	-0.041	0.000	0.000	0.000	0.000
13	A	14	VAL	0	-0.047	-0.019	21.614	0.017	0.017	0.000	0.000	0.000	0.000
14	A	15	ILE	0	-0.004	-0.001	24.335	-0.014	-0.014	0.000	0.000	0.000	0.000
15	A	16	GLY	0	0.043	0.024	27.258	0.005	0.005	0.000	0.000	0.000	0.000
16	A	17	LEU	0	-0.028	-0.013	29.139	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	18	GLY	0	0.063	0.025	32.708	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	19	ALA	0	-0.017	-0.014	34.605	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	20	MET	0	0.064	0.034	31.362	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	21	GLY	0	0.094	0.049	29.852	0.000	0.000	0.000	0.000	0.000	0.000
21	A	22	THR	0	-0.074	-0.046	29.963	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	23	ILE	0	-0.010	0.002	31.528	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	24	MET	0	0.008	0.004	27.178	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	25	ALA	0	0.060	0.027	26.762	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	26	GLN	0	-0.041	-0.028	27.664	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	27	VAL	0	-0.047	-0.018	27.311	-0.012	-0.012	0.000	0.000	0.000	0.000
27	A	28	LEU	0	0.010	0.006	22.392	-0.011	-0.011	0.000	0.000	0.000	0.000
28	A	29	LEU	0	0.046	0.018	24.873	-0.011	-0.011	0.000	0.000	0.000	0.000
29	A	30	LYS	1	0.906	0.965	26.473	-0.018	-0.018	0.000	0.000	0.000	0.000
30	A	31	GLN	0	-0.107	-0.077	24.530	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	32	GLY	0	0.009	0.017	23.835	-0.010	-0.010	0.000	0.000	0.000	0.000
32	A	33	LYS	1	0.860	0.950	19.935	-0.027	-0.027	0.000	0.000	0.000	0.000
33	A	34	ARG	1	0.903	0.962	14.248	0.123	0.123	0.000	0.000	0.000	0.000
34	A	35	VAL	0	0.000	-0.001	20.145	0.021	0.021	0.000	0.000	0.000	0.000
35	A	36	ALA	0	0.016	0.029	21.604	-0.015	-0.015	0.000	0.000	0.000	0.000
36	A	37	ILE	0	-0.012	-0.007	23.234	0.018	0.018	0.000	0.000	0.000	0.000
37	A	38	TRP	0	0.057	0.020	26.288	0.000	0.000	0.000	0.000	0.000	0.000
38	A	39	ASN	0	-0.007	-0.023	28.358	0.012	0.012	0.000	0.000	0.000	0.000
39	A	40	ARG	1	1.002	1.016	31.889	-0.106	-0.106	0.000	0.000	0.000	0.000
40	A	41	SER	0	-0.014	-0.010	34.533	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	42	PRO	0	0.070	0.022	34.350	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	43	GLY	0	0.027	0.015	35.421	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.910	0.968	34.673	-0.045	-0.045	0.000	0.000	0.000	0.000
44	A	45	ALA	0	0.030	0.010	31.754	0.000	0.000	0.000	0.000	0.000	0.000
45	A	46	ALA	0	-0.006	0.015	33.172	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	47	ALA	0	0.000	-0.006	35.071	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	48	LEU	0	0.015	0.003	30.113	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	49	VAL	0	0.024	0.020	30.152	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	50	ALA	0	-0.059	-0.020	31.278	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	51	ALA	0	-0.076	-0.053	31.355	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	52	GLY	0	0.023	0.022	28.377	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	53	ALA	0	-0.057	-0.019	26.082	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	54	HIS	0	0.032	0.018	23.661	-0.015	-0.015	0.000	0.000	0.000	0.000
