FMO DATABASE

FMODB ID: N29ZQ

Calculation Name: 4U1E-I-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4U1E

Chain ID: I

ChEMBL ID:

UniProt ID: P38249

Base Structure: X-ray

Registration Date: 2023-09-26

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	330
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5251052.445832
FMO2-HF: Nuclear repulsion	5121632.088448
FMO2-HF: Total energy	-129420.357383
FMO2-MP2: Total energy	-129799.905687

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(I:1:MET)

Summations of interaction energy for fragment #1(I: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.
-13.407	-3.215	12.823	-7.822	-15.192	-0.057

Interaction energy analysis for fragmet #1(I: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 : 0.000

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	I	3	ALA	0	0.015	0.008	3.511	-1.016	1.146	0.014	-0.919	-1.257	0.000
4	I	4	ILE	0	-0.021	-0.010	4.925	0.235	0.302	-0.001	-0.008	-0.058	0.000
5	I	5	LYS	1	0.876	0.952	8.495	0.673	0.673	0.000	0.000	0.000	0.000
6	I	6	LEU	0	0.004	0.002	11.052	0.081	0.081	0.000	0.000	0.000	0.000
7	I	7	THR	0	-0.037	-0.036	14.115	-0.020	-0.020	0.000	0.000	0.000	0.000
8	I	8	GLY	0	0.002	0.005	17.329	0.029	0.029	0.000	0.000	0.000	0.000
9	I	9	HIS	0	0.010	0.031	17.573	0.019	0.019	0.000	0.000	0.000	0.000
10	I	10	GLU	-1	-0.923	-0.954	20.315	-0.197	-0.197	0.000	0.000	0.000	0.000
11	I	11	ARG	1	0.885	0.935	21.870	0.174	0.174	0.000	0.000	0.000	0.000
12	I	12	PRO	0	-0.040	-0.010	19.274	-0.008	-0.008	0.000	0.000	0.000	0.000
13	I	13	LEU	0	0.002	0.014	15.146	0.026	0.026	0.000	0.000	0.000	0.000
14	I	14	THR	0	-0.095	-0.072	18.172	-0.007	-0.007	0.000	0.000	0.000	0.000
15	I	15	GLN	0	0.071	0.037	17.420	0.005	0.005	0.000	0.000	0.000	0.000
16	I	16	VAL	0	0.003	0.000	12.279	-0.003	-0.003	0.000	0.000	0.000	0.000
17	I	17	LYS	1	0.954	0.977	15.690	0.045	0.045	0.000	0.000	0.000	0.000
18	I	18	TYR	0	0.006	0.016	9.652	-0.023	-0.023	0.000	0.000	0.000	0.000
19	I	19	ASN	0	0.031	0.004	15.925	-0.001	-0.001	0.000	0.000	0.000	0.000
20	I	20	LYS	1	0.982	0.985	17.865	-0.050	-0.050	0.000	0.000	0.000	0.000
21	I	21	GLU	-1	-0.925	-0.979	18.962	0.102	0.102	0.000	0.000	0.000	0.000
22	I	22	GLY	0	-0.032	0.006	15.184	0.029	0.029	0.000	0.000	0.000	0.000
23	I	23	ASP	-1	-0.853	-0.894	14.569	0.081	0.081	0.000	0.000	0.000	0.000
24	I	24	LEU	0	-0.001	0.002	16.679	-0.032	-0.032	0.000	0.000	0.000	0.000
25	I	25	LEU	0	-0.053	-0.034	12.154	0.011	0.011	0.000	0.000	0.000	0.000
26	I	26	PHE	0	0.012	0.003	15.973	-0.018	-0.018	0.000	0.000	0.000	0.000
27	I	27	SER	0	-0.003	-0.027	16.324	-0.011	-0.011	0.000	0.000	0.000	0.000
28	I	28	CYS	0	-0.006	0.019	18.136	0.018	0.018	0.000	0.000	0.000	0.000
29	I	29	SER	0	0.081	0.046	19.665	-0.018	-0.018	0.000	0.000	0.000	0.000
30	I	30	LYS	1	0.959	0.964	21.749	0.212	0.212	0.000	0.000	0.000	0.000
31	I	31	ASP	-1	-0.832	-0.896	23.113	-0.176	-0.176	0.000	0.000	0.000	0.000
32	I	32	SER	0	-0.096	-0.039	25.597	0.013	0.013	0.000	0.000	0.000	0.000
33	I	33	SER	0	0.019	0.008	24.107	0.008	0.008	0.000	0.000	0.000	0.000
34	I	34	ALA	0	0.027	-0.014	22.295	-0.012	-0.012	0.000	0.000	0.000	0.000
