FMO DATABASE

FMODB ID: KGKJ3

Calculation Name: 3ZPJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3ZPJ

Chain ID: A

ChEMBL ID:

UniProt ID: B6YTT4

Base Structure: X-ray

Registration Date: 2023-09-22

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	355
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5337690.500473
FMO2-HF: Nuclear repulsion	5195319.89562
FMO2-HF: Total energy	-142370.604854
FMO2-MP2: Total energy	-142785.018004

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

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

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

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-4.883	0.433	0.83	-2.319	-3.826	0.008

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 : 0.009 / q_NPA : -0.004

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	THR	0	0.054	0.040	3.073	-3.034	0.021	0.200	-1.502	-1.753	0.007
4	A	4	LEU	0	0.013	-0.006	2.600	-3.986	-1.944	0.631	-0.767	-1.906	0.001
5	A	5	GLU	-1	-0.990	-0.982	4.432	-1.936	-1.717	-0.001	-0.050	-0.167	0.000
6	A	6	GLU	-1	-0.922	-0.976	6.258	0.911	0.911	0.000	0.000	0.000	0.000
7	A	7	ILE	0	0.000	0.004	7.394	-0.145	-0.145	0.000	0.000	0.000	0.000
8	A	8	ASN	0	0.000	-0.005	7.221	-0.137	-0.137	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.029	0.008	10.112	-0.099	-0.099	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.014	-0.012	12.063	-0.055	-0.055	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.019	0.019	13.112	-0.044	-0.044	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.975	-0.968	14.292	0.032	0.032	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.811	0.903	16.175	-0.114	-0.114	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.029	0.012	18.028	-0.015	-0.015	0.000	0.000	0.000	0.000
15	A	15	TYR	0	-0.074	-0.032	17.301	-0.026	-0.026	0.000	0.000	0.000	0.000
16	A	16	TYR	0	0.040	0.000	17.027	0.037	0.037	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.910	-0.953	17.119	0.316	0.316	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.925	-0.976	15.993	0.342	0.342	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.015	-0.005	12.937	0.081	0.081	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.021	-0.002	12.691	0.154	0.154	0.000	0.000	0.000	0.000
21	A	21	ALA	0	-0.008	0.001	14.585	0.039	0.039	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.869	0.938	9.276	-0.979	-0.979	0.000	0.000	0.000	0.000
23	A	23	VAL	0	-0.018	0.007	9.924	0.283	0.283	0.000	0.000	0.000	0.000
24	A	24	TYR	0	-0.033	-0.027	10.368	0.075	0.075	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.959	-0.977	8.915	0.950	0.950	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.067	-0.020	5.898	0.378	0.378	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.959	-0.978	7.022	0.111	0.111	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.856	-0.939	8.223	0.477	0.477	0.000	0.000	0.000	0.000
29	A	29	PRO	0	0.018	0.004	9.939	0.133	0.133	0.000	0.000	0.000	0.000
30	A	30	ILE	0	0.030	0.028	12.058	0.021	0.021	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.930	-0.963	5.945	1.895	1.895	0.000	0.000	0.000	0.000
32	A	32	GLN	0	-0.035	-0.028	9.356	0.003	0.003	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.002	0.008	10.840	-0.045	-0.045	0.000	0.000	0.000	0.000
34	A	34	GLN	0	-0.004	0.008	10.300	-0.085	-0.085	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.046	-0.014	7.758	-0.042	-0.042	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.007	0.006	10.616	-0.113	-0.113	0.000	0.000	0.000	0.000
