FMO DATABASE

FMODB ID: J2L49

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	OptHSide
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	-5255610.978958
FMO2-HF: Nuclear repulsion	5126189.314119
FMO2-HF: Total energy	-129421.664839
FMO2-MP2: Total energy	-129801.4545

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.
-13.386	-3.605	12.387	-7.566	-14.601	-0.059

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 : -0.037 / q_NPA : -0.012

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	-0.005	-0.002	3.793	-1.113	0.872	-0.012	-0.833	-1.139	0.001
4	I	4	ILE	0	-0.014	-0.006	5.158	0.297	0.361	-0.001	-0.006	-0.057	0.000
5	I	5	LYS	1	0.837	0.938	8.763	0.607	0.607	0.000	0.000	0.000	0.000
6	I	6	LEU	0	0.003	0.001	11.251	0.090	0.090	0.000	0.000	0.000	0.000
7	I	7	THR	0	-0.040	-0.035	14.340	-0.024	-0.024	0.000	0.000	0.000	0.000
8	I	8	GLY	0	0.009	0.006	17.573	0.031	0.031	0.000	0.000	0.000	0.000
9	I	9	HIS	0	-0.006	0.002	18.030	0.020	0.020	0.000	0.000	0.000	0.000
10	I	10	GLU	-1	-0.915	-0.955	20.539	-0.195	-0.195	0.000	0.000	0.000	0.000
11	I	11	ARG	1	0.842	0.910	22.073	0.180	0.180	0.000	0.000	0.000	0.000
12	I	12	PRO	0	-0.055	-0.019	19.441	-0.010	-0.010	0.000	0.000	0.000	0.000
13	I	13	LEU	0	0.021	0.031	15.356	0.026	0.026	0.000	0.000	0.000	0.000
14	I	14	THR	0	-0.080	-0.060	18.338	-0.010	-0.010	0.000	0.000	0.000	0.000
15	I	15	GLN	0	0.070	0.038	17.540	0.006	0.006	0.000	0.000	0.000	0.000
16	I	16	VAL	0	-0.004	-0.006	12.400	-0.001	-0.001	0.000	0.000	0.000	0.000
17	I	17	LYS	1	0.882	0.932	15.829	0.068	0.068	0.000	0.000	0.000	0.000
18	I	18	TYR	0	0.005	0.014	9.918	-0.041	-0.041	0.000	0.000	0.000	0.000
19	I	19	ASN	0	0.016	-0.007	16.131	0.001	0.001	0.000	0.000	0.000	0.000
20	I	20	LYS	1	0.843	0.895	18.043	-0.036	-0.036	0.000	0.000	0.000	0.000
21	I	21	GLU	-1	-0.837	-0.916	19.176	0.093	0.093	0.000	0.000	0.000	0.000
22	I	22	GLY	0	-0.018	0.012	15.438	0.029	0.029	0.000	0.000	0.000	0.000
23	I	23	ASP	-1	-0.863	-0.901	14.762	0.053	0.053	0.000	0.000	0.000	0.000
24	I	24	LEU	0	0.004	0.005	16.682	-0.031	-0.031	0.000	0.000	0.000	0.000
25	I	25	LEU	0	-0.059	-0.036	12.266	0.005	0.005	0.000	0.000	0.000	0.000
26	I	26	PHE	0	0.021	0.006	16.141	-0.013	-0.013	0.000	0.000	0.000	0.000
27	I	27	SER	0	0.010	-0.009	16.497	-0.020	-0.020	0.000	0.000	0.000	0.000
28	I	28	CYS	0	-0.015	0.012	18.317	0.022	0.022	0.000	0.000	0.000	0.000
29	I	29	SER	0	0.071	0.032	19.835	-0.029	-0.029	0.000	0.000	0.000	0.000
30	I	30	LYS	1	0.883	0.933	21.927	0.258	0.258	0.000	0.000	0.000	0.000
31	I	31	ASP	-1	-0.813	-0.875	22.889	-0.191	-0.191	0.000	0.000	0.000	0.000
32	I	32	SER	0	-0.087	-0.031	25.794	0.014	0.014	0.000	0.000	0.000	0.000
33	I	33	SER	0	0.019	0.010	24.309	0.008	0.008	0.000	0.000	0.000	0.000
34	I	34	ALA	0	0.016	-0.018	22.487	-0.014	-0.014	0.000	0.000	0.000	0.000
35	I	35	SER	0	-0.023	0.001	19.540	0.009	0.009	0.000	0.000	0.000	0.000
36	I	36	VAL	0	0.004	0.008	20.033	-0.003	-0.003	0.000	0.000	0.000	0.000
37	I	37	TRP	0	-0.016	-0.033	16.006	-0.020	-0.020	0.000	0.000	0.000	0.000
38	I	38	TYR	0	0.096	0.052	16.583	0.028	0.028	0.000	0.000	0.000	0.000