35	I	35	SER	0	-0.024	-0.013	19.493	0.004	0.004	0.000	0.000	0.000	0.000
36	I	36	VAL	0	0.012	0.017	19.844	0.000	0.000	0.000	0.000	0.000	0.000
37	I	37	TRP	0	-0.022	-0.038	15.783	-0.024	-0.024	0.000	0.000	0.000	0.000
38	I	38	TYR	0	0.092	0.049	16.605	0.032	0.032	0.000	0.000	0.000	0.000
39	I	39	SER	0	-0.079	-0.073	12.194	-0.043	-0.043	0.000	0.000	0.000	0.000
40	I	40	LEU	0	-0.005	-0.007	11.143	0.000	0.000	0.000	0.000	0.000	0.000
41	I	41	ASN	0	-0.008	-0.029	10.656	-0.033	-0.033	0.000	0.000	0.000	0.000
42	I	42	GLY	0	0.016	0.011	12.544	-0.076	-0.076	0.000	0.000	0.000	0.000
43	I	43	GLU	-1	-0.930	-0.946	13.519	-0.101	-0.101	0.000	0.000	0.000	0.000
44	I	44	ARG	1	0.862	0.930	17.153	0.184	0.184	0.000	0.000	0.000	0.000
45	I	45	LEU	0	-0.014	0.005	19.611	0.008	0.008	0.000	0.000	0.000	0.000
46	I	46	GLY	0	-0.003	-0.013	22.419	0.007	0.007	0.000	0.000	0.000	0.000
47	I	47	THR	0	-0.094	-0.071	23.031	-0.014	-0.014	0.000	0.000	0.000	0.000
48	I	48	LEU	0	-0.021	-0.004	24.948	0.012	0.012	0.000	0.000	0.000	0.000
49	I	49	ASP	-1	-0.812	-0.899	27.121	-0.115	-0.115	0.000	0.000	0.000	0.000
50	I	50	GLY	0	-0.028	-0.009	29.516	0.001	0.001	0.000	0.000	0.000	0.000
51	I	51	HIS	0	-0.040	-0.007	28.578	0.005	0.005	0.000	0.000	0.000	0.000
52	I	52	THR	0	0.001	-0.002	31.554	-0.002	-0.002	0.000	0.000	0.000	0.000
53	I	53	GLY	0	0.011	-0.003	31.063	0.000	0.000	0.000	0.000	0.000	0.000
54	I	54	THR	0	-0.022	-0.015	25.276	-0.005	-0.005	0.000	0.000	0.000	0.000
55	I	55	ILE	0	0.014	0.037	24.449	0.011	0.011	0.000	0.000	0.000	0.000
56	I	56	TRP	0	-0.053	-0.025	23.912	-0.021	-0.021	0.000	0.000	0.000	0.000
57	I	57	SER	0	-0.039	-0.020	22.470	-0.004	-0.004	0.000	0.000	0.000	0.000
58	I	58	ILE	0	0.028	-0.002	20.259	0.005	0.005	0.000	0.000	0.000	0.000
59	I	59	ASP	-1	-0.802	-0.894	21.583	-0.033	-0.033	0.000	0.000	0.000	0.000
60	I	60	VAL	0	0.005	0.005	20.543	-0.002	-0.002	0.000	0.000	0.000	0.000
61	I	61	ASP	-1	-0.698	-0.828	23.549	0.006	0.006	0.000	0.000	0.000	0.000
62	I	62	CYS	0	-0.017	-0.025	24.461	0.004	0.004	0.000	0.000	0.000	0.000
63	I	63	PHE	0	-0.081	-0.045	25.523	0.011	0.011	0.000	0.000	0.000	0.000
64	I	64	THR	0	0.014	0.024	22.657	0.003	0.003	0.000	0.000	0.000	0.000
65	I	65	LYS	1	0.892	0.957	25.173	-0.006	-0.006	0.000	0.000	0.000	0.000
66	I	66	TYR	0	0.046	0.030	28.410	-0.004	-0.004	0.000	0.000	0.000	0.000
67	I	67	CYS	0	-0.009	0.009	24.415	0.002	0.002	0.000	0.000	0.000	0.000
68	I	68	VAL	0	-0.030	-0.004	25.921	-0.001	-0.001	0.000	0.000	0.000	0.000
69	I	69	THR	0	0.018	-0.010	25.003	-0.005	-0.005	0.000	0.000	0.000	0.000
70	I	70	GLY	0	0.028	0.011	26.673	0.007	0.007	0.000	0.000	0.000	0.000
71	I	71	SER	0	0.027	0.022	27.397	-0.010	-0.010	0.000	0.000	0.000	0.000
72	I	72	ALA	0	-0.042	-0.045	29.682	0.005	0.005	0.000	0.000	0.000	0.000
73	I	73	ASP	-1	-0.779	-0.839	31.466	-0.078	-0.078	0.000	0.000	0.000	0.000
74	I	74	TYR	0	-0.034	-0.014	34.013	0.003	0.003	0.000	0.000	0.000	0.000
75	I	75	SER	0	-0.062	-0.067	33.775	0.007	0.007	0.000	0.000	0.000	0.000
76	I	76	ILE	0	-0.001	0.003	30.957	-0.006	-0.006	0.000	0.000	0.000	0.000
77	I	77	LYS	1	0.890	0.945	30.890	0.066	0.066	0.000	0.000	0.000	0.000