37	A	37	THR	0	0.015	-0.027	14.085	-0.070	-0.070	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.919	0.970	8.898	-1.013	-1.013	0.000	0.000	0.000	0.000
39	A	39	ILE	0	0.003	-0.002	12.268	-0.062	-0.062	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.021	0.016	14.927	-0.060	-0.060	0.000	0.000	0.000	0.000
41	A	41	VAL	0	0.017	0.009	17.145	-0.043	-0.043	0.000	0.000	0.000	0.000
42	A	42	THR	0	-0.054	-0.034	14.933	-0.043	-0.043	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.029	0.004	18.011	-0.035	-0.035	0.000	0.000	0.000	0.000
44	A	44	TYR	0	0.033	-0.002	20.381	-0.026	-0.026	0.000	0.000	0.000	0.000
45	A	45	GLN	0	-0.077	-0.034	19.551	-0.016	-0.016	0.000	0.000	0.000	0.000
46	A	46	HIS	0	-0.082	-0.049	18.485	-0.025	-0.025	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.942	-0.962	22.657	0.113	0.113	0.000	0.000	0.000	0.000
48	A	48	GLY	0	-0.006	0.011	21.982	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	49	PRO	0	-0.034	-0.019	21.531	-0.010	-0.010	0.000	0.000	0.000	0.000
50	A	50	MET	0	0.041	0.015	23.666	0.026	0.026	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.934	-0.966	25.524	0.182	0.182	0.000	0.000	0.000	0.000
52	A	52	TRP	0	0.012	-0.007	21.026	0.014	0.014	0.000	0.000	0.000	0.000
53	A	53	ILE	0	-0.005	-0.007	21.619	0.024	0.024	0.000	0.000	0.000	0.000
54	A	54	PRO	0	-0.004	-0.004	22.621	0.016	0.016	0.000	0.000	0.000	0.000
55	A	55	SER	0	0.018	0.016	22.978	0.010	0.010	0.000	0.000	0.000	0.000
56	A	56	ILE	0	0.046	0.029	17.246	0.019	0.019	0.000	0.000	0.000	0.000
57	A	57	MET	0	-0.006	0.000	19.344	0.042	0.042	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.935	-0.962	21.397	0.231	0.231	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.889	-0.934	17.979	0.389	0.389	0.000	0.000	0.000	0.000
60	A	60	ALA	0	-0.023	-0.017	17.295	0.021	0.021	0.000	0.000	0.000	0.000
61	A	61	MET	0	-0.021	-0.023	18.243	-0.013	-0.013	0.000	0.000	0.000	0.000
62	A	62	TYR	0	-0.074	-0.035	20.008	-0.041	-0.041	0.000	0.000	0.000	0.000
63	A	63	ILE	0	0.007	-0.001	14.534	-0.031	-0.031	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.057	0.037	18.432	-0.017	-0.017	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.958	0.980	19.952	-0.234	-0.234	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.877	0.925	20.309	-0.285	-0.285	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.008	0.024	16.603	-0.018	-0.018	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.842	0.922	20.411	-0.185	-0.185	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.811	-0.908	20.359	0.165	0.165	0.000	0.000	0.000	0.000
70	A	70	PRO	0	0.066	0.040	21.691	0.021	0.021	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.052	0.030	20.684	0.006	0.006	0.000	0.000	0.000	0.000
72	A	72	ASN	0	0.019	-0.010	17.031	0.023	0.023	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.784	0.893	18.599	-0.187	-0.187	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.046	0.041	21.022	0.010	0.010	0.000	0.000	0.000	0.000
75	A	75	VAL	0	-0.012	-0.005	15.629	0.000	0.000	0.000	0.000	0.000	0.000
76	A	76	ALA	0	0.007	-0.003	17.369	0.016	0.016	0.000	0.000	0.000	0.000
77	A	77	TYR	0	0.009	-0.014	18.284	0.007	0.007	0.000	0.000	0.000	0.000
78	A	78	SER	0	0.011	0.002	19.491	-0.019	-0.019	0.000	0.000	0.000	0.000
79	A	79	ILE	0	-0.068	-0.026	14.238	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	80	ILE	0	-0.013	-0.011	18.126	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.003	0.006	20.703	-0.011	-0.011	0.000	0.000	0.000	0.000