54	A	55	LEU	0	-0.038	-0.028	25.856	0.015	0.015	0.000	0.000	0.000	0.000
55	A	56	CYS	0	-0.035	0.001	23.855	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	57	GLU	-1	-0.914	-0.967	26.357	0.070	0.070	0.000	0.000	0.000	0.000
57	A	58	SER	0	-0.041	-0.029	26.500	0.007	0.007	0.000	0.000	0.000	0.000
58	A	59	VAL	0	0.073	0.033	25.235	0.001	0.001	0.000	0.000	0.000	0.000
59	A	60	LYS	1	0.916	0.992	22.055	-0.212	-0.212	0.000	0.000	0.000	0.000
60	A	61	ALA	0	-0.012	0.001	21.624	0.020	0.020	0.000	0.000	0.000	0.000
61	A	62	ALA	0	0.059	0.009	20.892	0.002	0.002	0.000	0.000	0.000	0.000
62	A	63	LEU	0	-0.017	0.016	19.872	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	64	SER	0	-0.036	-0.016	17.093	0.049	0.049	0.000	0.000	0.000	0.000
64	A	65	ALA	0	0.000	-0.002	16.083	0.007	0.007	0.000	0.000	0.000	0.000
65	A	66	SER	0	-0.005	-0.004	15.639	-0.059	-0.059	0.000	0.000	0.000	0.000
66	A	67	PRO	0	0.023	0.027	11.893	0.055	0.055	0.000	0.000	0.000	0.000
67	A	68	ALA	0	0.027	0.011	13.855	0.081	0.081	0.000	0.000	0.000	0.000
68	A	69	THR	0	-0.037	-0.023	16.806	-0.070	-0.070	0.000	0.000	0.000	0.000
69	A	70	ILE	0	0.016	0.008	20.493	0.016	0.016	0.000	0.000	0.000	0.000
70	A	71	PHE	0	-0.004	-0.006	23.281	-0.014	-0.014	0.000	0.000	0.000	0.000
71	A	72	VAL	0	-0.026	-0.022	26.403	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	73	LEU	0	-0.053	-0.041	29.489	-0.013	-0.013	0.000	0.000	0.000	0.000
73	A	74	LEU	0	-0.054	-0.019	32.468	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	75	ASP	-1	-0.798	-0.909	35.543	0.102	0.102	0.000	0.000	0.000	0.000
75	A	76	ASN	0	0.087	0.024	33.098	0.013	0.013	0.000	0.000	0.000	0.000
76	A	77	HIS	0	0.021	0.009	34.070	0.013	0.013	0.000	0.000	0.000	0.000
77	A	78	ALA	0	0.010	0.015	34.421	0.004	0.004	0.000	0.000	0.000	0.000
78	A	79	THR	0	-0.009	-0.006	28.828	0.005	0.005	0.000	0.000	0.000	0.000
79	A	80	HIS	0	0.023	0.003	30.290	0.014	0.014	0.000	0.000	0.000	0.000
80	A	81	GLU	-1	-0.969	-0.975	32.013	0.108	0.108	0.000	0.000	0.000	0.000
81	A	82	VAL	0	-0.059	-0.042	27.812	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	83	LEU	0	-0.004	-0.019	25.325	0.006	0.006	0.000	0.000	0.000	0.000
83	A	84	GLY	0	0.004	0.024	28.296	0.012	0.012	0.000	0.000	0.000	0.000
84	A	85	MET	0	-0.070	-0.020	29.661	-0.011	-0.011	0.000	0.000	0.000	0.000
85	A	86	PRO	0	0.008	-0.011	29.050	0.015	0.015	0.000	0.000	0.000	0.000
86	A	87	GLY	0	0.000	-0.031	26.185	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	88	VAL	0	0.002	0.002	24.116	0.023	0.023	0.000	0.000	0.000	0.000
88	A	89	ALA	0	0.076	0.032	23.248	0.026	0.026	0.000	0.000	0.000	0.000
89	A	90	ARG	1	0.963	0.970	19.933	-0.263	-0.263	0.000	0.000	0.000	0.000
90	A	91	ALA	0	-0.053	-0.023	19.498	0.034	0.034	0.000	0.000	0.000	0.000
91	A	92	LEU	0	0.026	0.015	18.946	0.009	0.009	0.000	0.000	0.000	0.000
92	A	93	ALA	0	-0.014	0.013	16.358	0.044	0.044	0.000	0.000	0.000	0.000
93	A	94	HIS	0	-0.004	-0.017	11.567	0.071	0.071	0.000	0.000	0.000	0.000
