FMO DATABASE

FMODB ID: NN76Q

Calculation Name: 1XKJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1XKJ

Chain ID: A

ChEMBL ID:

UniProt ID: P07739

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:

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	324
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5038243.625246
FMO2-HF: Nuclear repulsion	4909016.05223
FMO2-HF: Total energy	-129227.573017
FMO2-MP2: Total energy	-129599.716071

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.
-33.504	-20.093	17.76	-10.987	-20.185	-0.066

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 : -0.022

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	PHE	0	0.055	0.015	2.678	-7.087	-3.240	5.367	-2.465	-6.750	-0.013
4	A	4	GLY	0	0.033	0.006	4.681	0.302	0.356	-0.001	-0.007	-0.046	0.000
5	A	5	LEU	0	-0.009	0.004	8.364	0.121	0.121	0.000	0.000	0.000	0.000
6	A	6	PHE	0	-0.050	-0.031	11.378	-0.061	-0.061	0.000	0.000	0.000	0.000
7	A	7	PHE	0	0.023	0.015	14.178	0.038	0.038	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.005	-0.018	17.182	-0.006	-0.006	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.033	-0.046	19.531	0.023	0.023	0.000	0.000	0.000	0.000
10	A	10	PHE	0	-0.005	0.007	21.067	0.007	0.007	0.000	0.000	0.000	0.000
11	A	11	MET	0	-0.010	0.015	24.394	0.007	0.007	0.000	0.000	0.000	0.000
12	A	12	ASN	0	-0.001	-0.015	27.103	0.007	0.007	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.011	-0.019	30.299	0.001	0.001	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.843	0.927	29.488	0.054	0.054	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.747	0.869	22.992	0.084	0.084	0.000	0.000	0.000	0.000
16	A	16	SER	0	0.022	-0.012	29.724	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	17	SER	0	0.059	0.004	29.470	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.903	-0.929	29.109	-0.077	-0.077	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.074	0.041	29.292	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.002	0.003	24.717	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	21	ILE	0	0.003	0.006	24.391	-0.011	-0.011	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.968	-0.981	25.271	-0.077	-0.077	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.766	-0.871	22.774	-0.097	-0.097	0.000	0.000	0.000	0.000
24	A	24	MET	0	-0.021	0.034	20.067	-0.015	-0.015	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.033	-0.019	20.711	-0.014	-0.014	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.914	-0.954	22.358	-0.097	-0.097	0.000	0.000	0.000	0.000
27	A	27	THR	0	-0.032	-0.041	17.032	0.001	0.001	0.000	0.000	0.000	0.000
28	A	28	ALA	0	-0.011	-0.008	17.507	-0.019	-0.019	0.000	0.000	0.000	0.000
29	A	29	HIS	0	0.004	0.005	18.300	-0.016	-0.016	0.000	0.000	0.000	0.000
30	A	30	TYR	0	-0.072	-0.066	17.540	0.003	0.003	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.019	-0.010	13.133	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.752	-0.860	14.806	-0.215	-0.215	0.000	0.000	0.000	0.000
33	A	33	GLN	0	-0.101	-0.034	16.898	0.025	0.025	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.078	-0.025	13.295	0.018	0.018	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.906	0.938	9.625	0.202	0.202	0.000	0.000	0.000	0.000