82	A	82	SER	0	0.005	-0.005	18.905	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	83	THR	0	-0.039	-0.015	17.917	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	84	LEU	0	0.025	0.007	20.971	-0.010	-0.010	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.017	0.010	24.354	-0.013	-0.013	0.000	0.000	0.000	0.000
86	A	86	ILE	0	-0.079	-0.028	20.416	-0.012	-0.012	0.000	0.000	0.000	0.000
87	A	87	MET	0	-0.117	-0.055	23.374	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.955	-0.967	26.004	0.099	0.099	0.000	0.000	0.000	0.000
89	A	89	TYR	0	-0.033	-0.008	26.872	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.937	-0.979	29.062	0.101	0.101	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.969	-0.986	30.777	0.104	0.104	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.876	-0.944	28.665	0.149	0.149	0.000	0.000	0.000	0.000
93	A	93	ALA	0	-0.002	-0.003	26.488	0.009	0.009	0.000	0.000	0.000	0.000
94	A	94	MET	0	-0.018	-0.011	27.302	0.005	0.005	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.844	-0.904	29.897	0.143	0.143	0.000	0.000	0.000	0.000
96	A	96	PHE	0	-0.012	-0.028	24.069	0.008	0.008	0.000	0.000	0.000	0.000
97	A	97	PHE	0	0.029	-0.008	22.867	0.006	0.006	0.000	0.000	0.000	0.000
98	A	98	ASN	0	-0.021	-0.011	26.782	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.845	0.945	26.746	-0.171	-0.171	0.000	0.000	0.000	0.000
100	A	100	ALA	0	-0.041	-0.020	23.814	0.001	0.001	0.000	0.000	0.000	0.000
101	A	101	ILE	0	-0.019	-0.012	25.582	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.941	-0.970	28.277	0.104	0.104	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.933	-0.981	25.221	0.153	0.153	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.008	-0.001	25.721	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	105	ASN	0	-0.113	-0.069	26.813	-0.013	-0.013	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.882	-0.934	28.661	0.088	0.088	0.000	0.000	0.000	0.000
107	A	107	ILE	0	-0.110	-0.045	24.190	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.925	-0.950	28.236	0.056	0.056	0.000	0.000	0.000	0.000
109	A	109	SER	0	-0.015	-0.011	26.131	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	110	PRO	0	0.066	0.031	27.581	0.005	0.005	0.000	0.000	0.000	0.000
111	A	111	ILE	0	-0.010	-0.016	24.123	0.001	0.001	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.935	-0.972	22.184	0.106	0.106	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.943	0.978	23.408	-0.065	-0.065	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.030	0.010	25.002	0.006	0.006	0.000	0.000	0.000	0.000
115	A	115	MET	0	-0.050	-0.021	19.602	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	116	VAL	0	0.026	0.021	20.496	0.009	0.009	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.038	0.013	21.552	0.010	0.010	0.000	0.000	0.000	0.000
118	A	118	SER	0	-0.008	0.000	21.493	0.003	0.003	0.000	0.000	0.000	0.000
119	A	119	THR	0	-0.048	-0.010	16.995	0.003	0.003	0.000	0.000	0.000	0.000
120	A	120	LEU	0	0.031	0.018	19.213	0.013	0.013	0.000	0.000	0.000	0.000
121	A	121	ALA	0	0.009	0.004	21.838	0.002	0.002	0.000	0.000	0.000	0.000
122	A	122	TYR	0	-0.051	-0.031	15.258	-0.018	-0.018	0.000	0.000	0.000	0.000
123	A	123	HIS	0	0.003	-0.016	15.642	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	124	LEU	0	0.029	0.024	20.335	0.001	0.001	0.000	0.000	0.000	0.000
125	A	125	ALA	0	-0.014	-0.008	22.081	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	126	ILE	0	-0.082	-0.036	17.590	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	127	ALA	0	-0.016	-0.015	20.991	0.004	0.004	0.000	0.000	0.000	0.000