94	A	95	ARG	1	0.762	0.909	12.565	-0.531	-0.531	0.000	0.000	0.000	0.000
95	A	96	THR	0	0.024	0.016	14.286	0.011	0.011	0.000	0.000	0.000	0.000
96	A	97	ILE	0	-0.033	-0.009	16.636	-0.057	-0.057	0.000	0.000	0.000	0.000
97	A	98	VAL	0	0.017	0.000	19.641	0.009	0.009	0.000	0.000	0.000	0.000
98	A	99	ASP	-1	-0.800	-0.879	22.147	0.166	0.166	0.000	0.000	0.000	0.000
99	A	100	TYR	0	-0.015	-0.031	24.295	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	101	THR	0	-0.027	0.008	28.488	-0.021	-0.021	0.000	0.000	0.000	0.000
101	A	102	THR	0	-0.050	-0.015	31.270	0.005	0.005	0.000	0.000	0.000	0.000
102	A	103	ASN	0	-0.055	-0.032	31.282	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	104	ALA	0	-0.001	0.008	35.145	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	105	GLN	0	-0.028	-0.034	33.568	0.018	0.018	0.000	0.000	0.000	0.000
105	A	106	ASP	-1	-0.852	-0.961	33.721	0.140	0.140	0.000	0.000	0.000	0.000
106	A	107	GLU	-1	-0.812	-0.915	33.557	0.144	0.144	0.000	0.000	0.000	0.000
107	A	108	GLY	0	-0.045	-0.015	29.971	0.011	0.011	0.000	0.000	0.000	0.000
108	A	109	LEU	0	0.007	0.037	28.518	0.017	0.017	0.000	0.000	0.000	0.000
109	A	110	ALA	0	0.021	0.021	28.670	0.019	0.019	0.000	0.000	0.000	0.000
110	A	111	LEU	0	-0.006	-0.002	27.435	0.015	0.015	0.000	0.000	0.000	0.000
111	A	112	GLN	0	0.004	0.006	23.866	0.035	0.035	0.000	0.000	0.000	0.000
112	A	113	GLY	0	0.017	0.013	24.145	0.031	0.031	0.000	0.000	0.000	0.000
113	A	114	LEU	0	-0.027	-0.017	25.046	0.023	0.023	0.000	0.000	0.000	0.000
114	A	115	VAL	0	-0.021	-0.021	20.493	0.015	0.015	0.000	0.000	0.000	0.000
115	A	116	ASN	0	-0.009	-0.012	19.440	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	117	GLN	0	-0.045	-0.022	20.607	0.033	0.033	0.000	0.000	0.000	0.000
117	A	118	ALA	0	-0.073	-0.019	21.542	0.007	0.007	0.000	0.000	0.000	0.000
118	A	119	GLY	0	-0.012	-0.007	17.616	0.020	0.020	0.000	0.000	0.000	0.000
119	A	120	GLY	0	0.024	0.034	16.052	0.099	0.099	0.000	0.000	0.000	0.000
120	A	121	HIS	0	-0.055	-0.031	13.599	0.083	0.083	0.000	0.000	0.000	0.000
121	A	122	TYR	0	-0.057	-0.071	17.684	-0.042	-0.042	0.000	0.000	0.000	0.000
122	A	123	VAL	0	0.013	0.010	18.718	0.005	0.005	0.000	0.000	0.000	0.000
123	A	124	LYS	1	0.933	0.980	21.652	-0.195	-0.195	0.000	0.000	0.000	0.000
124	A	125	GLY	0	0.044	0.006	25.075	0.005	0.005	0.000	0.000	0.000	0.000
125	A	126	MET	0	-0.051	-0.026	26.516	-0.011	-0.011	0.000	0.000	0.000	0.000
126	A	127	ILE	0	-0.019	-0.015	28.567	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	128	VAL	0	0.000	0.012	30.784	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	129	ALA	0	0.006	-0.002	33.405	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	130	TYR	0	0.029	0.014	35.155	0.002	0.002	0.000	0.000	0.000	0.000
130	A	131	PRO	0	0.052	0.004	34.878	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	132	ARG	1	0.926	0.967	35.009	-0.039	-0.039	0.000	0.000	0.000	0.000
132	A	133	ASN	0	-0.014	-0.004	35.161	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	134	VAL	0	0.056	0.043	29.468	0.002	0.002	0.000	0.000	0.000	0.000