36	A	36	PHE	0	-0.022	-0.003	8.443	-0.241	-0.241	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.832	-0.903	7.536	-0.578	-0.578	0.000	0.000	0.000	0.000
38	A	38	THR	0	-0.021	-0.032	9.365	0.229	0.229	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.014	0.006	10.982	-0.048	-0.048	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.005	-0.002	13.326	0.013	0.013	0.000	0.000	0.000	0.000
41	A	41	VAL	0	-0.005	-0.005	15.115	0.026	0.026	0.000	0.000	0.000	0.000
42	A	42	TYR	0	-0.012	0.002	18.186	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.786	-0.884	19.252	-0.152	-0.152	0.000	0.000	0.000	0.000
44	A	44	ASN	0	0.009	0.003	22.458	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	45	HIS	0	-0.031	-0.023	25.015	0.015	0.015	0.000	0.000	0.000	0.000
46	A	46	PHE	0	-0.058	-0.041	28.847	0.001	0.001	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.020	-0.015	28.056	0.005	0.005	0.000	0.000	0.000	0.000
48	A	48	ASN	0	0.003	-0.021	28.996	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	49	ASN	0	-0.029	-0.017	24.403	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.044	0.007	24.071	-0.015	-0.015	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.038	-0.019	24.684	0.006	0.006	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.043	-0.011	23.634	0.008	0.008	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.121	0.066	24.857	-0.011	-0.011	0.000	0.000	0.000	0.000
54	A	54	ALA	0	-0.035	-0.030	26.413	0.003	0.003	0.000	0.000	0.000	0.000
55	A	55	PRO	0	0.010	0.009	21.218	0.005	0.005	0.000	0.000	0.000	0.000
56	A	56	LEU	0	0.023	0.013	21.757	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	57	THR	0	-0.004	0.003	23.972	0.009	0.009	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.005	-0.003	22.318	0.006	0.006	0.000	0.000	0.000	0.000
59	A	59	ALA	0	0.027	0.011	20.411	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.049	0.013	21.747	0.001	0.001	0.000	0.000	0.000	0.000
61	A	61	PHE	0	-0.050	-0.021	24.687	0.009	0.009	0.000	0.000	0.000	0.000
62	A	62	LEU	0	0.022	-0.004	19.000	0.004	0.004	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.038	0.008	19.098	0.000	0.000	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.001	0.009	21.934	0.009	0.009	0.000	0.000	0.000	0.000
65	A	65	MET	0	-0.095	-0.029	22.192	0.013	0.013	0.000	0.000	0.000	0.000
66	A	66	THR	0	-0.052	-0.040	19.102	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.882	0.933	20.019	0.092	0.092	0.000	0.000	0.000	0.000
68	A	68	ASN	0	-0.076	-0.051	16.141	0.036	0.036	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.001	0.013	13.968	-0.019	-0.019	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.869	0.945	10.366	0.464	0.464	0.000	0.000	0.000	0.000
71	A	71	VAL	0	-0.013	-0.013	14.475	-0.055	-0.055	0.000	0.000	0.000	0.000
72	A	72	ALA	0	0.023	0.017	14.694	0.023	0.023	0.000	0.000	0.000	0.000
73	A	73	SER	0	-0.040	-0.030	16.650	0.014	0.014	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.038	-0.018	12.948	-0.039	-0.039	0.000	0.000	0.000	0.000
75	A	75	ASN	0	0.033	0.011	15.925	-0.033	-0.033	0.000	0.000	0.000	0.000