128	A	128	GLY	0	-0.017	0.015	23.669	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	129	TYR	0	-0.014	-0.011	26.133	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	130	PRO	0	0.023	0.008	27.297	0.000	0.000	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.879	-0.956	28.319	0.047	0.047	0.000	0.000	0.000	0.000
132	A	132	ASN	0	0.033	0.010	29.083	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	133	ALA	0	0.014	0.007	25.184	0.000	0.000	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.013	-0.016	26.950	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.918	-0.943	29.046	0.058	0.058	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.026	0.013	25.887	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	137	PHE	0	0.001	-0.016	21.475	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	138	ASN	0	-0.035	-0.021	26.836	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	139	ILE	0	0.067	0.055	29.822	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	140	ALA	0	-0.047	-0.001	25.394	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	141	PHE	0	-0.034	-0.040	27.503	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	142	ASP	-1	-0.895	-0.966	28.871	0.028	0.028	0.000	0.000	0.000	0.000
143	A	143	THR	0	-0.077	-0.058	28.869	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	ILE	0	-0.027	-0.007	24.872	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	145	ILE	0	-0.052	-0.017	29.376	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.018	0.020	32.214	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	147	ALA	0	-0.027	0.000	31.566	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.965	-0.987	33.528	0.012	0.012	0.000	0.000	0.000	0.000
149	A	149	THR	0	-0.020	-0.004	30.513	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	150	SER	0	-0.042	-0.028	32.556	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	151	TYR	0	0.013	-0.003	31.529	0.001	0.001	0.000	0.000	0.000	0.000
152	A	152	THR	0	0.036	-0.006	29.002	0.002	0.002	0.000	0.000	0.000	0.000
153	A	153	HIS	0	0.043	0.021	26.882	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	154	LYS	1	0.878	0.951	26.339	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	155	VAL	0	-0.013	0.002	25.571	0.002	0.002	0.000	0.000	0.000	0.000
156	A	156	ASP	-1	-0.881	-0.946	21.532	-0.046	-0.046	0.000	0.000	0.000	0.000
157	A	157	GLY	0	-0.001	-0.004	21.910	0.002	0.002	0.000	0.000	0.000	0.000
158	A	158	ILE	0	0.028	0.002	22.928	0.005	0.005	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.005	-0.003	21.969	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	160	ARG	1	0.954	0.984	13.202	-0.031	-0.031	0.000	0.000	0.000	0.000
161	A	161	ILE	0	0.019	0.014	19.744	0.008	0.008	0.000	0.000	0.000	0.000
162	A	162	GLY	0	0.036	0.024	22.196	0.003	0.003	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.873	-0.935	17.189	-0.057	-0.057	0.000	0.000	0.000	0.000
164	A	164	LEU	0	-0.059	-0.034	16.046	0.003	0.003	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.008	0.010	19.222	0.008	0.008	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.825	-0.901	20.305	-0.050	-0.050	0.000	0.000	0.000	0.000
167	A	167	LYS	1	0.913	0.958	12.791	-0.061	-0.061	0.000	0.000	0.000	0.000
168	A	168	ALA	0	0.059	0.029	18.695	0.008	0.008	0.000	0.000	0.000	0.000
169	A	169	GLY	0	0.068	0.039	21.116	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	ASP	-1	-0.872	-0.913	19.436	-0.027	-0.027	0.000	0.000	0.000	0.000
171	A	171	THR	0	-0.145	-0.072	18.241	0.003	0.003	0.000	0.000	0.000	0.000
172	A	172	LEU	0	0.051	0.040	21.159	0.007	0.007	0.000	0.000	0.000	0.000