39	I	39	SER	0	-0.073	-0.064	12.329	-0.043	-0.043	0.000	0.000	0.000	0.000
40	I	40	LEU	0	-0.012	-0.011	11.136	-0.011	-0.011	0.000	0.000	0.000	0.000
41	I	41	ASN	0	-0.014	-0.044	10.679	-0.036	-0.036	0.000	0.000	0.000	0.000
42	I	42	GLY	0	0.022	0.012	12.555	-0.070	-0.070	0.000	0.000	0.000	0.000
43	I	43	GLU	-1	-0.932	-0.936	13.815	-0.095	-0.095	0.000	0.000	0.000	0.000
44	I	44	ARG	1	0.849	0.920	17.375	0.190	0.190	0.000	0.000	0.000	0.000
45	I	45	LEU	0	-0.016	0.006	19.893	0.010	0.010	0.000	0.000	0.000	0.000
46	I	46	GLY	0	0.008	-0.009	22.672	0.009	0.009	0.000	0.000	0.000	0.000
47	I	47	THR	0	-0.087	-0.062	23.252	-0.016	-0.016	0.000	0.000	0.000	0.000
48	I	48	LEU	0	-0.029	-0.004	25.255	0.013	0.013	0.000	0.000	0.000	0.000
49	I	49	ASP	-1	-0.803	-0.907	27.325	-0.122	-0.122	0.000	0.000	0.000	0.000
50	I	50	GLY	0	-0.021	-0.008	29.727	0.002	0.002	0.000	0.000	0.000	0.000
51	I	51	HIS	0	-0.058	-0.030	28.764	0.005	0.005	0.000	0.000	0.000	0.000
52	I	52	THR	0	-0.004	-0.008	31.740	-0.001	-0.001	0.000	0.000	0.000	0.000
53	I	53	GLY	0	0.005	-0.003	31.236	0.001	0.001	0.000	0.000	0.000	0.000
54	I	54	THR	0	-0.047	-0.023	25.459	-0.007	-0.007	0.000	0.000	0.000	0.000
55	I	55	ILE	0	0.042	0.046	24.642	0.011	0.011	0.000	0.000	0.000	0.000
56	I	56	TRP	0	-0.039	-0.021	24.064	-0.021	-0.021	0.000	0.000	0.000	0.000
57	I	57	SER	0	-0.039	-0.020	22.590	-0.006	-0.006	0.000	0.000	0.000	0.000
58	I	58	ILE	0	0.017	-0.007	20.403	0.008	0.008	0.000	0.000	0.000	0.000
59	I	59	ASP	-1	-0.770	-0.862	21.774	-0.053	-0.053	0.000	0.000	0.000	0.000
60	I	60	VAL	0	0.011	0.007	20.851	0.000	0.000	0.000	0.000	0.000	0.000
61	I	61	ASP	-1	-0.696	-0.825	23.731	-0.004	-0.004	0.000	0.000	0.000	0.000
62	I	62	CYS	0	-0.022	-0.023	24.619	0.004	0.004	0.000	0.000	0.000	0.000
63	I	63	PHE	0	-0.050	-0.028	25.698	0.013	0.013	0.000	0.000	0.000	0.000
64	I	64	THR	0	-0.017	0.006	22.871	0.003	0.003	0.000	0.000	0.000	0.000
65	I	65	LYS	1	0.806	0.915	25.473	0.010	0.010	0.000	0.000	0.000	0.000
66	I	66	TYR	0	0.040	0.013	28.638	-0.003	-0.003	0.000	0.000	0.000	0.000
67	I	67	CYS	0	-0.007	0.009	24.579	0.001	0.001	0.000	0.000	0.000	0.000
68	I	68	VAL	0	-0.030	-0.008	26.054	0.000	0.000	0.000	0.000	0.000	0.000
69	I	69	THR	0	0.030	0.000	25.125	-0.007	-0.007	0.000	0.000	0.000	0.000
70	I	70	GLY	0	0.025	0.012	26.809	0.009	0.009	0.000	0.000	0.000	0.000
71	I	71	SER	0	0.020	0.009	27.534	-0.015	-0.015	0.000	0.000	0.000	0.000
72	I	72	ALA	0	-0.026	-0.036	29.827	0.006	0.006	0.000	0.000	0.000	0.000
73	I	73	ASP	-1	-0.786	-0.838	31.607	-0.086	-0.086	0.000	0.000	0.000	0.000
74	I	74	TYR	0	-0.027	-0.012	34.161	0.004	0.004	0.000	0.000	0.000	0.000
75	I	75	SER	0	-0.036	-0.049	33.919	0.007	0.007	0.000	0.000	0.000	0.000
76	I	76	ILE	0	-0.003	0.004	31.060	-0.007	-0.007	0.000	0.000	0.000	0.000
77	I	77	LYS	1	0.878	0.941	31.014	0.073	0.073	0.000	0.000	0.000	0.000
78	I	78	LEU	0	0.026	0.020	30.221	-0.003	-0.003	0.000	0.000	0.000	0.000
79	I	79	TRP	0	-0.025	-0.033	28.283	0.001	0.001	0.000	0.000	0.000	0.000
80	I	80	ASP	-1	-0.825	-0.894	29.439	-0.021	-0.021	0.000	0.000	0.000	0.000
81	I	81	VAL	0	0.010	-0.007	24.395	-0.006	-0.006	0.000	0.000	0.000	0.000