76	A	76	HIS	1	0.781	0.876	18.595	0.193	0.193	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.041	0.023	21.921	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.007	0.003	23.485	0.018	0.018	0.000	0.000	0.000	0.000
79	A	79	THR	0	-0.016	-0.030	26.054	0.011	0.011	0.000	0.000	0.000	0.000
80	A	80	THR	0	0.001	0.005	28.349	0.009	0.009	0.000	0.000	0.000	0.000
81	A	81	HIS	0	-0.026	0.003	27.429	0.011	0.011	0.000	0.000	0.000	0.000
82	A	82	HIS	0	0.010	-0.008	30.687	0.003	0.003	0.000	0.000	0.000	0.000
83	A	83	PRO	0	0.047	0.029	29.558	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	84	VAL	0	0.014	0.010	30.011	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	85	ARG	1	0.965	0.981	31.651	0.073	0.073	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.000	0.012	25.759	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.035	0.015	26.906	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.923	-0.961	28.139	-0.067	-0.067	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.856	-0.935	26.735	-0.130	-0.130	0.000	0.000	0.000	0.000
90	A	90	ALA	0	0.008	0.006	23.581	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	91	CYS	0	-0.011	-0.011	24.375	0.000	0.000	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.001	-0.002	26.554	0.007	0.007	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.023	-0.001	22.754	0.004	0.004	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.756	-0.842	21.895	-0.073	-0.073	0.000	0.000	0.000	0.000
95	A	95	GLN	0	-0.038	-0.029	23.389	0.010	0.010	0.000	0.000	0.000	0.000
96	A	96	MET	0	-0.094	-0.045	26.597	0.007	0.007	0.000	0.000	0.000	0.000
97	A	97	SER	0	-0.069	-0.044	21.924	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.944	-0.974	21.835	-0.038	-0.038	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.039	0.026	19.983	0.012	0.012	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.752	0.867	17.325	0.143	0.143	0.000	0.000	0.000	0.000
101	A	101	PHE	0	0.004	0.003	17.223	-0.046	-0.046	0.000	0.000	0.000	0.000
102	A	102	ALA	0	-0.025	-0.012	14.875	0.013	0.013	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.002	-0.016	16.817	-0.012	-0.012	0.000	0.000	0.000	0.000
104	A	104	GLY	0	0.072	0.038	15.853	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	105	PHE	0	-0.040	-0.015	16.538	0.035	0.035	0.000	0.000	0.000	0.000
106	A	106	SER	0	0.010	-0.017	18.023	-0.050	-0.050	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.745	-0.824	20.421	-0.134	-0.134	0.000	0.000	0.000	0.000
108	A	108	CYS	0	-0.083	-0.052	22.965	-0.012	-0.012	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.840	-0.911	19.673	-0.257	-0.257	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.841	0.931	24.053	0.141	0.141	0.000	0.000	0.000	0.000
111	A	111	SER	0	0.058	0.023	27.474	0.008	0.008	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.032	-0.021	30.782	0.007	0.007	0.000	0.000	0.000	0.000
113	A	113	ASP	-1	-0.786	-0.908	29.077	-0.117	-0.117	0.000	0.000	0.000	0.000
114	A	114	MET	0	-0.003	-0.002	29.922	0.003	0.003	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.870	0.929	32.381	0.093	0.093	0.000	0.000	0.000	0.000
116	A	116	PHE	0	-0.027	0.012	34.312	0.006	0.006	0.000	0.000	0.000	0.000
