FMO DATABASE

FMODB ID: 3JLQL

Calculation Name: 4NMI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4NMI

Chain ID: A

ChEMBL ID:

UniProt ID: Q2TDY4

Base Structure: X-ray

Registration Date: 2023-09-23

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	280
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4124114.446237
FMO2-HF: Nuclear repulsion	4011745.508702
FMO2-HF: Total energy	-112368.937535
FMO2-MP2: Total energy	-112699.144831

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

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

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

Summations of interaction energy for fragment #1(A:2:GLU)

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.
-52.45	-47.755	1.431	-2.222	-3.904	0.017

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.968 / q_NPA : -0.999

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	4	LEU	0	-0.034	-0.028	2.466	-3.372	0.809	1.429	-2.118	-3.492	0.017
4	A	5	TYR	0	-0.100	-0.056	4.252	-4.213	-3.979	0.001	-0.027	-0.208	0.000
5	A	6	PRO	0	0.038	0.040	6.927	-3.196	-3.196	0.000	0.000	0.000	0.000
6	A	7	SER	0	-0.035	-0.068	9.422	-2.318	-2.318	0.000	0.000	0.000	0.000
7	A	8	ARG	1	0.762	0.864	12.996	-16.697	-16.697	0.000	0.000	0.000	0.000
8	A	9	GLN	0	0.002	0.006	8.422	-0.184	-0.184	0.000	0.000	0.000	0.000
9	A	10	ASN	0	-0.022	-0.008	14.234	-1.280	-1.280	0.000	0.000	0.000	0.000
10	A	11	ASN	0	0.026	-0.001	17.296	0.135	0.135	0.000	0.000	0.000	0.000
11	A	12	GLN	0	-0.032	-0.015	18.345	-1.040	-1.040	0.000	0.000	0.000	0.000
12	A	13	PRO	0	0.068	0.057	17.739	1.072	1.072	0.000	0.000	0.000	0.000
13	A	14	LYS	1	0.915	0.962	13.181	-22.315	-22.315	0.000	0.000	0.000	0.000
14	A	15	ILE	0	0.061	0.045	16.208	0.761	0.761	0.000	0.000	0.000	0.000
15	A	16	LEU	0	-0.068	-0.037	9.890	0.689	0.689	0.000	0.000	0.000	0.000
16	A	17	LYS	1	0.935	0.958	12.639	-20.627	-20.627	0.000	0.000	0.000	0.000
17	A	18	ARG	1	0.790	0.888	11.387	-17.014	-17.014	0.000	0.000	0.000	0.000
18	A	19	LYS	1	0.917	0.951	5.951	-42.671	-42.671	0.000	0.000	0.000	0.000
19	A	20	ASP	-1	-0.765	-0.857	9.377	30.622	30.622	0.000	0.000	0.000	0.000
20	A	21	PRO	0	0.033	0.013	11.612	-1.217	-1.217	0.000	0.000	0.000	0.000
21	A	22	VAL	0	0.011	0.028	15.005	0.466	0.466	0.000	0.000	0.000	0.000
22	A	23	ILE	0	-0.010	0.001	17.834	-0.310	-0.310	0.000	0.000	0.000	0.000
23	A	24	TYR	0	-0.080	-0.067	13.158	0.863	0.863	0.000	0.000	0.000	0.000
24	A	25	THR	0	-0.071	-0.055	18.634	0.157	0.157	0.000	0.000	0.000	0.000
25	A	26	ASP	-1	-0.940	-0.973	21.566	13.550	13.550	0.000	0.000	0.000	0.000
26	A	27	ARG	1	0.831	0.888	23.209	-12.126	-12.126	0.000	0.000	0.000	0.000
27	A	28	SER	0	-0.061	-0.023	25.910	-0.470	-0.470	0.000	0.000	0.000	0.000