173	A	173	PRO	0	0.012	0.012	24.927	-0.012	-0.012	0.000	0.000	0.000	0.000
174	A	174	SER	0	0.005	-0.015	28.003	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	ASN	0	-0.044	-0.020	29.996	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.859	-0.931	28.880	0.051	0.051	0.000	0.000	0.000	0.000
177	A	177	ALA	0	-0.029	-0.009	26.265	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	MET	0	-0.042	-0.026	27.718	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	179	ASP	-1	-0.869	-0.943	30.265	0.017	0.017	0.000	0.000	0.000	0.000
180	A	180	PHE	0	-0.011	0.007	24.963	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	181	TYR	0	-0.028	-0.034	23.185	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.887	0.947	27.238	-0.010	-0.010	0.000	0.000	0.000	0.000
183	A	183	MET	0	0.054	0.052	27.899	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	184	ALA	0	0.035	0.015	24.237	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.020	-0.011	26.151	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	186	ASP	-1	-0.912	-0.963	28.434	-0.008	-0.008	0.000	0.000	0.000	0.000
187	A	187	ILE	0	-0.013	0.002	25.497	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	188	PHE	0	-0.055	-0.052	21.485	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	189	ASP	-1	-0.949	-0.967	27.097	-0.032	-0.032	0.000	0.000	0.000	0.000
190	A	190	LYS	1	0.881	0.938	30.730	0.007	0.007	0.000	0.000	0.000	0.000
191	A	191	LEU	0	-0.020	-0.006	26.687	0.000	0.000	0.000	0.000	0.000	0.000
192	A	192	HIS	0	-0.058	-0.012	28.418	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	193	VAL	0	-0.005	0.014	23.769	-0.009	-0.009	0.000	0.000	0.000	0.000
194	A	194	ASN	0	0.076	0.005	26.206	0.002	0.002	0.000	0.000	0.000	0.000
195	A	195	GLN	0	-0.068	-0.026	23.137	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	196	ARG	1	0.927	0.949	19.890	0.069	0.069	0.000	0.000	0.000	0.000
197	A	197	ALA	0	0.058	0.038	23.671	0.005	0.005	0.000	0.000	0.000	0.000
198	A	198	ALA	0	0.021	0.017	27.042	0.004	0.004	0.000	0.000	0.000	0.000
199	A	199	ILE	0	-0.039	-0.019	21.734	0.003	0.003	0.000	0.000	0.000	0.000
200	A	200	VAL	0	0.045	0.022	23.761	0.005	0.005	0.000	0.000	0.000	0.000
201	A	201	GLU	-1	-0.901	-0.939	25.908	-0.031	-0.031	0.000	0.000	0.000	0.000
202	A	202	LYS	1	0.941	0.965	26.215	0.072	0.072	0.000	0.000	0.000	0.000
203	A	203	LYS	1	0.715	0.818	19.805	0.052	0.052	0.000	0.000	0.000	0.000
204	A	204	ILE	0	0.008	0.018	26.953	0.007	0.007	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.951	-0.968	30.122	-0.030	-0.030	0.000	0.000	0.000	0.000
206	A	206	LEU	0	-0.044	0.013	26.442	0.003	0.003	0.000	0.000	0.000	0.000
207	A	207	ALA	0	0.012	0.000	28.619	0.003	0.003	0.000	0.000	0.000	0.000
208	A	208	LYS	1	0.917	0.945	30.331	0.013	0.013	0.000	0.000	0.000	0.000
209	A	209	THR	0	-0.114	-0.081	33.475	0.001	0.001	0.000	0.000	0.000	0.000
210	A	210	VAL	0	-0.044	-0.032	31.060	0.001	0.001	0.000	0.000	0.000	0.000
211	A	211	TYR	0	0.010	0.025	31.687	0.002	0.002	0.000	0.000	0.000	0.000
212	A	212	ASP	-1	-0.870	-0.944	33.330	0.011	0.011	0.000	0.000	0.000	0.000
213	A	213	VAL	0	-0.039	-0.009	32.406	0.003	0.003	0.000	0.000	0.000	0.000
214	A	214	GLY	0	0.014	0.024	29.885	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	215	LEU	0	-0.032	-0.031	26.847	0.004	0.004	0.000	0.000	0.000	0.000
216	A	216	PRO	0	0.099	0.071	22.211	-0.011	-0.011	0.000	0.000	0.000	0.000
217	A	217	GLN	0	0.040	-0.002	22.069	-0.009	-0.009	0.000	0.000	0.000	0.000
218	A	218	ILE	0	-0.054	-0.026	23.052	-0.012	-0.012	0.000	0.000	0.000	0.000
219	A	219	ARG	1	0.839	0.903	24.739	-0.014	-0.014	0.000	0.000	0.000	0.000