117	A	117	PHE	0	-0.013	-0.022	30.588	0.006	0.006	0.000	0.000	0.000	0.000
118	A	118	ASN	0	-0.103	-0.056	35.102	0.004	0.004	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.859	0.929	32.421	0.097	0.097	0.000	0.000	0.000	0.000
120	A	120	PRO	0	0.026	0.004	35.343	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	121	THR	0	0.004	0.002	33.057	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.928	-0.937	33.575	-0.080	-0.080	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.015	-0.031	33.818	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	124	GLN	0	-0.009	-0.012	26.816	0.009	0.009	0.000	0.000	0.000	0.000
125	A	125	PHE	0	0.057	0.032	24.426	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	126	GLN	0	0.049	0.024	28.384	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	127	LEU	0	0.017	0.021	31.007	0.002	0.002	0.000	0.000	0.000	0.000
128	A	128	PHE	0	0.019	0.010	21.474	0.002	0.002	0.000	0.000	0.000	0.000
129	A	129	SER	0	0.004	-0.010	26.347	0.001	0.001	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.811	-0.894	27.348	-0.071	-0.071	0.000	0.000	0.000	0.000
131	A	131	CYS	0	-0.081	-0.042	28.213	0.008	0.008	0.000	0.000	0.000	0.000
132	A	132	HIS	0	0.008	-0.009	21.878	0.009	0.009	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.836	0.909	26.136	0.078	0.078	0.000	0.000	0.000	0.000
134	A	134	ILE	0	0.016	0.008	28.540	0.006	0.006	0.000	0.000	0.000	0.000
135	A	135	ILE	0	-0.017	0.001	24.846	0.006	0.006	0.000	0.000	0.000	0.000
136	A	136	ASN	0	0.040	0.025	23.816	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.889	-0.938	26.236	-0.052	-0.052	0.000	0.000	0.000	0.000
138	A	138	ALA	0	-0.038	-0.008	29.217	0.008	0.008	0.000	0.000	0.000	0.000
139	A	139	PHE	0	-0.025	-0.024	21.391	0.005	0.005	0.000	0.000	0.000	0.000
140	A	140	THR	0	-0.049	-0.029	24.867	0.010	0.010	0.000	0.000	0.000	0.000
141	A	141	THR	0	-0.075	-0.045	27.226	0.010	0.010	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.057	0.038	30.319	0.004	0.004	0.000	0.000	0.000	0.000
143	A	143	TYR	0	-0.106	-0.061	32.037	0.002	0.002	0.000	0.000	0.000	0.000
144	A	144	CYS	0	0.026	0.037	32.853	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	145	HIS	0	0.021	-0.019	34.894	0.003	0.003	0.000	0.000	0.000	0.000
146	A	146	PRO	0	0.018	0.041	35.388	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	ASN	0	-0.004	-0.022	37.261	0.002	0.002	0.000	0.000	0.000	0.000
148	A	148	ASN	0	-0.046	-0.033	34.669	0.001	0.001	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.902	-0.960	38.770	-0.055	-0.055	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.016	0.010	33.942	0.000	0.000	0.000	0.000	0.000	0.000
151	A	151	TYR	0	-0.036	-0.043	32.468	0.001	0.001	0.000	0.000	0.000	0.000
152	A	152	SER	0	-0.004	0.002	38.030	0.002	0.002	0.000	0.000	0.000	0.000
153	A	153	PHE	0	-0.029	-0.022	36.010	0.000	0.000	0.000	0.000	0.000	0.000
154	A	154	PRO	0	-0.014	-0.013	41.138	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.947	0.990	37.977	0.025	0.025	0.000	0.000	0.000	0.000
156	A	156	ILE	0	-0.012	0.005	37.195	0.003	0.003	0.000	0.000	0.000	0.000