28	A	29	LYS	1	0.931	0.961	24.253	-12.286	-12.286	0.000	0.000	0.000	0.000
29	A	30	ASP	-1	-0.736	-0.855	27.858	10.870	10.870	0.000	0.000	0.000	0.000
30	A	31	ASN	0	-0.031	-0.018	29.693	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	32	GLN	0	-0.048	-0.036	28.045	-0.241	-0.241	0.000	0.000	0.000	0.000
32	A	33	ALA	0	-0.031	0.006	28.851	0.085	0.085	0.000	0.000	0.000	0.000
33	A	34	PRO	0	0.002	0.004	29.370	-0.262	-0.262	0.000	0.000	0.000	0.000
34	A	35	ILE	0	-0.017	-0.006	27.829	-0.201	-0.201	0.000	0.000	0.000	0.000
35	A	36	THR	0	0.047	0.010	32.072	0.185	0.185	0.000	0.000	0.000	0.000
36	A	37	LYS	1	0.927	0.953	31.081	-9.544	-9.544	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.907	-0.959	30.722	9.169	9.169	0.000	0.000	0.000	0.000
38	A	39	GLN	0	0.021	0.008	30.900	0.159	0.159	0.000	0.000	0.000	0.000
39	A	40	LEU	0	0.021	0.011	26.333	0.361	0.361	0.000	0.000	0.000	0.000
40	A	41	ASP	-1	-0.767	-0.873	26.409	11.052	11.052	0.000	0.000	0.000	0.000
41	A	42	SER	0	-0.060	-0.024	27.205	0.374	0.374	0.000	0.000	0.000	0.000
42	A	43	TYR	0	0.006	0.001	20.207	0.151	0.151	0.000	0.000	0.000	0.000
43	A	44	GLU	-1	-0.868	-0.937	21.907	13.440	13.440	0.000	0.000	0.000	0.000
44	A	45	LYS	1	0.936	0.965	22.597	-10.061	-10.061	0.000	0.000	0.000	0.000
45	A	46	ASN	0	-0.003	-0.009	24.365	0.370	0.370	0.000	0.000	0.000	0.000
46	A	47	GLY	0	0.056	0.052	22.056	0.164	0.164	0.000	0.000	0.000	0.000
47	A	48	PHE	0	-0.018	-0.033	22.809	0.136	0.136	0.000	0.000	0.000	0.000
48	A	49	LEU	0	0.005	0.006	25.581	-0.188	-0.188	0.000	0.000	0.000	0.000
49	A	50	GLN	0	-0.047	-0.021	28.661	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	51	ILE	0	-0.019	-0.016	31.636	-0.125	-0.125	0.000	0.000	0.000	0.000
51	A	52	LYS	1	0.926	0.958	34.208	-7.985	-7.985	0.000	0.000	0.000	0.000
52	A	53	ASN	0	-0.021	-0.017	37.764	-0.053	-0.053	0.000	0.000	0.000	0.000
53	A	54	PHE	0	-0.005	0.008	32.013	0.017	0.017	0.000	0.000	0.000	0.000
54	A	55	PHE	0	-0.033	-0.015	34.288	0.105	0.105	0.000	0.000	0.000	0.000
55	A	56	SER	0	-0.027	-0.055	39.428	-0.019	-0.019	0.000	0.000	0.000	0.000
56	A	57	GLU	-1	-0.942	-0.991	43.012	6.525	6.525	0.000	0.000	0.000	0.000
57	A	58	ASP	-1	-0.838	-0.888	45.477	6.828	6.828	0.000	0.000	0.000	0.000
58	A	59	GLU	-1	-0.694	-0.824	40.623	7.704	7.704	0.000	0.000	0.000	0.000
59	A	60	VAL	0	-0.026	-0.014	40.334	0.145	0.145	0.000	0.000	0.000	0.000
60	A	61	ILE	0	-0.026	-0.013	42.054	0.036	0.036	0.000	0.000	0.000	0.000
61	A	62	ASP	-1	-0.918	-0.949	42.887	6.850	6.850	0.000	0.000	0.000	0.000
62	A	63	MET	0	-0.039	-0.020	35.631	0.096	0.096	0.000	0.000	0.000	0.000
63	A	64	GLN	0	-0.085	-0.050	40.238	-0.028	-0.028	0.000	0.000	0.000	0.000
64	A	65	LYS	1	0.919	0.961	42.148	-6.486	-6.486	0.000	0.000	0.000	0.000