82	I	82	SER	0	-0.088	-0.055	26.863	-0.003	-0.003	0.000	0.000	0.000	0.000
83	I	83	ASN	0	0.000	-0.018	28.793	-0.004	-0.004	0.000	0.000	0.000	0.000
84	I	84	GLY	0	0.047	0.035	28.913	-0.004	-0.004	0.000	0.000	0.000	0.000
85	I	85	GLN	0	-0.049	-0.013	29.719	-0.004	-0.004	0.000	0.000	0.000	0.000
86	I	86	CYS	0	-0.059	-0.025	32.560	0.001	0.001	0.000	0.000	0.000	0.000
87	I	87	VAL	0	-0.002	-0.011	33.296	0.003	0.003	0.000	0.000	0.000	0.000
88	I	88	ALA	0	0.014	0.017	35.044	0.003	0.003	0.000	0.000	0.000	0.000
89	I	89	THR	0	-0.014	-0.008	34.886	-0.007	-0.007	0.000	0.000	0.000	0.000
90	I	90	TRP	0	-0.018	0.004	33.267	0.002	0.002	0.000	0.000	0.000	0.000
91	I	91	LYS	1	0.880	0.921	36.600	0.038	0.038	0.000	0.000	0.000	0.000
92	I	92	SER	0	0.008	-0.008	36.062	0.004	0.004	0.000	0.000	0.000	0.000
93	I	93	PRO	0	-0.002	0.001	38.302	-0.001	-0.001	0.000	0.000	0.000	0.000
94	I	94	VAL	0	-0.031	-0.015	35.880	-0.001	-0.001	0.000	0.000	0.000	0.000
95	I	95	PRO	0	-0.006	0.004	31.985	0.000	0.000	0.000	0.000	0.000	0.000
96	I	96	VAL	0	0.001	0.009	29.822	0.002	0.002	0.000	0.000	0.000	0.000
97	I	97	LYS	1	0.836	0.899	27.710	0.114	0.114	0.000	0.000	0.000	0.000
98	I	98	ARG	1	0.908	0.930	20.356	0.125	0.125	0.000	0.000	0.000	0.000
99	I	99	VAL	0	-0.018	0.001	25.437	0.009	0.009	0.000	0.000	0.000	0.000
100	I	100	GLU	-1	-0.882	-0.947	22.491	-0.063	-0.063	0.000	0.000	0.000	0.000
101	I	101	PHE	0	-0.005	0.002	25.693	0.005	0.005	0.000	0.000	0.000	0.000
102	I	102	SER	0	0.007	0.006	26.844	0.003	0.003	0.000	0.000	0.000	0.000
103	I	103	PRO	0	0.014	-0.007	26.885	0.002	0.002	0.000	0.000	0.000	0.000
104	I	104	CYS	0	-0.074	-0.009	27.911	0.005	0.005	0.000	0.000	0.000	0.000
105	I	105	GLY	0	0.056	0.029	29.806	0.002	0.002	0.000	0.000	0.000	0.000
106	I	106	ASN	0	0.010	-0.021	30.570	-0.003	-0.003	0.000	0.000	0.000	0.000
107	I	107	TYR	0	-0.056	-0.036	32.503	-0.001	-0.001	0.000	0.000	0.000	0.000
108	I	108	PHE	0	-0.017	0.003	29.614	0.000	0.000	0.000	0.000	0.000	0.000
109	I	109	LEU	0	-0.014	0.010	27.743	0.001	0.001	0.000	0.000	0.000	0.000
110	I	110	ALA	0	0.024	-0.008	29.660	-0.005	-0.005	0.000	0.000	0.000	0.000
111	I	111	ILE	0	-0.026	0.011	27.911	0.004	0.004	0.000	0.000	0.000	0.000
112	I	112	LEU	0	-0.035	-0.010	31.180	-0.006	-0.006	0.000	0.000	0.000	0.000
113	I	113	ASP	-1	-0.754	-0.879	31.692	-0.102	-0.102	0.000	0.000	0.000	0.000
114	I	114	ASN	0	0.056	0.041	33.795	-0.001	-0.001	0.000	0.000	0.000	0.000
115	I	115	VAL	0	-0.007	0.001	35.852	-0.001	-0.001	0.000	0.000	0.000	0.000
116	I	116	MET	0	-0.021	-0.027	38.025	0.004	0.004	0.000	0.000	0.000	0.000
117	I	117	LYS	1	0.939	0.962	41.428	0.054	0.054	0.000	0.000	0.000	0.000
118	I	118	ASN	0	0.015	0.032	39.180	0.003	0.003	0.000	0.000	0.000	0.000
119	I	119	PRO	0	0.046	0.022	39.878	-0.003	-0.003	0.000	0.000	0.000	0.000
120	I	120	GLY	0	0.003	0.018	36.230	-0.003	-0.003	0.000	0.000	0.000	0.000
121	I	121	SER	0	-0.034	-0.031	35.446	0.003	0.003	0.000	0.000	0.000	0.000
122	I	122	ILE	0	0.025	0.015	31.355	-0.006	-0.006	0.000	0.000	0.000	0.000
123	I	123	ASN	0	-0.016	0.004	34.103	0.006	0.006	0.000	0.000	0.000	0.000