157	A	157	SER	0	-0.047	-0.032	35.607	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	158	VAL	0	0.012	0.006	31.425	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	ASN	0	-0.054	-0.020	33.150	0.005	0.005	0.000	0.000	0.000	0.000
160	A	160	PRO	0	0.023	0.009	30.002	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	161	HIS	0	-0.001	-0.019	30.447	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	162	ALA	0	0.035	0.021	24.789	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	163	PHE	0	-0.084	-0.020	22.820	0.008	0.008	0.000	0.000	0.000	0.000
164	A	164	THR	0	-0.030	-0.048	18.968	0.018	0.018	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.979	-0.988	22.209	0.017	0.017	0.000	0.000	0.000	0.000
166	A	166	GLY	0	-0.010	-0.008	21.816	0.006	0.006	0.000	0.000	0.000	0.000
167	A	167	GLY	0	-0.006	-0.005	22.497	-0.015	-0.015	0.000	0.000	0.000	0.000
168	A	168	PRO	0	-0.021	-0.003	19.409	0.006	0.006	0.000	0.000	0.000	0.000
169	A	169	ALA	0	0.012	-0.008	14.331	-0.010	-0.010	0.000	0.000	0.000	0.000
170	A	170	GLN	0	0.023	0.020	16.182	-0.059	-0.059	0.000	0.000	0.000	0.000
171	A	171	PHE	0	-0.063	-0.010	12.787	-0.040	-0.040	0.000	0.000	0.000	0.000
172	A	172	VAL	0	0.004	0.016	14.595	0.033	0.033	0.000	0.000	0.000	0.000
173	A	173	ASN	0	-0.028	-0.043	14.432	-0.091	-0.091	0.000	0.000	0.000	0.000
174	A	174	ALA	0	-0.015	0.000	13.843	0.048	0.048	0.000	0.000	0.000	0.000
175	A	175	THR	0	0.017	-0.002	15.697	0.006	0.006	0.000	0.000	0.000	0.000
176	A	176	SER	0	-0.026	-0.036	19.032	0.019	0.019	0.000	0.000	0.000	0.000
177	A	177	LYS	1	0.873	0.916	20.131	0.172	0.172	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.823	-0.885	21.649	-0.173	-0.173	0.000	0.000	0.000	0.000
179	A	179	VAL	0	-0.009	-0.003	18.987	0.009	0.009	0.000	0.000	0.000	0.000
180	A	180	VAL	0	0.005	0.008	16.224	-0.013	-0.013	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.880	-0.934	18.584	-0.132	-0.132	0.000	0.000	0.000	0.000
182	A	182	TRP	0	-0.028	-0.031	20.176	0.011	0.011	0.000	0.000	0.000	0.000
183	A	183	ALA	0	0.013	0.002	16.948	0.013	0.013	0.000	0.000	0.000	0.000
184	A	184	ALA	0	0.005	0.003	17.973	0.012	0.012	0.000	0.000	0.000	0.000
185	A	185	LYS	1	0.787	0.879	18.865	0.141	0.141	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.043	-0.015	20.810	0.024	0.024	0.000	0.000	0.000	0.000
187	A	187	GLY	0	0.014	0.020	17.657	0.016	0.016	0.000	0.000	0.000	0.000
188	A	188	LEU	0	-0.027	0.001	16.250	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	189	PRO	0	-0.012	-0.001	11.227	-0.036	-0.036	0.000	0.000	0.000	0.000
190	A	190	LEU	0	0.019	0.001	11.269	0.031	0.031	0.000	0.000	0.000	0.000
191	A	191	VAL	0	-0.046	-0.013	9.463	-0.208	-0.208	0.000	0.000	0.000	0.000
192	A	192	PHE	0	0.014	-0.008	8.028	0.186	0.186	0.000	0.000	0.000	0.000
193	A	193	ARG	1	0.830	0.879	10.549	0.241	0.241	0.000	0.000	0.000	0.000
194	A	194	TRP	0	0.058	0.016	12.454	0.019	0.019	0.000	0.000	0.000	0.000
195	A	195	ASP	-1	-0.772	-0.860	13.265	-0.229	-0.229	0.000	0.000	0.000	0.000
196	A	196	ASP	-1	-0.817	-0.872	14.559	-0.320	-0.320	0.000	0.000	0.000	0.000
197	A	197	SER	0	0.053	0.032	14.830	-0.025	-0.025	0.000	0.000	0.000	0.000
198	A	198	ASN	0	-0.014	-0.040	11.675	-0.120	-0.120	0.000	0.000	0.000	0.000