220	A	220	ALA	0	0.054	0.025	20.233	-0.010	-0.010	0.000	0.000	0.000	0.000
221	A	221	ALA	0	-0.061	-0.033	22.290	-0.015	-0.015	0.000	0.000	0.000	0.000
222	A	222	LEU	0	0.027	0.015	23.922	-0.010	-0.010	0.000	0.000	0.000	0.000
223	A	223	LEU	0	0.011	0.024	21.740	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	224	LYS	1	0.876	0.942	18.391	0.075	0.075	0.000	0.000	0.000	0.000
225	A	225	GLY	0	0.028	0.019	23.237	-0.008	-0.008	0.000	0.000	0.000	0.000
226	A	226	LYS	1	0.863	0.934	22.023	0.109	0.109	0.000	0.000	0.000	0.000
227	A	227	ASN	0	0.079	0.009	26.005	0.009	0.009	0.000	0.000	0.000	0.000
228	A	228	HIS	0	0.071	0.035	29.512	0.008	0.008	0.000	0.000	0.000	0.000
229	A	229	TYR	0	-0.013	-0.001	22.826	0.005	0.005	0.000	0.000	0.000	0.000
230	A	230	ALA	0	0.059	0.024	27.464	0.007	0.007	0.000	0.000	0.000	0.000
231	A	231	LEU	0	0.023	0.008	28.508	0.007	0.007	0.000	0.000	0.000	0.000
232	A	232	ALA	0	-0.050	-0.017	29.202	0.005	0.005	0.000	0.000	0.000	0.000
233	A	233	ILE	0	-0.024	-0.012	25.341	0.006	0.006	0.000	0.000	0.000	0.000
234	A	234	ILE	0	0.004	0.002	29.804	0.006	0.006	0.000	0.000	0.000	0.000
235	A	235	LYS	1	0.917	0.957	32.892	0.019	0.019	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.932	0.981	27.811	-0.024	-0.024	0.000	0.000	0.000	0.000
237	A	237	LYS	1	0.910	0.943	27.823	-0.031	-0.031	0.000	0.000	0.000	0.000
238	A	238	TYR	0	0.052	0.045	31.792	0.004	0.004	0.000	0.000	0.000	0.000
239	A	239	SER	0	0.014	-0.008	36.552	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	240	GLY	0	0.016	0.000	40.145	0.001	0.001	0.000	0.000	0.000	0.000
241	A	241	VAL	0	0.025	0.010	42.466	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	242	MET	0	0.047	0.023	36.879	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	243	ARG	1	0.879	0.962	37.616	0.003	0.003	0.000	0.000	0.000	0.000
244	A	244	LEU	0	0.002	0.017	38.884	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	245	ILE	0	0.002	-0.009	38.389	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	246	GLY	0	0.069	0.028	36.150	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	247	GLU	-1	-0.869	-0.943	35.813	-0.014	-0.014	0.000	0.000	0.000	0.000
248	A	248	LEU	0	-0.028	-0.018	37.427	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	249	GLU	-1	-0.835	-0.933	35.574	-0.005	-0.005	0.000	0.000	0.000	0.000
250	A	250	VAL	0	0.014	0.001	32.133	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	251	ALA	0	-0.008	-0.001	34.582	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	252	LEU	0	-0.021	-0.021	37.371	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	253	TRP	0	0.049	0.016	29.183	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	254	MET	0	-0.057	-0.031	32.899	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	255	LYS	1	0.840	0.944	34.480	0.023	0.023	0.000	0.000	0.000	0.000
256	A	256	ARG	1	0.904	0.948	35.209	0.021	0.021	0.000	0.000	0.000	0.000
257	A	257	VAL	0	-0.050	0.000	30.483	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	258	ASN	0	-0.050	-0.023	33.548	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	259	ASN	0	0.043	0.029	32.266	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	260	MET	0	0.009	-0.032	35.577	0.005	0.005	0.000	0.000	0.000	0.000
261	A	261	GLU	-1	-0.875	-0.933	34.605	-0.047	-0.047	0.000	0.000	0.000	0.000
262	A	262	TYR	0	-0.045	-0.031	37.561	0.004	0.004	0.000	0.000	0.000	0.000
263	A	263	LEU	0	-0.058	-0.028	38.549	0.003	0.003	0.000	0.000	0.000	0.000
264	A	264	ASP	-1	-0.818	-0.903	39.488	-0.031	-0.031	0.000	0.000	0.000	0.000
265	A	265	VAL	0	-0.069	-0.032	36.077	0.002	0.002	0.000	0.000	0.000	0.000