78	I	78	LEU	0	0.017	0.017	30.004	-0.002	-0.002	0.000	0.000	0.000	0.000
79	I	79	TRP	0	-0.021	-0.035	28.099	0.000	0.000	0.000	0.000	0.000	0.000
80	I	80	ASP	-1	-0.838	-0.876	29.281	-0.015	-0.015	0.000	0.000	0.000	0.000
81	I	81	VAL	0	0.002	-0.015	24.023	-0.006	-0.006	0.000	0.000	0.000	0.000
82	I	82	SER	0	-0.103	-0.080	26.678	-0.003	-0.003	0.000	0.000	0.000	0.000
83	I	83	ASN	0	0.019	-0.001	28.793	-0.004	-0.004	0.000	0.000	0.000	0.000
84	I	84	GLY	0	0.041	0.030	28.716	-0.004	-0.004	0.000	0.000	0.000	0.000
85	I	85	GLN	0	-0.039	-0.010	29.521	-0.003	-0.003	0.000	0.000	0.000	0.000
86	I	86	CYS	0	-0.083	-0.030	32.380	0.001	0.001	0.000	0.000	0.000	0.000
87	I	87	VAL	0	0.003	-0.017	33.210	0.003	0.003	0.000	0.000	0.000	0.000
88	I	88	ALA	0	0.012	0.013	34.881	0.003	0.003	0.000	0.000	0.000	0.000
89	I	89	THR	0	-0.009	-0.011	34.730	-0.006	-0.006	0.000	0.000	0.000	0.000
90	I	90	TRP	0	-0.015	0.007	33.426	0.002	0.002	0.000	0.000	0.000	0.000
91	I	91	LYS	1	0.969	0.972	36.462	0.039	0.039	0.000	0.000	0.000	0.000
92	I	92	SER	0	0.011	-0.006	35.973	0.004	0.004	0.000	0.000	0.000	0.000
93	I	93	PRO	0	-0.007	0.001	38.181	-0.001	-0.001	0.000	0.000	0.000	0.000
94	I	94	VAL	0	-0.030	-0.015	35.457	-0.001	-0.001	0.000	0.000	0.000	0.000
95	I	95	PRO	0	-0.007	0.002	31.907	0.000	0.000	0.000	0.000	0.000	0.000
96	I	96	VAL	0	0.019	0.020	29.525	0.002	0.002	0.000	0.000	0.000	0.000
97	I	97	LYS	1	0.884	0.928	27.306	0.107	0.107	0.000	0.000	0.000	0.000
98	I	98	ARG	1	0.932	0.956	20.467	0.100	0.100	0.000	0.000	0.000	0.000
99	I	99	VAL	0	-0.015	0.005	25.275	0.007	0.007	0.000	0.000	0.000	0.000
100	I	100	GLU	-1	-0.878	-0.942	23.089	-0.042	-0.042	0.000	0.000	0.000	0.000
101	I	101	PHE	0	-0.017	0.000	25.497	0.003	0.003	0.000	0.000	0.000	0.000
102	I	102	SER	0	0.015	-0.003	26.714	0.002	0.002	0.000	0.000	0.000	0.000
103	I	103	PRO	0	0.009	-0.013	26.758	0.002	0.002	0.000	0.000	0.000	0.000
104	I	104	CYS	0	-0.096	-0.012	27.800	0.003	0.003	0.000	0.000	0.000	0.000
105	I	105	GLY	0	0.054	0.028	29.648	0.002	0.002	0.000	0.000	0.000	0.000
106	I	106	ASN	0	0.006	-0.008	30.413	-0.003	-0.003	0.000	0.000	0.000	0.000
107	I	107	TYR	0	0.042	0.026	32.371	-0.001	-0.001	0.000	0.000	0.000	0.000
108	I	108	PHE	0	-0.022	0.001	29.436	0.001	0.001	0.000	0.000	0.000	0.000
109	I	109	LEU	0	-0.015	0.012	27.703	0.000	0.000	0.000	0.000	0.000	0.000
110	I	110	ALA	0	0.020	-0.012	29.511	-0.004	-0.004	0.000	0.000	0.000	0.000
111	I	111	ILE	0	-0.027	0.008	27.853	0.003	0.003	0.000	0.000	0.000	0.000
112	I	112	LEU	0	-0.054	-0.023	31.051	-0.006	-0.006	0.000	0.000	0.000	0.000
113	I	113	ASP	-1	-0.834	-0.938	32.319	-0.091	-0.091	0.000	0.000	0.000	0.000
114	I	114	ASN	0	0.053	0.031	33.672	0.000	0.000	0.000	0.000	0.000	0.000
115	I	115	VAL	0	-0.003	0.004	35.908	-0.001	-0.001	0.000	0.000	0.000	0.000
116	I	116	MET	0	-0.033	-0.031	37.915	0.004	0.004	0.000	0.000	0.000	0.000
117	I	117	LYS	1	0.936	0.960	41.337	0.050	0.050	0.000	0.000	0.000	0.000
118	I	118	ASN	0	0.012	0.028	39.022	0.003	0.003	0.000	0.000	0.000	0.000
119	I	119	PRO	0	0.040	0.018	39.774	-0.003	-0.003	0.000	0.000	0.000	0.000
120	I	120	GLY	0	0.015	0.036	36.134	-0.002	-0.002	0.000	0.000	0.000	0.000