134	A	135	GLY	0	-0.014	-0.018	28.678	-0.008	-0.008	0.000	0.000	0.000	0.000
135	A	136	HIS	0	-0.063	-0.005	29.756	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	137	ARG	1	0.836	0.897	25.487	-0.027	-0.027	0.000	0.000	0.000	0.000
137	A	138	GLU	-1	-0.889	-0.958	30.549	0.027	0.027	0.000	0.000	0.000	0.000
138	A	139	SER	0	-0.071	-0.040	31.269	0.003	0.003	0.000	0.000	0.000	0.000
139	A	140	HIS	0	0.061	0.036	29.938	0.008	0.008	0.000	0.000	0.000	0.000
140	A	141	SER	0	-0.026	-0.012	26.472	0.006	0.006	0.000	0.000	0.000	0.000
141	A	142	ILE	0	0.010	0.013	27.698	0.001	0.001	0.000	0.000	0.000	0.000
142	A	143	HIS	0	0.015	0.011	23.060	0.003	0.003	0.000	0.000	0.000	0.000
143	A	144	THR	0	-0.010	-0.016	24.419	0.000	0.000	0.000	0.000	0.000	0.000
144	A	145	GLY	0	0.011	0.013	22.962	0.007	0.007	0.000	0.000	0.000	0.000
145	A	146	ASP	-1	-0.813	-0.919	16.634	0.650	0.650	0.000	0.000	0.000	0.000
146	A	147	ARG	1	0.965	0.974	18.431	-0.297	-0.297	0.000	0.000	0.000	0.000
147	A	148	GLU	-1	-0.909	-0.965	12.210	1.023	1.023	0.000	0.000	0.000	0.000
148	A	149	ALA	0	-0.002	0.007	13.788	0.019	0.019	0.000	0.000	0.000	0.000
149	A	150	PHE	0	-0.031	-0.030	14.927	-0.048	-0.048	0.000	0.000	0.000	0.000
150	A	151	GLU	-1	-0.848	-0.940	14.945	0.229	0.229	0.000	0.000	0.000	0.000
151	A	152	GLN	0	-0.061	-0.010	9.901	-0.032	-0.032	0.000	0.000	0.000	0.000
152	A	153	HIS	0	0.000	-0.006	12.509	-0.158	-0.158	0.000	0.000	0.000	0.000
153	A	154	ARG	1	0.868	0.953	15.366	-0.238	-0.238	0.000	0.000	0.000	0.000
154	A	155	ALA	0	0.028	0.020	16.551	-0.030	-0.030	0.000	0.000	0.000	0.000
155	A	156	LEU	0	-0.026	-0.019	17.208	-0.032	-0.032	0.000	0.000	0.000	0.000
156	A	157	LEU	0	-0.018	-0.020	18.912	-0.021	-0.021	0.000	0.000	0.000	0.000
157	A	158	GLU	-1	-0.837	-0.919	21.190	0.078	0.078	0.000	0.000	0.000	0.000
158	A	159	GLY	0	-0.041	-0.010	22.393	-0.021	-0.021	0.000	0.000	0.000	0.000
159	A	160	LEU	0	0.007	-0.010	24.141	-0.014	-0.014	0.000	0.000	0.000	0.000
160	A	161	ALA	0	-0.030	-0.013	26.012	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	162	GLY	0	-0.042	-0.004	26.227	0.007	0.007	0.000	0.000	0.000	0.000
162	A	163	HIS	0	0.020	0.041	26.490	0.004	0.004	0.000	0.000	0.000	0.000
163	A	164	THR	0	0.004	-0.026	22.576	0.013	0.013	0.000	0.000	0.000	0.000
164	A	165	VAL	0	0.001	0.005	25.423	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	166	PHE	0	-0.025	0.006	21.395	0.007	0.007	0.000	0.000	0.000	0.000
166	A	167	LEU	0	-0.012	-0.003	24.359	-0.009	-0.009	0.000	0.000	0.000	0.000
167	A	168	PRO	0	0.039	0.032	25.936	0.022	0.022	0.000	0.000	0.000	0.000
168	A	169	TRP	0	0.032	0.003	25.866	-0.013	-0.013	0.000	0.000	0.000	0.000
169	A	170	ASP	-1	-0.871	-0.932	28.592	0.173	0.173	0.000	0.000	0.000	0.000
170	A	171	GLU	-1	-0.917	-0.982	30.379	0.151	0.151	0.000	0.000	0.000	0.000
171	A	172	ALA	0	-0.012	0.003	28.455	-0.012	-0.012	0.000	0.000	0.000	0.000
172	A	173	LEU	0	0.031	0.005	30.565	-0.012	-0.012	0.000	0.000	0.000	0.000
173	A	174	ALA	0	0.009	0.018	33.158	-0.011	-0.011	0.000	0.000	0.000	0.000
174	A	175	PHE	0	0.032	0.000	32.486	-0.010	-0.010	0.000	0.000	0.000	0.000