266	A	266	VAL	0	-0.034	-0.025	39.369	0.003	0.003	0.000	0.000	0.000	0.000
267	A	267	ASP	-1	-0.936	-0.955	42.380	-0.018	-0.018	0.000	0.000	0.000	0.000
268	A	268	LYN	0	0.071	0.022	38.150	0.003	0.003	0.000	0.000	0.000	0.000
269	A	269	ALA	0	-0.002	-0.005	40.822	0.002	0.002	0.000	0.000	0.000	0.000
270	A	270	PHE	0	-0.121	-0.078	42.353	0.003	0.003	0.000	0.000	0.000	0.000
271	A	271	GLU	-1	-0.959	-0.978	45.697	-0.015	-0.015	0.000	0.000	0.000	0.000
272	A	272	CYS	0	-0.148	-0.063	42.529	0.001	0.001	0.000	0.000	0.000	0.000
273	A	274	GLU	-1	-0.869	-0.913	46.345	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	275	SER	0	-0.042	-0.033	48.123	0.000	0.000	0.000	0.000	0.000	0.000
275	A	276	PRO	0	-0.014	0.005	45.725	0.001	0.001	0.000	0.000	0.000	0.000
276	A	277	ARG	1	0.963	0.983	48.713	-0.010	-0.010	0.000	0.000	0.000	0.000
277	A	278	PHE	0	0.029	0.001	46.513	0.001	0.001	0.000	0.000	0.000	0.000
278	A	279	THR	0	0.023	0.019	47.530	0.000	0.000	0.000	0.000	0.000	0.000
279	A	280	ASP	-1	-0.703	-0.860	49.800	0.003	0.003	0.000	0.000	0.000	0.000
280	A	281	VAL	0	0.044	0.027	45.716	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	282	ASN	0	0.018	0.000	44.409	0.000	0.000	0.000	0.000	0.000	0.000
282	A	283	VAL	0	0.035	0.022	46.777	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	284	GLN	0	-0.039	-0.038	48.568	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	285	HIS	0	-0.021	-0.005	39.852	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	286	ILE	0	0.050	0.023	44.602	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	287	ALA	0	-0.012	-0.004	45.877	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	288	ARG	1	0.943	0.983	42.562	0.000	0.000	0.000	0.000	0.000	0.000
288	A	289	LEU	0	0.032	0.020	39.910	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	290	LEU	0	-0.024	-0.016	43.588	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	291	THR	0	-0.033	-0.028	46.036	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	292	GLU	-1	-0.888	-0.939	41.537	-0.014	-0.014	0.000	0.000	0.000	0.000
292	A	293	LEU	0	0.005	0.007	40.246	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	294	GLY	0	-0.018	0.004	43.589	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	295	ASN	0	0.008	-0.001	46.864	0.001	0.001	0.000	0.000	0.000	0.000
295	A	296	LEU	0	0.060	0.007	48.465	0.001	0.001	0.000	0.000	0.000	0.000
296	A	297	ARG	1	0.961	0.996	51.591	0.014	0.014	0.000	0.000	0.000	0.000
297	A	298	ARG	1	0.908	0.943	48.118	0.014	0.014	0.000	0.000	0.000	0.000
298	A	299	ALA	0	0.061	0.038	49.403	0.001	0.001	0.000	0.000	0.000	0.000
299	A	300	LEU	0	0.017	0.014	50.880	0.001	0.001	0.000	0.000	0.000	0.000
300	A	301	LYS	1	0.878	0.937	53.250	0.009	0.009	0.000	0.000	0.000	0.000
301	A	302	PHE	0	0.047	0.024	49.395	0.001	0.001	0.000	0.000	0.000	0.000
302	A	303	ALA	0	0.059	0.026	52.697	0.001	0.001	0.000	0.000	0.000	0.000
303	A	304	LYS	1	0.860	0.923	54.015	0.007	0.007	0.000	0.000	0.000	0.000
304	A	305	GLU	-1	-0.927	-0.954	54.820	0.000	0.000	0.000	0.000	0.000	0.000
305	A	306	ILE	0	-0.092	-0.016	52.002	0.001	0.001	0.000	0.000	0.000	0.000
306	A	307	GLN	0	0.023	-0.007	55.075	0.000	0.000	0.000	0.000	0.000	0.000