121	I	121	SER	0	-0.031	-0.027	35.338	0.003	0.003	0.000	0.000	0.000	0.000
122	I	122	ILE	0	0.023	0.017	31.405	-0.005	-0.005	0.000	0.000	0.000	0.000
123	I	123	ASN	0	-0.014	-0.002	33.995	0.005	0.005	0.000	0.000	0.000	0.000
124	I	124	ILE	0	0.023	0.010	33.819	-0.002	-0.002	0.000	0.000	0.000	0.000
125	I	125	TYR	0	0.016	-0.005	34.147	-0.001	-0.001	0.000	0.000	0.000	0.000
126	I	126	GLU	-1	-0.906	-0.956	35.162	-0.009	-0.009	0.000	0.000	0.000	0.000
127	I	127	ILE	0	-0.084	-0.045	32.421	-0.002	-0.002	0.000	0.000	0.000	0.000
128	I	128	GLU	-1	-0.863	-0.929	36.963	-0.005	-0.005	0.000	0.000	0.000	0.000
129	I	129	ARG	1	0.756	0.837	30.415	0.001	0.001	0.000	0.000	0.000	0.000
130	I	130	ASP	-1	-0.813	-0.881	37.660	0.011	0.011	0.000	0.000	0.000	0.000
131	I	131	SER	0	-0.052	-0.037	37.561	0.002	0.002	0.000	0.000	0.000	0.000
132	I	132	ALA	0	-0.045	-0.016	37.535	0.003	0.003	0.000	0.000	0.000	0.000
133	I	133	THR	0	0.018	-0.012	35.998	0.003	0.003	0.000	0.000	0.000	0.000
134	I	134	HIS	1	0.859	0.931	32.115	-0.022	-0.022	0.000	0.000	0.000	0.000
135	I	135	GLU	-1	-0.895	-0.951	33.957	-0.003	-0.003	0.000	0.000	0.000	0.000
136	I	136	LEU	0	-0.014	-0.013	35.102	0.001	0.001	0.000	0.000	0.000	0.000
137	I	137	THR	0	-0.042	-0.023	36.914	0.000	0.000	0.000	0.000	0.000	0.000
138	I	138	LYS	1	0.920	0.964	40.109	0.009	0.009	0.000	0.000	0.000	0.000
139	I	139	VAL	0	0.006	0.010	37.492	0.000	0.000	0.000	0.000	0.000	0.000
140	I	140	SER	0	0.019	0.007	40.144	0.001	0.001	0.000	0.000	0.000	0.000
141	I	141	GLU	-1	-0.931	-0.971	40.477	-0.032	-0.032	0.000	0.000	0.000	0.000
142	I	142	GLU	-1	-0.944	-0.978	41.368	-0.035	-0.035	0.000	0.000	0.000	0.000
143	I	143	PRO	0	-0.102	-0.036	38.068	0.001	0.001	0.000	0.000	0.000	0.000
144	I	144	ILE	0	-0.002	-0.006	38.316	0.001	0.001	0.000	0.000	0.000	0.000
145	I	145	HIS	0	-0.011	-0.005	38.728	0.000	0.000	0.000	0.000	0.000	0.000
146	I	146	LYS	1	0.930	0.969	38.370	0.034	0.034	0.000	0.000	0.000	0.000
147	I	147	ILE	0	0.051	0.039	34.581	0.001	0.001	0.000	0.000	0.000	0.000
148	I	148	ILE	0	-0.038	-0.025	37.011	-0.004	-0.004	0.000	0.000	0.000	0.000
149	I	149	THR	0	-0.052	-0.051	36.639	0.000	0.000	0.000	0.000	0.000	0.000
150	I	150	HIS	0	0.035	0.021	37.418	0.001	0.001	0.000	0.000	0.000	0.000
151	I	151	GLU	-1	-0.913	-0.958	39.282	-0.036	-0.036	0.000	0.000	0.000	0.000
152	I	152	GLY	0	-0.028	-0.013	41.088	0.002	0.002	0.000	0.000	0.000	0.000
153	I	153	LEU	0	-0.084	-0.032	34.741	-0.002	-0.002	0.000	0.000	0.000	0.000
154	I	154	ASP	-1	-0.834	-0.911	33.719	-0.074	-0.074	0.000	0.000	0.000	0.000
155	I	155	ALA	0	-0.020	-0.009	33.798	0.002	0.002	0.000	0.000	0.000	0.000
156	I	156	ALA	0	-0.009	-0.008	30.340	-0.004	-0.004	0.000	0.000	0.000	0.000
157	I	157	THR	0	-0.078	-0.055	26.058	0.001	0.001	0.000	0.000	0.000	0.000
158	I	158	VAL	0	-0.022	-0.013	22.697	-0.004	-0.004	0.000	0.000	0.000	0.000
159	I	159	ALA	0	0.032	-0.011	25.507	0.005	0.005	0.000	0.000	0.000	0.000
160	I	160	GLY	0	0.025	0.017	24.811	-0.004	-0.004	0.000	0.000	0.000	0.000
161	I	161	TRP	0	-0.046	-0.027	25.861	0.005	0.005	0.000	0.000	0.000	0.000
162	I	162	SER	0	0.017	0.022	25.905	0.005	0.005	0.000	0.000	0.000	0.000