124	I	124	ILE	0	0.029	0.012	33.954	-0.002	-0.002	0.000	0.000	0.000	0.000
125	I	125	TYR	0	0.020	-0.001	34.385	0.000	0.000	0.000	0.000	0.000	0.000
126	I	126	GLU	-1	-0.845	-0.912	35.316	-0.014	-0.014	0.000	0.000	0.000	0.000
127	I	127	ILE	0	-0.064	-0.035	32.653	-0.002	-0.002	0.000	0.000	0.000	0.000
128	I	128	GLU	-1	-0.799	-0.869	37.142	-0.010	-0.010	0.000	0.000	0.000	0.000
129	I	129	ARG	1	0.769	0.850	30.510	0.009	0.009	0.000	0.000	0.000	0.000
130	I	130	ASP	-1	-0.816	-0.894	37.846	0.007	0.007	0.000	0.000	0.000	0.000
131	I	131	SER	0	-0.018	-0.020	37.767	0.001	0.001	0.000	0.000	0.000	0.000
132	I	132	ALA	0	-0.085	-0.040	37.778	0.003	0.003	0.000	0.000	0.000	0.000
133	I	133	THR	0	0.015	-0.010	36.180	0.003	0.003	0.000	0.000	0.000	0.000
134	I	134	HIS	1	0.859	0.943	32.554	-0.015	-0.015	0.000	0.000	0.000	0.000
135	I	135	GLU	-1	-0.818	-0.900	34.157	-0.010	-0.010	0.000	0.000	0.000	0.000
136	I	136	LEU	0	-0.007	0.000	35.348	0.001	0.001	0.000	0.000	0.000	0.000
137	I	137	THR	0	-0.029	-0.022	37.125	-0.001	-0.001	0.000	0.000	0.000	0.000
138	I	138	LYS	1	0.810	0.886	40.305	0.013	0.013	0.000	0.000	0.000	0.000
139	I	139	VAL	0	0.015	0.013	37.633	0.000	0.000	0.000	0.000	0.000	0.000
140	I	140	SER	0	0.030	0.014	40.345	0.002	0.002	0.000	0.000	0.000	0.000
141	I	141	GLU	-1	-0.865	-0.928	40.668	-0.039	-0.039	0.000	0.000	0.000	0.000
142	I	142	GLU	-1	-0.829	-0.913	41.555	-0.041	-0.041	0.000	0.000	0.000	0.000
143	I	143	PRO	0	-0.088	-0.026	38.103	0.001	0.001	0.000	0.000	0.000	0.000
144	I	144	ILE	0	-0.017	-0.011	38.331	0.001	0.001	0.000	0.000	0.000	0.000
145	I	145	HIS	0	-0.012	-0.005	38.596	0.000	0.000	0.000	0.000	0.000	0.000
146	I	146	LYS	1	0.814	0.899	38.491	0.037	0.037	0.000	0.000	0.000	0.000
147	I	147	ILE	0	0.053	0.040	34.654	0.001	0.001	0.000	0.000	0.000	0.000
148	I	148	ILE	0	-0.037	-0.025	37.101	-0.005	-0.005	0.000	0.000	0.000	0.000
149	I	149	THR	0	-0.052	-0.041	36.567	0.000	0.000	0.000	0.000	0.000	0.000
150	I	150	HIS	0	0.050	0.030	37.476	0.002	0.002	0.000	0.000	0.000	0.000
151	I	151	GLU	-1	-0.925	-0.963	39.324	-0.040	-0.040	0.000	0.000	0.000	0.000
152	I	152	GLY	0	-0.033	-0.018	41.100	0.002	0.002	0.000	0.000	0.000	0.000
153	I	153	LEU	0	-0.075	-0.028	34.880	-0.002	-0.002	0.000	0.000	0.000	0.000
154	I	154	ASP	-1	-0.833	-0.915	33.879	-0.082	-0.082	0.000	0.000	0.000	0.000
155	I	155	ALA	0	-0.033	-0.017	33.969	0.002	0.002	0.000	0.000	0.000	0.000
156	I	156	ALA	0	-0.013	-0.008	30.462	-0.005	-0.005	0.000	0.000	0.000	0.000
157	I	157	THR	0	-0.074	-0.052	26.042	0.002	0.002	0.000	0.000	0.000	0.000
158	I	158	VAL	0	-0.027	-0.020	22.746	-0.005	-0.005	0.000	0.000	0.000	0.000
159	I	159	ALA	0	0.034	-0.004	25.602	0.007	0.007	0.000	0.000	0.000	0.000
160	I	160	GLY	0	0.030	0.025	24.905	-0.005	-0.005	0.000	0.000	0.000	0.000
161	I	161	TRP	0	-0.046	-0.031	25.941	0.006	0.006	0.000	0.000	0.000	0.000
162	I	162	SER	0	0.066	0.036	25.966	0.001	0.001	0.000	0.000	0.000	0.000
163	I	163	THR	0	-0.004	-0.019	26.757	-0.001	-0.001	0.000	0.000	0.000	0.000
164	I	164	LYS	1	0.884	0.922	28.488	-0.026	-0.026	0.000	0.000	0.000	0.000
165	I	165	GLY	0	0.036	0.027	30.012	-0.001	-0.001	0.000	0.000	0.000	0.000