65	A	66	ALA	0	0.087	0.061	40.054	-0.027	-0.027	0.000	0.000	0.000	0.000
66	A	67	ILE	0	-0.057	-0.017	36.222	0.072	0.072	0.000	0.000	0.000	0.000
67	A	68	PHE	0	-0.016	-0.006	39.649	0.076	0.076	0.000	0.000	0.000	0.000
68	A	69	GLU	-1	-0.896	-0.947	42.761	6.647	6.647	0.000	0.000	0.000	0.000
69	A	70	LEU	0	-0.017	0.003	35.934	-0.029	-0.029	0.000	0.000	0.000	0.000
70	A	71	GLN	0	-0.048	-0.039	40.035	-0.130	-0.130	0.000	0.000	0.000	0.000
71	A	72	ASP	-1	-0.877	-0.946	40.930	6.444	6.444	0.000	0.000	0.000	0.000
72	A	73	SER	0	-0.012	-0.003	41.974	-0.112	-0.112	0.000	0.000	0.000	0.000
73	A	74	ILE	0	-0.077	-0.045	37.043	0.029	0.029	0.000	0.000	0.000	0.000
74	A	75	LYS	1	0.905	0.967	40.839	-6.267	-6.267	0.000	0.000	0.000	0.000
75	A	76	ASP	-1	-0.902	-0.954	43.063	6.566	6.566	0.000	0.000	0.000	0.000
76	A	77	VAL	0	-0.088	-0.027	37.288	0.052	0.052	0.000	0.000	0.000	0.000
77	A	78	ALA	0	0.029	0.020	38.069	0.067	0.067	0.000	0.000	0.000	0.000
78	A	79	SER	0	-0.008	-0.023	32.813	0.132	0.132	0.000	0.000	0.000	0.000
79	A	80	ASP	-1	-0.847	-0.927	29.341	9.413	9.413	0.000	0.000	0.000	0.000
80	A	81	LYS	1	0.877	0.971	29.593	-8.299	-8.299	0.000	0.000	0.000	0.000
81	A	82	VAL	0	-0.060	-0.030	30.603	0.070	0.070	0.000	0.000	0.000	0.000
82	A	83	ILE	0	-0.015	0.004	29.775	-0.040	-0.040	0.000	0.000	0.000	0.000
83	A	84	ARG	1	0.861	0.913	33.753	-7.706	-7.706	0.000	0.000	0.000	0.000
84	A	85	GLU	-1	-0.861	-0.890	36.874	7.708	7.708	0.000	0.000	0.000	0.000
85	A	86	PRO	0	-0.016	-0.012	37.595	-0.122	-0.122	0.000	0.000	0.000	0.000
86	A	87	GLU	-1	-0.892	-0.944	40.059	7.334	7.334	0.000	0.000	0.000	0.000
87	A	88	SER	0	0.005	-0.013	43.273	-0.112	-0.112	0.000	0.000	0.000	0.000
88	A	89	ASN	0	-0.001	0.000	41.332	0.037	0.037	0.000	0.000	0.000	0.000
89	A	90	ASP	-1	-0.888	-0.932	41.646	7.001	7.001	0.000	0.000	0.000	0.000
90	A	91	ILE	0	-0.046	-0.022	36.799	0.246	0.246	0.000	0.000	0.000	0.000
91	A	92	ARG	1	0.793	0.856	35.621	-8.190	-8.190	0.000	0.000	0.000	0.000
92	A	93	SER	0	-0.022	-0.018	31.372	0.216	0.216	0.000	0.000	0.000	0.000
93	A	94	ILE	0	0.015	0.025	32.604	-0.110	-0.110	0.000	0.000	0.000	0.000
94	A	95	PHE	0	-0.045	-0.019	25.376	0.178	0.178	0.000	0.000	0.000	0.000
95	A	96	HIS	0	-0.019	-0.016	24.984	0.203	0.203	0.000	0.000	0.000	0.000
96	A	97	VAL	0	0.041	0.015	28.171	-0.160	-0.160	0.000	0.000	0.000	0.000
97	A	98	HIS	0	0.010	0.019	24.861	-0.315	-0.315	0.000	0.000	0.000	0.000
98	A	99	GLN	0	-0.013	-0.002	26.482	-0.045	-0.045	0.000	0.000	0.000	0.000
99	A	100	ASP	-1	-0.822	-0.882	29.633	9.266	9.266	0.000	0.000	0.000	0.000
100	A	101	ASP	-1	-0.892	-0.964	32.524	7.675	7.675	0.000	0.000	0.000	0.000
101	A	102	ASN	0	0.039	0.010	34.603	0.299	0.299	0.000	0.000	0.000	0.000