175	A	176	ALA	0	0.020	0.005	32.962	-0.009	-0.009	0.000	0.000	0.000	0.000
176	A	177	THR	0	-0.030	0.002	34.893	-0.009	-0.009	0.000	0.000	0.000	0.000
177	A	178	VAL	0	0.001	-0.009	38.113	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	179	LEU	0	0.002	0.017	34.593	-0.007	-0.007	0.000	0.000	0.000	0.000
179	A	180	HIS	0	-0.054	-0.054	34.817	-0.008	-0.008	0.000	0.000	0.000	0.000
180	A	181	ALA	0	-0.018	0.007	39.899	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	182	HIS	0	0.044	0.022	41.655	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	183	ALA	0	0.002	0.006	40.414	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	184	PHE	0	-0.023	-0.035	40.202	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	185	ALA	0	0.016	0.014	44.594	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	186	ALA	0	0.033	0.020	45.778	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	187	MET	0	-0.061	-0.024	44.383	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	188	VAL	0	0.022	0.006	47.902	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	189	THR	0	-0.036	-0.009	50.611	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	190	PHE	0	0.001	0.005	50.834	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	191	PHE	0	-0.021	-0.024	48.531	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	192	GLU	-1	-0.762	-0.873	54.027	0.036	0.036	0.000	0.000	0.000	0.000
192	A	193	ALA	0	0.013	0.013	56.006	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	194	VAL	0	-0.018	-0.017	55.333	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	195	GLY	0	-0.015	-0.002	58.036	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	196	ALA	0	0.018	0.000	59.950	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	197	GLY	0	0.000	-0.006	61.233	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	198	ASP	-1	-0.941	-0.974	62.215	0.020	0.020	0.000	0.000	0.000	0.000
198	A	199	ARG	1	0.945	0.976	63.976	-0.026	-0.026	0.000	0.000	0.000	0.000
199	A	200	PHE	0	-0.044	-0.005	65.199	0.000	0.000	0.000	0.000	0.000	0.000
200	A	201	GLY	0	-0.027	-0.001	67.400	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	202	LEU	0	-0.053	-0.024	63.601	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	203	PRO	0	0.019	0.026	63.755	0.001	0.001	0.000	0.000	0.000	0.000
203	A	204	VAL	0	0.130	0.041	57.825	0.000	0.000	0.000	0.000	0.000	0.000
204	A	205	SER	0	-0.071	-0.039	58.770	0.000	0.000	0.000	0.000	0.000	0.000
205	A	206	LYS	1	0.960	0.976	59.159	-0.011	-0.011	0.000	0.000	0.000	0.000
206	A	207	THR	0	0.004	-0.011	59.139	0.000	0.000	0.000	0.000	0.000	0.000
207	A	208	ALA	0	0.048	0.041	54.679	0.001	0.001	0.000	0.000	0.000	0.000
208	A	209	ARG	1	0.904	0.957	50.679	-0.014	-0.014	0.000	0.000	0.000	0.000
209	A	210	LEU	0	0.040	0.024	54.799	0.000	0.000	0.000	0.000	0.000	0.000
210	A	211	LEU	0	0.035	0.028	55.652	0.000	0.000	0.000	0.000	0.000	0.000
211	A	212	LEU	0	-0.008	0.004	48.513	0.001	0.001	0.000	0.000	0.000	0.000
212	A	213	GLU	-1	-0.929	-0.995	52.021	0.015	0.015	0.000	0.000	0.000	0.000