166	I	166	LYS	1	0.878	0.954	31.551	0.000	0.000	0.000	0.000	0.000	0.000
167	I	167	TYR	0	0.007	-0.009	31.122	0.001	0.001	0.000	0.000	0.000	0.000
168	I	168	ILE	0	-0.007	0.013	29.933	0.000	0.000	0.000	0.000	0.000	0.000
169	I	169	ILE	0	-0.004	0.003	26.862	0.001	0.001	0.000	0.000	0.000	0.000
170	I	170	ALA	0	0.027	0.001	27.878	-0.005	-0.005	0.000	0.000	0.000	0.000
171	I	171	GLY	0	0.031	0.019	26.636	0.003	0.003	0.000	0.000	0.000	0.000
172	I	172	HIS	1	0.812	0.887	27.697	0.067	0.067	0.000	0.000	0.000	0.000
173	I	173	LYS	1	0.854	0.899	28.887	0.090	0.090	0.000	0.000	0.000	0.000
174	I	174	ASP	-1	-0.787	-0.907	30.604	-0.080	-0.080	0.000	0.000	0.000	0.000
175	I	175	GLY	0	-0.009	0.011	28.189	0.001	0.001	0.000	0.000	0.000	0.000
176	I	176	LYS	1	0.846	0.917	28.734	0.063	0.063	0.000	0.000	0.000	0.000
177	I	177	ILE	0	0.008	-0.005	25.581	-0.005	-0.005	0.000	0.000	0.000	0.000
178	I	178	SER	0	0.020	0.013	29.752	0.003	0.003	0.000	0.000	0.000	0.000
179	I	179	LYS	1	0.849	0.941	31.041	0.017	0.017	0.000	0.000	0.000	0.000
180	I	180	TYR	0	0.006	0.001	33.090	0.000	0.000	0.000	0.000	0.000	0.000
181	I	181	ASP	-1	-0.796	-0.908	34.586	-0.010	-0.010	0.000	0.000	0.000	0.000
182	I	182	VAL	0	-0.024	-0.001	33.719	-0.001	-0.001	0.000	0.000	0.000	0.000
183	I	183	SER	0	-0.079	-0.052	36.953	0.001	0.001	0.000	0.000	0.000	0.000
184	I	184	ASN	0	-0.059	-0.025	39.819	0.002	0.002	0.000	0.000	0.000	0.000
185	I	185	ASN	0	0.010	-0.009	41.808	-0.002	-0.002	0.000	0.000	0.000	0.000
186	I	186	TYR	0	0.004	-0.009	35.455	-0.002	-0.002	0.000	0.000	0.000	0.000
187	I	187	GLU	-1	-0.893	-0.924	38.731	-0.028	-0.028	0.000	0.000	0.000	0.000
188	I	188	TYR	0	-0.023	-0.026	36.965	0.001	0.001	0.000	0.000	0.000	0.000
189	I	189	VAL	0	-0.094	-0.046	36.240	0.003	0.003	0.000	0.000	0.000	0.000
190	I	190	ASP	-1	-0.857	-0.929	35.644	-0.030	-0.030	0.000	0.000	0.000	0.000
191	I	191	SER	0	-0.070	-0.046	33.770	-0.003	-0.003	0.000	0.000	0.000	0.000
192	I	192	ILE	0	-0.001	0.018	28.816	0.002	0.002	0.000	0.000	0.000	0.000
193	I	193	ASP	-1	-0.852	-0.913	31.734	-0.066	-0.066	0.000	0.000	0.000	0.000
194	I	194	LEU	0	-0.046	-0.021	24.898	0.003	0.003	0.000	0.000	0.000	0.000
195	I	195	HIS	0	-0.030	0.000	22.145	-0.001	-0.001	0.000	0.000	0.000	0.000
196	I	196	GLU	-1	-0.925	-0.966	27.416	-0.103	-0.103	0.000	0.000	0.000	0.000
197	I	197	LYS	1	0.859	0.922	26.329	0.150	0.150	0.000	0.000	0.000	0.000
198	I	198	SER	0	0.047	0.027	26.449	0.005	0.005	0.000	0.000	0.000	0.000
199	I	199	ILE	0	-0.047	0.012	23.322	-0.014	-0.014	0.000	0.000	0.000	0.000
200	I	200	SER	0	-0.093	-0.043	19.477	0.003	0.003	0.000	0.000	0.000	0.000
201	I	201	ASP	-1	-0.778	-0.873	17.093	-0.194	-0.194	0.000	0.000	0.000	0.000
202	I	202	MET	0	-0.048	-0.018	20.299	0.008	0.008	0.000	0.000	0.000	0.000
203	I	203	GLN	0	-0.066	-0.023	15.012	0.030	0.030	0.000	0.000	0.000	0.000
204	I	204	PHE	0	0.037	0.017	19.038	0.003	0.003	0.000	0.000	0.000	0.000
205	I	205	SER	0	-0.017	-0.015	18.278	-0.001	-0.001	0.000	0.000	0.000	0.000
206	I	206	PRO	0	0.040	0.000	16.786	-0.004	-0.004	0.000	0.000	0.000	0.000