199	A	199	ALA	0	-0.033	-0.013	13.625	-0.039	-0.039	0.000	0.000	0.000	0.000
200	A	200	GLN	0	-0.039	-0.021	16.499	0.015	0.015	0.000	0.000	0.000	0.000
201	A	201	ARG	1	0.868	0.919	10.115	0.451	0.451	0.000	0.000	0.000	0.000
202	A	202	LYS	1	0.973	0.996	12.788	0.213	0.213	0.000	0.000	0.000	0.000
203	A	203	GLU	-1	-0.851	-0.897	13.697	-0.204	-0.204	0.000	0.000	0.000	0.000
204	A	204	TYR	0	0.022	0.001	14.532	0.021	0.021	0.000	0.000	0.000	0.000
205	A	205	ALA	0	0.011	0.010	11.361	0.004	0.004	0.000	0.000	0.000	0.000
206	A	206	GLY	0	-0.034	-0.009	13.216	0.031	0.031	0.000	0.000	0.000	0.000
207	A	207	LEU	0	0.043	0.018	16.212	0.026	0.026	0.000	0.000	0.000	0.000
208	A	208	TYR	0	0.013	-0.015	14.714	0.027	0.027	0.000	0.000	0.000	0.000
209	A	209	HIS	0	-0.002	-0.003	14.938	0.016	0.016	0.000	0.000	0.000	0.000
210	A	210	GLU	-1	-0.965	-0.989	16.777	-0.118	-0.118	0.000	0.000	0.000	0.000
211	A	211	VAL	0	-0.031	-0.007	20.350	0.029	0.029	0.000	0.000	0.000	0.000
212	A	212	ALA	0	0.052	0.031	18.144	0.023	0.023	0.000	0.000	0.000	0.000
213	A	213	GLN	0	-0.022	-0.004	19.853	0.029	0.029	0.000	0.000	0.000	0.000
214	A	214	ALA	0	-0.054	-0.027	21.372	0.019	0.019	0.000	0.000	0.000	0.000
215	A	215	HIS	0	-0.082	-0.053	23.659	0.014	0.014	0.000	0.000	0.000	0.000
216	A	216	GLY	0	-0.036	-0.004	23.966	0.007	0.007	0.000	0.000	0.000	0.000
217	A	217	VAL	0	-0.026	-0.007	19.001	0.018	0.018	0.000	0.000	0.000	0.000
218	A	218	ASP	-1	-0.836	-0.888	16.969	0.110	0.110	0.000	0.000	0.000	0.000
219	A	219	VAL	0	0.032	0.003	14.200	-0.010	-0.010	0.000	0.000	0.000	0.000
220	A	220	SER	0	-0.112	-0.075	13.051	-0.008	-0.008	0.000	0.000	0.000	0.000
221	A	221	GLN	0	-0.046	-0.034	11.017	0.156	0.156	0.000	0.000	0.000	0.000
222	A	222	VAL	0	-0.014	0.006	10.741	0.062	0.062	0.000	0.000	0.000	0.000
223	A	223	ARG	1	0.829	0.904	2.164	-10.112	-8.949	2.994	-2.124	-2.034	0.016
224	A	224	HIS	0	0.079	0.064	7.853	-0.166	-0.166	0.000	0.000	0.000	0.000
225	A	225	LYS	1	0.801	0.883	5.488	0.354	0.354	0.000	0.000	0.000	0.000
226	A	226	LEU	0	0.017	0.013	5.138	0.334	0.334	0.000	0.000	0.000	0.000
227	A	227	THR	0	-0.045	-0.012	6.844	0.043	0.043	0.000	0.000	0.000	0.000
228	A	228	LEU	0	0.000	-0.005	7.641	0.067	0.067	0.000	0.000	0.000	0.000
229	A	229	LEU	0	0.009	0.006	10.736	0.016	0.016	0.000	0.000	0.000	0.000
230	A	230	VAL	0	-0.033	-0.031	11.142	0.057	0.057	0.000	0.000	0.000	0.000
231	A	231	ASN	0	-0.057	-0.061	14.090	-0.018	-0.018	0.000	0.000	0.000	0.000
232	A	232	GLN	0	0.000	-0.023	12.518	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	233	ASN	0	0.041	0.022	17.795	-0.010	-0.010	0.000	0.000	0.000	0.000
234	A	234	VAL	0	-0.019	-0.015	21.325	0.013	0.013	0.000	0.000	0.000	0.000
235	A	235	ASP	-1	-0.881	-0.936	23.624	0.016	0.016	0.000	0.000	0.000	0.000
236	A	236	GLY	0	0.034	0.004	21.534	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	237	GLU	-1	-0.797	-0.878	22.329	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	238	ALA	0	-0.017	-0.003	25.151	-0.009	-0.009	0.000	0.000	0.000	0.000
239	A	239	ALA	0	-0.019	0.000	20.097	-0.008	-0.008	0.000	0.000	0.000	0.000
240	A	240	ARG	1	0.741	0.820	19.743	-0.031	-0.031	0.000	0.000	0.000	0.000
241	A	241	ALA	0	-0.022	-0.008	22.622	-0.012	-0.012	0.000	0.000	0.000	0.000