307	A	308	ASN	0	0.000	0.011	54.570	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	309	ILE	0	0.026	0.009	56.620	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	310	HIS	0	0.054	0.023	56.127	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	311	LYS	1	0.904	0.939	49.735	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	312	ARG	1	0.886	0.949	53.742	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	313	SER	0	0.016	0.000	56.006	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	314	GLU	-1	-0.880	-0.938	51.676	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	315	ALA	0	-0.007	-0.008	51.862	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	316	LEU	0	-0.016	-0.013	52.844	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	317	LYS	1	0.946	0.991	54.473	0.005	0.005	0.000	0.000	0.000	0.000
317	A	318	ALA	0	0.012	0.006	50.373	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	319	ILE	0	-0.011	-0.003	52.092	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	320	ALA	0	0.018	0.004	53.346	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	321	LEU	0	-0.001	0.002	52.889	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	322	GLU	-1	-0.921	-0.967	49.225	-0.019	-0.019	0.000	0.000	0.000	0.000
322	A	323	LEU	0	-0.067	-0.054	52.402	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	324	VAL	0	0.016	0.019	55.401	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	325	ARG	1	0.955	0.989	50.001	0.015	0.015	0.000	0.000	0.000	0.000
325	A	326	ARG	1	0.850	0.947	49.515	0.018	0.018	0.000	0.000	0.000	0.000
326	A	327	LYS	1	0.958	0.979	54.077	0.017	0.017	0.000	0.000	0.000	0.000
327	A	328	LYS	1	0.912	0.946	53.976	0.018	0.018	0.000	0.000	0.000	0.000
328	A	329	PHE	0	0.083	0.021	59.037	0.001	0.001	0.000	0.000	0.000	0.000
329	A	330	GLU	-1	-0.990	-0.975	61.668	-0.012	-0.012	0.000	0.000	0.000	0.000
330	A	331	GLU	-1	-0.878	-0.949	60.198	-0.009	-0.009	0.000	0.000	0.000	0.000
331	A	332	VAL	0	-0.036	-0.013	59.218	0.001	0.001	0.000	0.000	0.000	0.000
332	A	333	LYS	1	0.949	0.972	61.482	0.011	0.011	0.000	0.000	0.000	0.000
333	A	334	LYS	1	1.023	1.012	64.004	0.009	0.009	0.000	0.000	0.000	0.000
334	A	335	ILE	0	-0.020	-0.001	57.847	0.001	0.001	0.000	0.000	0.000	0.000
335	A	336	ILE	0	0.021	0.010	60.074	0.001	0.001	0.000	0.000	0.000	0.000
336	A	337	GLU	-1	-0.975	-0.987	62.484	-0.005	-0.005	0.000	0.000	0.000	0.000
337	A	338	SER	0	-0.067	-0.034	62.017	0.001	0.001	0.000	0.000	0.000	0.000
338	A	339	ILE	0	-0.074	-0.019	59.472	0.001	0.001	0.000	0.000	0.000	0.000
339	A	340	PRO	0	-0.034	-0.023	60.423	0.000	0.000	0.000	0.000	0.000	0.000
340	A	341	ASP	-1	-0.842	-0.930	60.598	0.000	0.000	0.000	0.000	0.000	0.000
341	A	342	PRO	0	0.003	0.005	62.597	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	343	LYS	1	1.001	1.000	60.226	0.000	0.000	0.000	0.000	0.000	0.000
343	A	344	ILE	0	0.018	0.008	56.700	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	345	ARG	1	0.869	0.940	60.252	0.003	0.003	0.000	0.000	0.000	0.000
345	A	346	GLU	-1	-0.902	-0.955	62.454	-0.005	-0.005	0.000	0.000	0.000	0.000
346	A	347	GLU	-1	-0.932	-0.973	57.934	-0.004	-0.004	0.000	0.000	0.000	0.000
347	A	348	ALA	0	-0.010	-0.016	58.429	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	349	LEU	0	-0.030	-0.017	59.405	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	350	ASN	0	-0.024	-0.003	61.154	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	351	GLU	-1	-0.913	-0.953	55.161	-0.009	-0.009	0.000	0.000	0.000	0.000
351	A	352	ILE	0	-0.060	-0.037	58.061	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	353	GLY	0	-0.056	-0.021	59.955	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	354	THR	0	-0.058	-0.011	55.628	0.000	0.000	0.000	0.000	0.000	0.000
354	A	355	ILE	0	-0.035	-0.023	58.910	0.000	0.000	0.000	0.000	0.000	0.000
355	A	356	GLU	-1	-0.946	-0.973	55.122	-0.017	-0.017	0.000	0.000	0.000	0.000

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