207	I	207	ASP	-1	-0.838	-0.870	19.432	0.047	0.047	0.000	0.000	0.000	0.000
208	I	208	LEU	0	-0.044	-0.022	22.026	-0.007	-0.007	0.000	0.000	0.000	0.000
209	I	209	THR	0	-0.052	-0.049	23.864	-0.009	-0.009	0.000	0.000	0.000	0.000
210	I	210	TYR	0	0.051	0.018	18.908	-0.002	-0.002	0.000	0.000	0.000	0.000
211	I	211	PHE	0	0.006	0.003	20.611	0.003	0.003	0.000	0.000	0.000	0.000
212	I	212	ILE	0	-0.020	0.000	15.374	0.003	0.003	0.000	0.000	0.000	0.000
213	I	213	THR	0	0.012	-0.014	19.394	-0.003	-0.003	0.000	0.000	0.000	0.000
214	I	214	SER	0	0.014	0.007	17.527	-0.014	-0.014	0.000	0.000	0.000	0.000
215	I	215	SER	0	0.071	0.027	19.610	0.013	0.013	0.000	0.000	0.000	0.000
216	I	216	ARG	1	0.848	0.906	19.717	0.249	0.249	0.000	0.000	0.000	0.000
217	I	217	ASP	-1	-0.784	-0.885	22.628	-0.150	-0.150	0.000	0.000	0.000	0.000
218	I	218	THR	0	-0.077	-0.038	20.265	0.006	0.006	0.000	0.000	0.000	0.000
219	I	219	ASN	0	0.037	0.033	19.765	-0.009	-0.009	0.000	0.000	0.000	0.000
220	I	220	SER	0	-0.023	-0.032	17.664	-0.009	-0.009	0.000	0.000	0.000	0.000
221	I	221	PHE	0	0.037	0.020	19.566	0.008	0.008	0.000	0.000	0.000	0.000
222	I	222	LEU	0	0.001	0.016	18.262	-0.003	-0.003	0.000	0.000	0.000	0.000
223	I	223	VAL	0	0.007	0.003	21.320	0.005	0.005	0.000	0.000	0.000	0.000
224	I	224	ASP	-1	-0.701	-0.822	24.469	0.002	0.002	0.000	0.000	0.000	0.000
225	I	225	VAL	0	0.003	0.015	25.982	-0.005	-0.005	0.000	0.000	0.000	0.000
226	I	226	SER	0	-0.110	-0.063	28.379	-0.002	-0.002	0.000	0.000	0.000	0.000
227	I	227	THR	0	-0.065	-0.078	30.809	-0.002	-0.002	0.000	0.000	0.000	0.000
228	I	228	LEU	0	-0.016	-0.003	29.405	-0.002	-0.002	0.000	0.000	0.000	0.000
229	I	229	GLN	0	0.002	0.009	29.961	-0.003	-0.003	0.000	0.000	0.000	0.000
230	I	230	VAL	0	0.004	-0.006	25.061	0.001	0.001	0.000	0.000	0.000	0.000
231	I	231	LEU	0	-0.055	-0.029	23.381	0.006	0.006	0.000	0.000	0.000	0.000
232	I	232	LYS	1	0.769	0.876	20.456	0.024	0.024	0.000	0.000	0.000	0.000
233	I	233	LYS	1	0.813	0.894	21.586	0.104	0.104	0.000	0.000	0.000	0.000
234	I	234	TYR	0	-0.036	-0.033	16.586	0.000	0.000	0.000	0.000	0.000	0.000
235	I	235	GLU	-1	-0.838	-0.897	18.735	-0.126	-0.126	0.000	0.000	0.000	0.000
236	I	236	THR	0	-0.031	-0.026	15.712	-0.034	-0.034	0.000	0.000	0.000	0.000
237	I	237	ASP	-1	-0.813	-0.883	17.545	-0.316	-0.316	0.000	0.000	0.000	0.000
238	I	238	CYS	0	-0.062	-0.043	16.674	-0.022	-0.022	0.000	0.000	0.000	0.000
239	I	239	PRO	0	-0.039	-0.012	18.690	0.009	0.009	0.000	0.000	0.000	0.000
240	I	240	LEU	0	0.001	0.002	15.147	-0.042	-0.042	0.000	0.000	0.000	0.000
241	I	241	ASN	0	-0.041	-0.047	16.630	0.058	0.058	0.000	0.000	0.000	0.000
242	I	242	THR	0	-0.025	-0.013	13.059	0.015	0.015	0.000	0.000	0.000	0.000
243	I	243	ALA	0	0.030	0.010	13.567	-0.038	-0.038	0.000	0.000	0.000	0.000
244	I	244	VAL	0	-0.025	0.006	10.538	0.030	0.030	0.000	0.000	0.000	0.000
245	I	245	ILE	0	0.033	0.011	12.804	-0.015	-0.015	0.000	0.000	0.000	0.000
246	I	246	THR	0	-0.046	-0.023	8.816	0.006	0.006	0.000	0.000	0.000	0.000
247	I	247	PRO	0	0.018	0.013	11.859	0.000	0.000	0.000	0.000	0.000	0.000
248	I	248	LEU	0	-0.023	0.001	12.202	0.078	0.078	0.000	0.000	0.000	0.000