213	A	214	THR	0	-0.066	-0.035	53.322	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	215	SER	0	-0.037	-0.023	53.059	0.001	0.001	0.000	0.000	0.000	0.000
215	A	216	ARG	1	0.971	0.995	46.853	-0.018	-0.018	0.000	0.000	0.000	0.000
216	A	217	PHE	0	-0.009	-0.013	49.013	0.002	0.002	0.000	0.000	0.000	0.000
217	A	218	PHE	0	0.047	0.036	50.058	0.001	0.001	0.000	0.000	0.000	0.000
218	A	219	VAL	0	0.032	0.012	47.770	0.001	0.001	0.000	0.000	0.000	0.000
219	A	220	ALA	0	-0.026	-0.019	45.386	0.002	0.002	0.000	0.000	0.000	0.000
220	A	221	ASP	-1	-0.902	-0.947	46.192	0.028	0.028	0.000	0.000	0.000	0.000
221	A	222	ALA	0	0.035	0.017	48.355	0.002	0.002	0.000	0.000	0.000	0.000
222	A	223	LEU	0	-0.076	-0.057	44.628	0.002	0.002	0.000	0.000	0.000	0.000
223	A	224	GLU	-1	-0.936	-0.960	42.853	0.035	0.035	0.000	0.000	0.000	0.000
224	A	225	GLU	-1	-0.761	-0.854	44.831	0.035	0.035	0.000	0.000	0.000	0.000
225	A	226	ALA	0	-0.021	-0.023	46.772	0.001	0.001	0.000	0.000	0.000	0.000
226	A	227	VAL	0	-0.001	0.003	40.556	0.003	0.003	0.000	0.000	0.000	0.000
227	A	228	ARG	1	0.869	0.923	43.407	-0.033	-0.033	0.000	0.000	0.000	0.000
228	A	229	ARG	1	0.811	0.899	44.716	-0.034	-0.034	0.000	0.000	0.000	0.000
229	A	230	LEU	0	-0.036	-0.026	43.995	0.001	0.001	0.000	0.000	0.000	0.000
230	A	231	GLU	-1	-0.966	-0.975	38.873	0.063	0.063	0.000	0.000	0.000	0.000
231	A	232	THR	0	-0.098	-0.033	42.559	0.001	0.001	0.000	0.000	0.000	0.000
232	A	233	GLN	0	-0.087	-0.052	44.892	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	234	ASP	-1	-0.910	-0.941	47.458	0.036	0.036	0.000	0.000	0.000	0.000
234	A	235	PHE	0	0.026	-0.005	48.292	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	236	LYS	1	0.920	0.970	52.942	-0.037	-0.037	0.000	0.000	0.000	0.000
236	A	237	GLY	0	0.054	0.033	55.877	0.000	0.000	0.000	0.000	0.000	0.000
237	A	238	ASP	-1	-0.955	-0.984	56.233	0.028	0.028	0.000	0.000	0.000	0.000
238	A	239	GLN	0	0.017	0.004	55.153	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	240	ALA	0	0.003	-0.001	55.467	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	241	ARG	1	0.795	0.866	57.123	-0.027	-0.027	0.000	0.000	0.000	0.000
241	A	242	LEU	0	0.020	0.021	55.942	0.000	0.000	0.000	0.000	0.000	0.000
242	A	243	ASP	-1	-0.768	-0.853	58.898	0.029	0.029	0.000	0.000	0.000	0.000
243	A	244	VAL	0	0.026	0.010	61.464	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	245	HIS	0	-0.047	-0.029	57.229	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	246	ALA	0	0.011	0.012	60.668	0.000	0.000	0.000	0.000	0.000	0.000
246	A	247	ASP	-1	-0.885	-0.931	62.294	0.027	0.027	0.000	0.000	0.000	0.000
247	A	248	ALA	0	-0.033	-0.017	62.060	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	249	PHE	0	-0.012	-0.032	56.499	0.000	0.000	0.000	0.000	0.000	0.000
249	A	250	ALA	0	0.028	0.018	62.259	0.000	0.000	0.000	0.000	0.000	0.000
250	A	251	HIS	0	-0.031	-0.030	65.594	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	252	ILE	0	-0.013	0.007	60.923	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	253	ALA	0	0.038	0.011	63.649	0.000	0.000	0.000	0.000	0.000	0.000