242	A	242	GLU	-1	-0.828	-0.908	23.039	-0.037	-0.037	0.000	0.000	0.000	0.000
243	A	243	ALA	0	0.004	-0.005	20.347	-0.010	-0.010	0.000	0.000	0.000	0.000
244	A	244	ARG	1	0.820	0.859	22.247	0.042	0.042	0.000	0.000	0.000	0.000
245	A	245	VAL	0	-0.051	-0.032	24.830	-0.006	-0.006	0.000	0.000	0.000	0.000
246	A	246	TYR	0	-0.019	-0.003	19.576	0.002	0.002	0.000	0.000	0.000	0.000
247	A	247	LEU	0	0.007	-0.001	19.740	-0.012	-0.012	0.000	0.000	0.000	0.000
248	A	248	GLU	-1	-0.862	-0.905	23.777	-0.073	-0.073	0.000	0.000	0.000	0.000
249	A	249	GLU	-1	-0.800	-0.889	27.572	-0.081	-0.081	0.000	0.000	0.000	0.000
250	A	250	PHE	0	0.025	0.020	20.456	0.000	0.000	0.000	0.000	0.000	0.000
251	A	251	VAL	0	0.001	0.000	23.577	-0.006	-0.006	0.000	0.000	0.000	0.000
252	A	252	ARG	1	0.752	0.842	25.788	0.078	0.078	0.000	0.000	0.000	0.000
253	A	253	GLU	-1	-0.845	-0.869	27.160	-0.119	-0.119	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.034	-0.022	23.983	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	255	TYR	0	-0.037	-0.047	19.985	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	256	SER	0	-0.020	0.001	26.556	0.007	0.007	0.000	0.000	0.000	0.000
257	A	257	ASN	0	-0.058	-0.033	29.722	0.003	0.003	0.000	0.000	0.000	0.000
258	A	258	THR	0	-0.032	-0.010	24.956	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	259	ASP	-1	-0.802	-0.919	28.367	-0.067	-0.067	0.000	0.000	0.000	0.000
260	A	260	PHE	0	-0.058	-0.009	27.423	-0.007	-0.007	0.000	0.000	0.000	0.000
261	A	261	GLU	-1	-0.763	-0.854	26.902	-0.059	-0.059	0.000	0.000	0.000	0.000
262	A	262	GLN	0	-0.066	-0.041	22.615	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	263	LYS	1	0.852	0.922	19.368	0.185	0.185	0.000	0.000	0.000	0.000
264	A	264	MET	0	0.005	0.016	21.951	-0.009	-0.009	0.000	0.000	0.000	0.000
265	A	265	GLY	0	0.004	-0.001	22.059	0.002	0.002	0.000	0.000	0.000	0.000
266	A	266	GLU	-1	-0.841	-0.892	18.403	-0.163	-0.163	0.000	0.000	0.000	0.000
267	A	267	LEU	0	-0.009	0.001	17.665	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.036	-0.028	17.249	0.002	0.002	0.000	0.000	0.000	0.000
269	A	269	SER	0	-0.063	-0.045	17.542	0.019	0.019	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.837	-0.904	14.054	-0.185	-0.185	0.000	0.000	0.000	0.000
271	A	271	ASN	0	-0.022	-0.001	12.420	-0.064	-0.064	0.000	0.000	0.000	0.000
272	A	272	ALA	0	-0.008	0.014	10.834	0.035	0.035	0.000	0.000	0.000	0.000
273	A	273	ILE	0	-0.030	-0.002	12.920	0.014	0.014	0.000	0.000	0.000	0.000
274	A	274	GLY	0	0.047	0.009	16.799	-0.004	-0.004	0.000	0.000	0.000	0.000
275	A	275	THR	0	-0.019	-0.033	18.811	0.000	0.000	0.000	0.000	0.000	0.000
276	A	276	TYR	0	-0.005	0.005	13.155	0.040	0.040	0.000	0.000	0.000	0.000
277	A	277	GLU	-1	-0.855	-0.912	14.305	0.218	0.218	0.000	0.000	0.000	0.000
278	A	278	GLU	-1	-0.778	-0.860	14.782	0.096	0.096	0.000	0.000	0.000	0.000
279	A	279	SER	0	-0.037	-0.011	13.324	0.038	0.038	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.005	-0.028	9.644	0.086	0.086	0.000	0.000	0.000	0.000
281	A	281	GLN	0	-0.006	-0.002	9.943	0.189	0.189	0.000	0.000	0.000	0.000
282	A	282	ALA	0	0.046	0.025	11.025	-0.029	-0.029	0.000	0.000	0.000	0.000