249	I	249	LYS	1	0.777	0.878	10.064	-0.503	-0.503	0.000	0.000	0.000	0.000
250	I	250	GLU	-1	-0.761	-0.870	12.892	0.076	0.076	0.000	0.000	0.000	0.000
251	I	251	PHE	0	-0.051	-0.033	8.612	-0.028	-0.028	0.000	0.000	0.000	0.000
252	I	252	ILE	0	-0.001	0.017	11.320	0.013	0.013	0.000	0.000	0.000	0.000
253	I	253	ILE	0	-0.024	-0.001	6.369	-0.063	-0.063	0.000	0.000	0.000	0.000
254	I	254	LEU	0	0.025	0.019	9.861	0.061	0.061	0.000	0.000	0.000	0.000
255	I	255	GLY	0	0.040	0.013	10.712	-0.145	-0.145	0.000	0.000	0.000	0.000
256	I	256	GLY	0	0.062	0.033	12.584	0.082	0.082	0.000	0.000	0.000	0.000
257	I	257	GLY	0	0.001	0.010	15.235	-0.060	-0.060	0.000	0.000	0.000	0.000
258	I	258	GLN	0	0.009	0.016	17.537	0.053	0.053	0.000	0.000	0.000	0.000
259	I	271	GLY	0	-0.007	-0.007	12.524	0.044	0.044	0.000	0.000	0.000	0.000
260	I	272	LYS	1	0.959	0.967	11.580	0.254	0.254	0.000	0.000	0.000	0.000
261	I	273	PHE	0	-0.034	-0.001	12.604	0.074	0.074	0.000	0.000	0.000	0.000
262	I	274	GLU	-1	-0.843	-0.939	9.002	-0.946	-0.946	0.000	0.000	0.000	0.000
263	I	275	ALA	0	-0.015	0.011	5.875	0.200	0.200	0.000	0.000	0.000	0.000
264	I	276	ARG	1	0.845	0.907	7.306	0.272	0.272	0.000	0.000	0.000	0.000
265	I	277	PHE	0	0.023	0.000	3.816	-0.302	-0.024	0.003	-0.081	-0.199	-0.001
266	I	278	TYR	0	0.016	-0.014	8.700	0.019	0.019	0.000	0.000	0.000	0.000
267	I	279	HIS	0	0.004	-0.006	12.018	0.016	0.016	0.000	0.000	0.000	0.000
268	I	280	LYS	1	0.821	0.898	14.052	-0.096	-0.096	0.000	0.000	0.000	0.000
269	I	281	ILE	0	0.018	0.005	16.049	-0.015	-0.015	0.000	0.000	0.000	0.000
270	I	282	PHE	0	-0.015	-0.020	17.619	-0.005	-0.005	0.000	0.000	0.000	0.000
271	I	283	GLU	-1	-0.791	-0.878	17.740	-0.055	-0.055	0.000	0.000	0.000	0.000
272	I	284	GLU	-1	-0.858	-0.884	16.687	-0.058	-0.058	0.000	0.000	0.000	0.000
273	I	285	GLU	-1	-0.823	-0.895	12.124	-0.459	-0.459	0.000	0.000	0.000	0.000
274	I	286	ILE	0	-0.032	-0.023	9.661	0.030	0.030	0.000	0.000	0.000	0.000
275	I	287	GLY	0	-0.007	-0.006	7.922	0.042	0.042	0.000	0.000	0.000	0.000
276	I	288	ARG	1	0.752	0.862	7.392	0.567	0.567	0.000	0.000	0.000	0.000
277	I	289	VAL	0	-0.018	0.002	2.327	-0.572	-0.862	2.587	-0.490	-1.807	-0.005
278	I	290	GLN	0	-0.040	-0.013	5.135	0.393	0.460	-0.001	-0.003	-0.063	0.000
279	I	291	GLY	0	0.015	-0.023	6.481	-0.502	-0.502	0.000	0.000	0.000	0.000
280	I	292	HIS	0	-0.048	0.001	8.871	0.069	0.069	0.000	0.000	0.000	0.000
281	I	293	PHE	0	-0.042	-0.049	11.525	0.028	0.028	0.000	0.000	0.000	0.000
282	I	294	GLY	0	-0.012	-0.004	14.663	0.076	0.076	0.000	0.000	0.000	0.000
283	I	295	PRO	0	-0.027	-0.014	14.447	-0.074	-0.074	0.000	0.000	0.000	0.000
284	I	296	LEU	0	0.013	0.027	9.098	0.009	0.009	0.000	0.000	0.000	0.000
285	I	297	ASN	0	-0.078	-0.059	13.682	0.041	0.041	0.000	0.000	0.000	0.000
286	I	298	THR	0	0.000	0.018	14.234	0.045	0.045	0.000	0.000	0.000	0.000
287	I	299	VAL	0	0.021	0.002	9.109	-0.107	-0.107	0.000	0.000	0.000	0.000
288	I	300	ALA	0	0.019	0.030	10.829	0.066	0.066	0.000	0.000	0.000	0.000
289	I	301	ILE	0	-0.002	-0.016	8.277	-0.023	-0.023	0.000	0.000	0.000	0.000
290	I	302	SER	0	0.016	0.021	10.599	-0.005	-0.005	0.000	0.000	0.000	0.000