163	I	163	THR	0	0.042	-0.010	26.696	-0.001	-0.001	0.000	0.000	0.000	0.000
164	I	164	LYS	1	0.878	0.919	28.452	-0.031	-0.031	0.000	0.000	0.000	0.000
165	I	165	GLY	0	0.032	0.025	29.955	-0.001	-0.001	0.000	0.000	0.000	0.000
166	I	166	LYS	1	0.922	0.985	31.479	-0.009	-0.009	0.000	0.000	0.000	0.000
167	I	167	TYR	0	0.007	-0.018	31.057	0.000	0.000	0.000	0.000	0.000	0.000
168	I	168	ILE	0	0.017	0.022	29.903	0.001	0.001	0.000	0.000	0.000	0.000
169	I	169	ILE	0	-0.010	0.003	26.819	0.001	0.001	0.000	0.000	0.000	0.000
170	I	170	ALA	0	0.033	0.002	27.827	-0.004	-0.004	0.000	0.000	0.000	0.000
171	I	171	GLY	0	0.034	0.019	26.608	0.002	0.002	0.000	0.000	0.000	0.000
172	I	172	HIS	1	0.796	0.875	27.669	0.059	0.059	0.000	0.000	0.000	0.000
173	I	173	LYS	1	0.873	0.926	28.866	0.083	0.083	0.000	0.000	0.000	0.000
174	I	174	ASP	-1	-0.793	-0.917	30.569	-0.072	-0.072	0.000	0.000	0.000	0.000
175	I	175	GLY	0	-0.009	0.012	28.203	0.001	0.001	0.000	0.000	0.000	0.000
176	I	176	LYS	1	0.909	0.972	28.764	0.054	0.054	0.000	0.000	0.000	0.000
177	I	177	ILE	0	0.008	-0.002	25.661	-0.005	-0.005	0.000	0.000	0.000	0.000
178	I	178	SER	0	0.000	-0.012	29.762	0.002	0.002	0.000	0.000	0.000	0.000
179	I	179	LYS	1	0.909	0.970	31.025	0.011	0.011	0.000	0.000	0.000	0.000
180	I	180	TYR	0	-0.008	0.025	33.066	-0.002	-0.002	0.000	0.000	0.000	0.000
181	I	181	ASP	-1	-0.859	-0.952	34.547	-0.005	-0.005	0.000	0.000	0.000	0.000
182	I	182	VAL	0	-0.019	-0.001	33.645	-0.001	-0.001	0.000	0.000	0.000	0.000
183	I	183	SER	0	-0.100	-0.051	36.889	0.001	0.001	0.000	0.000	0.000	0.000
184	I	184	ASN	0	-0.022	-0.007	39.761	0.001	0.001	0.000	0.000	0.000	0.000
185	I	185	ASN	0	0.020	0.002	41.798	-0.002	-0.002	0.000	0.000	0.000	0.000
186	I	186	TYR	0	-0.002	-0.010	35.320	-0.002	-0.002	0.000	0.000	0.000	0.000
187	I	187	GLU	-1	-0.911	-0.935	38.666	-0.023	-0.023	0.000	0.000	0.000	0.000
188	I	188	TYR	0	-0.020	-0.027	36.839	0.001	0.001	0.000	0.000	0.000	0.000
189	I	189	VAL	0	-0.078	-0.035	36.240	0.002	0.002	0.000	0.000	0.000	0.000
190	I	190	ASP	-1	-0.862	-0.936	35.717	-0.024	-0.024	0.000	0.000	0.000	0.000
191	I	191	SER	0	-0.102	-0.059	33.794	-0.003	-0.003	0.000	0.000	0.000	0.000
192	I	192	ILE	0	-0.006	0.015	28.825	0.002	0.002	0.000	0.000	0.000	0.000
193	I	193	ASP	-1	-0.877	-0.946	31.775	-0.057	-0.057	0.000	0.000	0.000	0.000
194	I	194	LEU	0	-0.060	-0.030	25.014	0.003	0.003	0.000	0.000	0.000	0.000
195	I	195	HIS	0	-0.044	0.029	22.201	0.001	0.001	0.000	0.000	0.000	0.000
196	I	196	GLU	-1	-0.914	-0.963	27.473	-0.093	-0.093	0.000	0.000	0.000	0.000
197	I	197	LYS	1	0.861	0.922	26.470	0.137	0.137	0.000	0.000	0.000	0.000
198	I	198	SER	0	0.008	0.009	26.983	0.004	0.004	0.000	0.000	0.000	0.000
199	I	199	ILE	0	-0.011	0.023	23.305	-0.012	-0.012	0.000	0.000	0.000	0.000
200	I	200	SER	0	-0.102	-0.052	20.110	0.007	0.007	0.000	0.000	0.000	0.000
201	I	201	ASP	-1	-0.765	-0.877	16.936	-0.158	-0.158	0.000	0.000	0.000	0.000
202	I	202	MET	0	-0.052	-0.020	20.177	0.006	0.006	0.000	0.000	0.000	0.000
203	I	203	GLN	0	-0.083	-0.028	14.699	0.034	0.034	0.000	0.000	0.000	0.000
204	I	204	PHE	0	0.020	0.014	18.991	0.002	0.002	0.000	0.000	0.000	0.000