283	A	283	ALA	0	0.022	0.007	7.276	-0.094	-0.094	0.000	0.000	0.000	0.000
284	A	284	ARG	1	0.845	0.926	6.431	-0.749	-0.749	0.000	0.000	0.000	0.000
285	A	285	VAL	0	0.054	0.028	7.109	-0.301	-0.301	0.000	0.000	0.000	0.000
286	A	286	ALA	0	0.046	0.033	8.010	-0.127	-0.127	0.000	0.000	0.000	0.000
287	A	287	ILE	0	0.002	0.005	2.386	-1.126	-0.432	1.426	-0.332	-1.788	-0.001
288	A	288	GLU	-1	-0.963	-0.992	5.121	-0.151	-0.135	-0.001	0.000	-0.014	0.000
289	A	289	CYS	0	-0.134	-0.059	7.729	0.086	0.086	0.000	0.000	0.000	0.000
290	A	290	CYS	0	-0.078	-0.048	7.358	-0.043	-0.043	0.000	0.000	0.000	0.000
291	A	291	GLY	0	0.018	0.016	6.547	0.063	0.063	0.000	0.000	0.000	0.000
292	A	292	ALA	0	-0.034	-0.012	4.341	0.015	0.149	-0.001	-0.021	-0.112	0.000
293	A	293	ALA	0	0.025	0.019	3.017	-4.300	-2.517	0.795	-1.067	-1.511	-0.010
294	A	294	ASP	-1	-0.811	-0.898	2.226	-7.640	-4.474	6.363	-4.546	-4.983	-0.048
295	A	295	LEU	0	0.012	0.008	3.216	0.735	1.440	0.316	0.487	-1.508	-0.001
296	A	296	LEU	0	-0.025	-0.008	4.442	0.047	0.121	0.000	-0.016	-0.058	0.000
297	A	297	MET	0	-0.017	-0.015	6.494	0.280	0.280	0.000	0.000	0.000	0.000
298	A	298	SER	0	0.014	-0.006	10.607	-0.020	-0.020	0.000	0.000	0.000	0.000
299	A	299	PHE	0	0.056	-0.009	10.591	0.040	0.040	0.000	0.000	0.000	0.000
300	A	300	GLU	-1	-0.758	-0.843	15.980	-0.184	-0.184	0.000	0.000	0.000	0.000
301	A	301	SER	0	0.005	0.008	18.477	0.016	0.016	0.000	0.000	0.000	0.000
302	A	302	MET	0	-0.057	0.022	16.682	0.017	0.017	0.000	0.000	0.000	0.000
303	A	303	GLU	-1	-0.802	-0.894	21.679	-0.069	-0.069	0.000	0.000	0.000	0.000
304	A	304	ASP	-1	-0.835	-0.900	24.974	-0.029	-0.029	0.000	0.000	0.000	0.000
305	A	305	LYS	1	0.857	0.892	21.472	0.097	0.097	0.000	0.000	0.000	0.000
306	A	306	ALA	0	-0.040	-0.014	22.454	-0.003	-0.003	0.000	0.000	0.000	0.000
307	A	307	GLN	0	-0.023	-0.022	20.850	0.002	0.002	0.000	0.000	0.000	0.000
308	A	308	GLN	0	-0.005	0.001	18.549	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	309	ARG	1	0.854	0.914	17.622	0.052	0.052	0.000	0.000	0.000	0.000
310	A	310	ALA	0	0.011	0.009	17.571	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	311	VAL	0	-0.004	-0.003	14.243	0.014	0.014	0.000	0.000	0.000	0.000
312	A	312	ILE	0	0.029	0.022	13.195	0.023	0.023	0.000	0.000	0.000	0.000
313	A	313	ASP	-1	-0.765	-0.848	13.016	-0.095	-0.095	0.000	0.000	0.000	0.000
314	A	314	VAL	0	-0.041	-0.019	13.441	-0.006	-0.006	0.000	0.000	0.000	0.000
315	A	315	VAL	0	0.002	0.005	8.113	0.037	0.037	0.000	0.000	0.000	0.000
316	A	316	ASN	0	0.066	0.029	9.462	-0.117	-0.117	0.000	0.000	0.000	0.000
317	A	317	ALA	0	-0.021	-0.015	11.102	-0.044	-0.044	0.000	0.000	0.000	0.000
318	A	318	ASN	0	-0.001	-0.013	9.247	-0.068	-0.068	0.000	0.000	0.000	0.000
319	A	319	ILE	0	0.032	0.023	5.777	0.026	0.026	0.000	0.000	0.000	0.000
320	A	320	VAL	0	-0.051	-0.028	7.963	-0.058	-0.058	0.000	0.000	0.000	0.000
321	A	321	LYS	1	0.817	0.911	11.110	-0.095	-0.095	0.000	0.000	0.000	0.000
322	A	322	TYR	0	-0.047	-0.026	7.531	0.066	0.066	0.000	0.000	0.000	0.000
323	A	323	HIS	0	0.008	0.018	3.002	-3.567	-1.792	0.502	-0.896	-1.381	-0.009
324	A	324	SER	0	-0.045	-0.007	5.729	-0.026	-0.026	0.000	0.000	0.000	0.000

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