291	I	303	PRO	0	0.049	0.025	12.687	0.049	0.049	0.000	0.000	0.000	0.000
292	I	304	GLN	0	-0.017	-0.022	13.557	0.012	0.012	0.000	0.000	0.000	0.000
293	I	305	GLY	0	-0.006	0.000	10.881	0.043	0.043	0.000	0.000	0.000	0.000
294	I	306	THR	0	-0.047	-0.033	8.834	0.175	0.175	0.000	0.000	0.000	0.000
295	I	307	SER	0	-0.001	0.003	6.627	0.312	0.312	0.000	0.000	0.000	0.000
296	I	308	TYR	0	0.045	0.017	2.229	-1.192	-0.925	1.323	-0.271	-1.320	-0.002
297	I	309	ALA	0	-0.001	0.012	6.657	-0.102	-0.102	0.000	0.000	0.000	0.000
298	I	310	SER	0	0.011	-0.016	8.064	-0.053	-0.053	0.000	0.000	0.000	0.000
299	I	311	GLY	0	0.025	0.006	9.691	-0.025	-0.025	0.000	0.000	0.000	0.000
300	I	312	GLY	0	0.017	0.006	13.142	0.006	0.006	0.000	0.000	0.000	0.000
301	I	313	GLU	-1	-0.778	-0.906	14.515	-0.223	-0.223	0.000	0.000	0.000	0.000
302	I	314	ASP	-1	-0.809	-0.908	13.972	-0.611	-0.611	0.000	0.000	0.000	0.000
303	I	315	GLY	0	0.015	0.021	17.342	0.014	0.014	0.000	0.000	0.000	0.000
304	I	316	PHE	0	-0.003	-0.013	13.288	0.006	0.006	0.000	0.000	0.000	0.000
305	I	317	ILE	0	0.052	0.025	11.110	-0.014	-0.014	0.000	0.000	0.000	0.000
306	I	318	ARG	1	0.854	0.960	6.014	1.940	1.940	0.000	0.000	0.000	0.000
307	I	319	LEU	0	0.018	0.014	7.729	-0.003	-0.003	0.000	0.000	0.000	0.000
308	I	320	HIS	0	-0.008	-0.007	2.848	-3.139	-1.674	0.783	-0.645	-1.603	-0.003
309	I	321	HIS	0	0.036	0.018	3.594	0.402	0.909	0.013	-0.113	-0.406	0.000
310	I	322	PHE	0	-0.017	-0.004	2.434	-4.560	-1.226	3.279	-2.542	-4.072	-0.020
311	I	323	GLU	-1	-0.771	-0.879	2.248	-3.628	-1.769	4.415	-2.549	-3.725	-0.029
312	I	324	LYS	1	0.875	0.902	4.487	-0.777	-0.706	-0.001	-0.015	-0.055	0.000
313	I	325	SER	0	0.005	0.000	5.400	0.023	0.023	0.000	0.000	0.000	0.000
314	I	326	TYR	0	0.030	0.023	5.354	-0.330	-0.156	-0.001	-0.018	-0.155	0.000
315	I	327	PHE	0	0.033	0.002	7.311	-0.280	-0.280	0.000	0.000	0.000	0.000
316	I	328	ASP	-1	-0.849	-0.897	10.045	0.491	0.491	0.000	0.000	0.000	0.000
317	I	329	PHE	0	-0.043	-0.002	10.814	-0.103	-0.103	0.000	0.000	0.000	0.000
318	I	330	LYS	1	0.822	0.894	12.568	-0.325	-0.325	0.000	0.000	0.000	0.000
319	I	331	TYR	0	0.005	-0.033	14.961	-0.002	-0.002	0.000	0.000	0.000	0.000
320	I	332	ASP	-1	-0.839	-0.913	18.270	0.146	0.146	0.000	0.000	0.000	0.000
321	I	333	VAL	0	0.000	-0.012	21.683	0.005	0.005	0.000	0.000	0.000	0.000
322	I	334	GLU	-1	-0.791	-0.882	16.950	0.168	0.168	0.000	0.000	0.000	0.000
323	I	335	LYS	1	0.839	0.911	17.933	-0.189	-0.189	0.000	0.000	0.000	0.000
324	I	336	ALA	0	-0.035	-0.013	21.811	-0.002	-0.002	0.000	0.000	0.000	0.000
325	I	337	ALA	0	-0.028	-0.017	23.895	-0.005	-0.005	0.000	0.000	0.000	0.000
326	I	338	GLU	-1	-0.766	-0.868	19.584	0.260	0.260	0.000	0.000	0.000	0.000
327	I	339	ALA	0	-0.037	-0.012	24.263	-0.001	-0.001	0.000	0.000	0.000	0.000
328	I	340	LYS	1	0.900	0.957	26.307	-0.085	-0.085	0.000	0.000	0.000	0.000
329	I	341	GLU	-1	-0.977	-0.974	25.734	0.129	0.129	0.000	0.000	0.000	0.000
330	I	342	HIS	0	-0.057	-0.020	28.563	-0.003	-0.003	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

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