205	I	205	SER	0	-0.008	-0.004	18.250	0.002	0.002	0.000	0.000	0.000	0.000
206	I	206	PRO	0	0.037	0.000	16.813	-0.004	-0.004	0.000	0.000	0.000	0.000
207	I	207	ASP	-1	-0.844	-0.875	19.408	0.055	0.055	0.000	0.000	0.000	0.000
208	I	208	LEU	0	-0.057	-0.021	22.045	-0.008	-0.008	0.000	0.000	0.000	0.000
209	I	209	THR	0	-0.036	-0.048	23.844	-0.010	-0.010	0.000	0.000	0.000	0.000
210	I	210	TYR	0	0.043	0.016	19.078	-0.002	-0.002	0.000	0.000	0.000	0.000
211	I	211	PHE	0	0.010	0.003	20.623	0.005	0.005	0.000	0.000	0.000	0.000
212	I	212	ILE	0	-0.026	-0.001	15.410	0.002	0.002	0.000	0.000	0.000	0.000
213	I	213	THR	0	-0.002	-0.051	19.431	-0.003	-0.003	0.000	0.000	0.000	0.000
214	I	214	SER	0	0.023	0.006	17.557	-0.012	-0.012	0.000	0.000	0.000	0.000
215	I	215	SER	0	0.062	0.032	19.630	0.010	0.010	0.000	0.000	0.000	0.000
216	I	216	ARG	1	0.895	0.936	20.755	0.215	0.215	0.000	0.000	0.000	0.000
217	I	217	ASP	-1	-0.786	-0.891	22.643	-0.137	-0.137	0.000	0.000	0.000	0.000
218	I	218	THR	0	-0.084	-0.036	20.338	0.004	0.004	0.000	0.000	0.000	0.000
219	I	219	ASN	0	0.071	0.060	19.868	-0.017	-0.017	0.000	0.000	0.000	0.000
220	I	220	SER	0	-0.034	-0.033	17.740	-0.006	-0.006	0.000	0.000	0.000	0.000
221	I	221	PHE	0	0.037	0.020	19.654	0.007	0.007	0.000	0.000	0.000	0.000
222	I	222	LEU	0	-0.005	0.008	18.304	-0.001	-0.001	0.000	0.000	0.000	0.000
223	I	223	VAL	0	0.009	0.007	21.413	0.004	0.004	0.000	0.000	0.000	0.000
224	I	224	ASP	-1	-0.740	-0.844	24.528	0.011	0.011	0.000	0.000	0.000	0.000
225	I	225	VAL	0	0.013	0.012	25.968	-0.005	-0.005	0.000	0.000	0.000	0.000
226	I	226	SER	0	-0.126	-0.085	28.412	-0.002	-0.002	0.000	0.000	0.000	0.000
227	I	227	THR	0	-0.050	-0.055	30.814	-0.003	-0.003	0.000	0.000	0.000	0.000
228	I	228	LEU	0	-0.016	-0.004	29.469	-0.003	-0.003	0.000	0.000	0.000	0.000
229	I	229	GLN	0	0.011	0.010	30.058	-0.003	-0.003	0.000	0.000	0.000	0.000
230	I	230	VAL	0	0.009	-0.002	25.132	0.001	0.001	0.000	0.000	0.000	0.000
231	I	231	LEU	0	-0.063	-0.033	23.536	0.005	0.005	0.000	0.000	0.000	0.000
232	I	232	LYS	1	0.855	0.935	20.516	0.009	0.009	0.000	0.000	0.000	0.000
233	I	233	LYS	1	0.901	0.958	21.712	0.087	0.087	0.000	0.000	0.000	0.000
234	I	234	TYR	0	-0.047	-0.037	16.745	0.003	0.003	0.000	0.000	0.000	0.000
235	I	235	GLU	-1	-0.896	-0.946	18.893	-0.116	-0.116	0.000	0.000	0.000	0.000
236	I	236	THR	0	-0.049	-0.048	15.765	-0.031	-0.031	0.000	0.000	0.000	0.000
237	I	237	ASP	-1	-0.872	-0.932	18.021	-0.284	-0.284	0.000	0.000	0.000	0.000
238	I	238	CYS	0	-0.073	-0.048	16.729	-0.024	-0.024	0.000	0.000	0.000	0.000
239	I	239	PRO	0	-0.032	-0.002	18.765	0.012	0.012	0.000	0.000	0.000	0.000
240	I	240	LEU	0	0.008	0.004	15.241	-0.040	-0.040	0.000	0.000	0.000	0.000
241	I	241	ASN	0	-0.090	-0.068	16.607	0.055	0.055	0.000	0.000	0.000	0.000
242	I	242	THR	0	-0.021	-0.016	12.946	0.014	0.014	0.000	0.000	0.000	0.000
243	I	243	ALA	0	0.018	0.002	13.558	-0.035	-0.035	0.000	0.000	0.000	0.000
244	I	244	VAL	0	-0.016	0.010	10.477	0.028	0.028	0.000	0.000	0.000	0.000
245	I	245	ILE	0	0.031	0.012	12.845	-0.015	-0.015	0.000	0.000	0.000	0.000
246	I	246	THR	0	-0.043	-0.022	8.851	0.013	0.013	0.000	0.000	0.000	0.000