253	A	254	GLN	0	-0.014	0.001	65.006	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	255	SER	0	-0.019	-0.021	67.108	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	256	LEU	0	-0.043	-0.022	62.001	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	257	HIS	0	-0.043	-0.051	64.472	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	258	ALA	0	-0.075	-0.023	68.401	0.000	0.000	0.000	0.000	0.000	0.000
258	A	259	GLN	0	-0.067	-0.029	68.368	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	260	GLY	0	-0.010	0.007	69.636	0.000	0.000	0.000	0.000	0.000	0.000
260	A	261	VAL	0	-0.097	-0.039	64.128	0.000	0.000	0.000	0.000	0.000	0.000
261	A	262	TRP	0	-0.015	-0.012	58.648	0.001	0.001	0.000	0.000	0.000	0.000
262	A	263	THR	0	-0.004	-0.010	59.997	0.000	0.000	0.000	0.000	0.000	0.000
263	A	264	PRO	0	0.013	0.023	57.480	0.001	0.001	0.000	0.000	0.000	0.000
264	A	265	VAL	0	-0.007	-0.012	52.857	0.002	0.002	0.000	0.000	0.000	0.000
265	A	266	PHE	0	0.019	-0.013	55.983	0.001	0.001	0.000	0.000	0.000	0.000
266	A	267	ASP	-1	-0.832	-0.907	57.997	0.034	0.034	0.000	0.000	0.000	0.000
267	A	268	ALA	0	-0.015	-0.011	55.624	0.000	0.000	0.000	0.000	0.000	0.000
268	A	269	VAL	0	-0.021	-0.008	53.932	0.001	0.001	0.000	0.000	0.000	0.000
269	A	270	CYS	0	-0.027	-0.008	56.305	0.000	0.000	0.000	0.000	0.000	0.000
270	A	271	GLN	0	-0.027	-0.013	58.526	0.000	0.000	0.000	0.000	0.000	0.000
271	A	272	VAL	0	-0.026	-0.012	53.369	0.001	0.001	0.000	0.000	0.000	0.000
272	A	273	VAL	0	0.046	0.023	56.074	0.001	0.001	0.000	0.000	0.000	0.000
273	A	274	GLN	0	0.018	0.013	58.006	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	275	ARG	1	0.943	0.974	55.355	-0.050	-0.050	0.000	0.000	0.000	0.000
275	A	276	ALA	0	0.001	0.014	56.107	0.000	0.000	0.000	0.000	0.000	0.000
276	A	277	ALA	0	0.029	0.002	58.013	0.000	0.000	0.000	0.000	0.000	0.000
277	A	278	ALA	0	-0.054	-0.025	61.436	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	279	MET	0	-0.135	-0.064	55.321	0.000	0.000	0.000	0.000	0.000	0.000
279	A	280	GLY	0	0.017	0.015	59.539	0.001	0.001	0.000	0.000	0.000	0.000
280	A	281	TYR	0	0.009	-0.006	54.271	0.000	0.000	0.000	0.000	0.000	0.000
281	A	282	GLY	0	0.028	0.019	58.680	0.000	0.000	0.000	0.000	0.000	0.000
282	A	283	ASP	-1	-0.942	-0.962	60.351	0.034	0.034	0.000	0.000	0.000	0.000
283	A	284	GLN	0	0.009	-0.012	54.918	0.001	0.001	0.000	0.000	0.000	0.000
284	A	285	ASP	-1	-0.811	-0.911	52.388	0.037	0.037	0.000	0.000	0.000	0.000
285	A	286	ILE	0	0.045	0.033	52.775	0.002	0.002	0.000	0.000	0.000	0.000
286	A	287	ALA	0	0.049	0.033	48.952	0.002	0.002	0.000	0.000	0.000	0.000
287	A	288	ALA	0	-0.059	-0.042	50.104	0.004	0.004	0.000	0.000	0.000	0.000
288	A	289	THR	0	-0.021	-0.037	51.912	0.001	0.001	0.000	0.000	0.000	0.000
289	A	290	THR	0	-0.020	-0.010	46.130	0.002	0.002	0.000	0.000	0.000	0.000
290	A	291	LYS	1	0.871	0.953	48.924	-0.047	-0.047	0.000	0.000	0.000	0.000
291	A	292	SER	0	-0.089	-0.034	50.465	0.001	0.001	0.000	0.000	0.000	0.000
292	A	293	PHE	0	-0.028	-0.020	48.621	0.000	0.000	0.000	0.000	0.000	0.000
293	A	294	ALA	0	-0.046	-0.002	48.146	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)