102	A	103	TYR	0	0.031	0.037	36.308	0.116	0.116	0.000	0.000	0.000	0.000
103	A	104	PHE	0	0.010	-0.024	33.008	0.138	0.138	0.000	0.000	0.000	0.000
104	A	105	GLN	0	0.011	0.016	30.942	0.339	0.339	0.000	0.000	0.000	0.000
105	A	106	ASP	-1	-0.934	-0.964	32.176	8.357	8.357	0.000	0.000	0.000	0.000
106	A	107	VAL	0	-0.040	-0.018	32.868	0.134	0.134	0.000	0.000	0.000	0.000
107	A	108	ALA	0	-0.012	-0.016	28.407	0.237	0.237	0.000	0.000	0.000	0.000
108	A	109	ASN	0	-0.039	0.002	29.117	0.654	0.654	0.000	0.000	0.000	0.000
109	A	110	ASP	-1	-0.745	-0.838	30.943	8.498	8.498	0.000	0.000	0.000	0.000
110	A	111	LYS	1	0.869	0.917	31.621	-8.776	-8.776	0.000	0.000	0.000	0.000
111	A	112	ARG	1	0.762	0.849	31.870	-7.965	-7.965	0.000	0.000	0.000	0.000
112	A	113	ILE	0	-0.011	0.000	27.827	0.236	0.236	0.000	0.000	0.000	0.000
113	A	114	LEU	0	-0.025	-0.023	26.709	0.506	0.506	0.000	0.000	0.000	0.000
114	A	115	ASP	-1	-0.833	-0.909	26.994	9.942	9.942	0.000	0.000	0.000	0.000
115	A	116	ILE	0	-0.016	-0.003	26.363	0.302	0.302	0.000	0.000	0.000	0.000
116	A	117	VAL	0	-0.008	-0.009	22.940	0.476	0.476	0.000	0.000	0.000	0.000
117	A	118	ARG	1	0.950	0.985	22.467	-10.383	-10.383	0.000	0.000	0.000	0.000
118	A	119	HIS	0	0.016	0.015	22.883	0.691	0.691	0.000	0.000	0.000	0.000
119	A	120	LEU	0	0.005	0.020	21.792	0.514	0.514	0.000	0.000	0.000	0.000
120	A	121	LEU	0	0.007	0.018	17.214	0.863	0.863	0.000	0.000	0.000	0.000
121	A	122	GLY	0	0.049	0.040	18.061	0.953	0.953	0.000	0.000	0.000	0.000
122	A	123	SER	0	-0.133	-0.073	18.284	0.797	0.797	0.000	0.000	0.000	0.000
123	A	124	ASP	-1	-0.868	-0.918	20.387	11.836	11.836	0.000	0.000	0.000	0.000
124	A	125	VAL	0	-0.026	-0.014	20.070	0.804	0.804	0.000	0.000	0.000	0.000
125	A	126	TYR	0	-0.006	0.004	16.041	-0.090	-0.090	0.000	0.000	0.000	0.000
126	A	127	VAL	0	0.033	0.017	21.026	0.451	0.451	0.000	0.000	0.000	0.000
127	A	128	HIS	0	-0.013	-0.007	16.378	0.153	0.153	0.000	0.000	0.000	0.000
128	A	129	GLN	0	-0.030	-0.034	20.078	-0.401	-0.401	0.000	0.000	0.000	0.000
129	A	130	SER	0	-0.006	-0.033	22.957	-0.171	-0.171	0.000	0.000	0.000	0.000
130	A	131	ARG	1	0.898	0.951	26.438	-10.581	-10.581	0.000	0.000	0.000	0.000
131	A	132	ILE	0	0.049	0.043	29.253	0.040	0.040	0.000	0.000	0.000	0.000
132	A	133	ASN	0	-0.073	-0.042	29.954	0.064	0.064	0.000	0.000	0.000	0.000
133	A	134	TYR	0	0.028	-0.019	33.985	-0.054	-0.054	0.000	0.000	0.000	0.000
134	A	135	LYS	1	0.881	0.934	32.124	-9.248	-9.248	0.000	0.000	0.000	0.000
135	A	136	PRO	0	0.069	0.028	38.622	-0.060	-0.060	0.000	0.000	0.000	0.000
136	A	137	GLY	0	0.042	0.033	41.799	0.114	0.114	0.000	0.000	0.000	0.000
137	A	138	PHE	0	-0.054	-0.041	43.586	-0.075	-0.075	0.000	0.000	0.000	0.000
138	A	139	LYS	1	0.958	1.009	40.061	-7.105	-7.105	0.000	0.000	0.000	0.000