247	I	247	PRO	0	0.003	0.008	11.774	-0.005	-0.005	0.000	0.000	0.000	0.000
248	I	248	LEU	0	-0.024	0.003	12.007	0.069	0.069	0.000	0.000	0.000	0.000
249	I	249	LYS	1	0.792	0.880	10.297	-0.451	-0.451	0.000	0.000	0.000	0.000
250	I	250	GLU	-1	-0.797	-0.889	13.023	0.094	0.094	0.000	0.000	0.000	0.000
251	I	251	PHE	0	-0.049	-0.029	8.701	-0.032	-0.032	0.000	0.000	0.000	0.000
252	I	252	ILE	0	-0.006	0.011	11.492	0.017	0.017	0.000	0.000	0.000	0.000
253	I	253	ILE	0	-0.023	-0.001	6.380	-0.054	-0.054	0.000	0.000	0.000	0.000
254	I	254	LEU	0	0.027	0.016	9.932	0.052	0.052	0.000	0.000	0.000	0.000
255	I	255	GLY	0	0.034	0.012	10.753	-0.129	-0.129	0.000	0.000	0.000	0.000
256	I	256	GLY	0	0.062	0.032	12.575	0.074	0.074	0.000	0.000	0.000	0.000
257	I	257	GLY	0	-0.002	0.008	15.212	-0.058	-0.058	0.000	0.000	0.000	0.000
258	I	258	GLN	0	-0.009	0.010	17.528	0.058	0.058	0.000	0.000	0.000	0.000
259	I	271	GLY	0	-0.012	-0.008	12.410	0.003	0.003	0.000	0.000	0.000	0.000
260	I	272	LYS	1	0.972	0.970	11.521	0.272	0.272	0.000	0.000	0.000	0.000
261	I	273	PHE	0	-0.032	0.000	12.555	0.074	0.074	0.000	0.000	0.000	0.000
262	I	274	GLU	-1	-0.891	-0.968	9.001	-0.900	-0.900	0.000	0.000	0.000	0.000
263	I	275	ALA	0	0.000	0.015	5.880	0.195	0.195	0.000	0.000	0.000	0.000
264	I	276	ARG	1	0.908	0.950	7.409	0.284	0.284	0.000	0.000	0.000	0.000
265	I	277	PHE	0	0.023	0.003	3.819	-0.248	-0.006	0.002	-0.058	-0.185	0.000
266	I	278	TYR	0	0.035	0.011	8.896	0.004	0.004	0.000	0.000	0.000	0.000
267	I	279	HIS	0	0.004	-0.004	12.216	0.018	0.018	0.000	0.000	0.000	0.000
268	I	280	LYS	1	0.839	0.908	14.275	-0.100	-0.100	0.000	0.000	0.000	0.000
269	I	281	ILE	0	0.010	0.000	16.225	-0.014	-0.014	0.000	0.000	0.000	0.000
270	I	282	PHE	0	-0.013	-0.027	17.944	-0.004	-0.004	0.000	0.000	0.000	0.000
271	I	283	GLU	-1	-0.848	-0.913	17.996	-0.053	-0.053	0.000	0.000	0.000	0.000
272	I	284	GLU	-1	-0.873	-0.910	16.995	-0.055	-0.055	0.000	0.000	0.000	0.000
273	I	285	GLU	-1	-0.851	-0.916	12.278	-0.410	-0.410	0.000	0.000	0.000	0.000
274	I	286	ILE	0	-0.028	-0.022	9.865	0.027	0.027	0.000	0.000	0.000	0.000
275	I	287	GLY	0	-0.012	-0.010	8.175	0.025	0.025	0.000	0.000	0.000	0.000
276	I	288	ARG	1	0.778	0.891	7.575	0.560	0.560	0.000	0.000	0.000	0.000
277	I	289	VAL	0	-0.024	0.000	2.378	-0.813	-0.876	2.010	-0.328	-1.619	-0.003
278	I	290	GLN	0	0.005	0.009	5.270	0.335	0.397	-0.001	-0.002	-0.059	0.000
279	I	291	GLY	0	-0.001	-0.021	6.400	-0.494	-0.494	0.000	0.000	0.000	0.000
280	I	292	HIS	0	-0.038	0.043	8.747	0.072	0.072	0.000	0.000	0.000	0.000
281	I	293	PHE	0	-0.046	-0.050	11.393	0.015	0.015	0.000	0.000	0.000	0.000
282	I	294	GLY	0	-0.010	-0.002	14.541	0.072	0.072	0.000	0.000	0.000	0.000
283	I	295	PRO	0	-0.023	-0.014	14.349	-0.068	-0.068	0.000	0.000	0.000	0.000
284	I	296	LEU	0	0.015	0.026	8.988	0.008	0.008	0.000	0.000	0.000	0.000
285	I	297	ASN	0	-0.061	-0.041	13.605	0.039	0.039	0.000	0.000	0.000	0.000
286	I	298	THR	0	-0.006	0.014	14.069	0.044	0.044	0.000	0.000	0.000	0.000
287	I	299	VAL	0	0.024	0.003	8.988	-0.092	-0.092	0.000	0.000	0.000	0.000
288	I	300	ALA	0	0.015	0.030	10.652	0.052	0.052	0.000	0.000	0.000	0.000
289	I	301	ILE	0	0.004	-0.014	7.957	0.000	0.000	0.000	0.000	0.000	0.000
290	I	302	SER	0	0.004	0.012	10.447	-0.021	-0.021	0.000	0.000	0.000	0.000
291	I	303	PRO	0	0.057	0.029	12.537	0.042	0.042	0.000	0.000	0.000	0.000
292	I	304	GLN	0	-0.013	-0.017	13.436	0.009	0.009	0.000	0.000	0.000	0.000
293	I	305	GLY	0	-0.010	-0.001	10.830	0.036	0.036	0.000	0.000	0.000	0.000
294	I	306	THR	0	-0.039	-0.031	8.722	0.151	0.151	0.000	0.000	0.000	0.000
295	I	307	SER	0	-0.013	-0.006	6.379	0.304	0.304	0.000	0.000	0.000	0.000
296	I	308	TYR	0	0.051	0.021	2.170	-0.565	-0.398	1.605	-0.329	-1.443	0.000
297	I	309	ALA	0	0.006	0.014	6.511	-0.001	-0.001	0.000	0.000	0.000	0.000
298	I	310	SER	0	0.012	-0.043	8.012	-0.046	-0.046	0.000	0.000	0.000	0.000
299	I	311	GLY	0	0.018	0.000	9.554	-0.033	-0.033	0.000	0.000	0.000	0.000
300	I	312	GLY	0	0.011	0.002	12.983	0.006	0.006	0.000	0.000	0.000	0.000
301	I	313	GLU	-1	-0.864	-0.952	14.368	-0.227	-0.227	0.000	0.000	0.000	0.000
302	I	314	ASP	-1	-0.821	-0.921	13.837	-0.588	-0.588	0.000	0.000	0.000	0.000
303	I	315	GLY	0	0.000	0.014	17.156	0.010	0.010	0.000	0.000	0.000	0.000
304	I	316	PHE	0	-0.039	-0.024	12.944	-0.003	-0.003	0.000	0.000	0.000	0.000
305	I	317	ILE	0	0.049	0.023	10.893	-0.004	-0.004	0.000	0.000	0.000	0.000
306	I	318	ARG	1	0.878	0.960	6.770	1.668	1.668	0.000	0.000	0.000	0.000
307	I	319	LEU	0	0.024	0.019	7.519	0.045	0.045	0.000	0.000	0.000	0.000
308	I	320	HIS	0	-0.023	-0.016	2.490	-3.418	-2.704	3.184	-1.199	-2.700	-0.006
309	I	321	HIS	0	0.026	0.009	3.616	0.129	0.761	0.052	-0.137	-0.546	0.000
310	I	322	PHE	0	-0.021	-0.008	2.401	-5.395	-1.958	3.471	-2.708	-4.200	-0.023
311	I	323	GLU	-1	-0.867	-0.943	2.392	-2.696	0.016	2.488	-2.122	-3.078	-0.025
312	I	324	LYS	1	0.900	0.943	4.555	-0.917	-0.857	-0.001	-0.012	-0.047	0.000
313	I	325	SER	0	-0.004	-0.004	5.479	-0.057	-0.057	0.000	0.000	0.000	0.000
314	I	326	TYR	0	0.032	0.025	5.477	-0.199	-0.199	0.000	0.000	0.000	0.000
315	I	327	PHE	0	0.022	-0.001	7.320	-0.231	-0.231	0.000	0.000	0.000	0.000
316	I	328	ASP	-1	-0.870	-0.940	10.091	0.523	0.523	0.000	0.000	0.000	0.000
317	I	329	PHE	0	-0.059	-0.009	10.843	-0.092	-0.092	0.000	0.000	0.000	0.000
318	I	330	LYS	1	0.848	0.924	12.577	-0.332	-0.332	0.000	0.000	0.000	0.000
319	I	331	TYR	0	0.017	-0.006	15.170	-0.002	-0.002	0.000	0.000	0.000	0.000
320	I	332	ASP	-1	-0.893	-0.947	18.541	0.139	0.139	0.000	0.000	0.000	0.000
321	I	333	VAL	0	-0.016	-0.023	21.956	0.005	0.005	0.000	0.000	0.000	0.000
322	I	334	GLU	-1	-0.805	-0.900	17.266	0.160	0.160	0.000	0.000	0.000	0.000
323	I	335	LYS	1	0.930	0.967	17.263	-0.235	-0.235	0.000	0.000	0.000	0.000
324	I	336	ALA	0	-0.030	-0.008	21.829	-0.001	-0.001	0.000	0.000	0.000	0.000
325	I	337	ALA	0	-0.029	-0.018	24.144	-0.004	-0.004	0.000	0.000	0.000	0.000
326	I	338	GLU	-1	-0.809	-0.905	19.777	0.250	0.250	0.000	0.000	0.000	0.000
327	I	339	ALA	0	-0.030	-0.007	24.286	0.000	0.000	0.000	0.000	0.000	0.000
328	I	340	LYS	1	0.886	0.948	26.339	-0.088	-0.088	0.000	0.000	0.000	0.000
329	I	341	GLU	-1	-0.998	-0.987	25.986	0.132	0.132	0.000	0.000	0.000	0.000
330	I	342	HIS	0	-0.031	-0.004	28.598	0.000	0.000	0.000	0.000	0.000	0.000

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