139	A	140	GLY	0	-0.022	-0.020	36.552	0.118	0.118	0.000	0.000	0.000	0.000
140	A	141	LYS	1	0.951	0.955	34.617	-8.675	-8.675	0.000	0.000	0.000	0.000
141	A	142	GLU	-1	-0.925	-0.960	31.650	9.697	9.697	0.000	0.000	0.000	0.000
142	A	143	PHE	0	-0.097	-0.047	28.126	-0.036	-0.036	0.000	0.000	0.000	0.000
143	A	144	ASP	-1	-0.758	-0.870	26.942	10.812	10.812	0.000	0.000	0.000	0.000
144	A	145	TRP	0	-0.036	-0.022	25.036	0.395	0.395	0.000	0.000	0.000	0.000
145	A	146	HIS	0	-0.015	-0.069	21.289	0.319	0.319	0.000	0.000	0.000	0.000
146	A	147	SER	0	0.046	0.000	16.244	-0.267	-0.267	0.000	0.000	0.000	0.000
147	A	148	ASP	-1	-0.842	-0.939	18.182	13.962	13.962	0.000	0.000	0.000	0.000
148	A	149	PHE	0	0.013	-0.006	9.053	0.253	0.253	0.000	0.000	0.000	0.000
149	A	150	GLU	-1	-0.725	-0.817	13.586	19.608	19.608	0.000	0.000	0.000	0.000
150	A	151	THR	0	0.059	0.024	14.305	0.485	0.485	0.000	0.000	0.000	0.000
151	A	152	TRP	0	-0.017	-0.021	14.679	0.468	0.468	0.000	0.000	0.000	0.000
152	A	153	HIS	1	0.764	0.875	6.409	-31.402	-31.402	0.000	0.000	0.000	0.000
153	A	154	VAL	0	0.038	0.000	10.600	1.048	1.048	0.000	0.000	0.000	0.000
154	A	155	GLU	-1	-0.865	-0.949	12.411	15.553	15.553	0.000	0.000	0.000	0.000
155	A	156	ASP	-1	-0.798	-0.873	13.714	15.319	15.319	0.000	0.000	0.000	0.000
156	A	157	GLY	0	0.047	0.035	9.329	-0.230	-0.230	0.000	0.000	0.000	0.000
157	A	158	MET	0	-0.040	-0.021	9.233	0.638	0.638	0.000	0.000	0.000	0.000
158	A	159	PRO	0	-0.019	0.003	6.203	1.382	1.382	0.000	0.000	0.000	0.000
159	A	160	ARG	1	0.888	0.938	4.906	-33.907	-33.907	0.000	0.000	0.000	0.000
160	A	161	MET	0	-0.004	0.024	8.961	-2.261	-2.261	0.000	0.000	0.000	0.000
161	A	162	ARG	1	0.824	0.914	12.264	-19.349	-19.349	0.000	0.000	0.000	0.000
162	A	163	ALA	0	0.050	0.017	14.353	-0.493	-0.493	0.000	0.000	0.000	0.000
163	A	164	ILE	0	-0.012	-0.003	17.187	0.153	0.153	0.000	0.000	0.000	0.000
164	A	165	SER	0	0.006	0.016	20.631	-0.126	-0.126	0.000	0.000	0.000	0.000
165	A	166	VAL	0	0.007	-0.003	23.231	-0.178	-0.178	0.000	0.000	0.000	0.000
166	A	167	SER	0	-0.017	-0.003	26.838	-0.148	-0.148	0.000	0.000	0.000	0.000
167	A	168	ILE	0	0.051	0.016	29.625	-0.116	-0.116	0.000	0.000	0.000	0.000
168	A	169	ALA	0	-0.005	0.008	33.157	-0.060	-0.060	0.000	0.000	0.000	0.000
169	A	170	LEU	0	0.076	0.026	35.783	-0.162	-0.162	0.000	0.000	0.000	0.000
170	A	171	SER	0	-0.020	-0.001	38.615	-0.225	-0.225	0.000	0.000	0.000	0.000
171	A	172	ASP	-1	-0.892	-0.948	39.493	7.263	7.263	0.000	0.000	0.000	0.000
172	A	173	ASN	0	-0.029	-0.006	34.775	0.020	0.020	0.000	0.000	0.000	0.000
173	A	174	TYR	0	0.017	0.000	38.956	-0.089	-0.089	0.000	0.000	0.000	0.000
174	A	175	SER	0	0.018	-0.003	38.586	0.147	0.147	0.000	0.000	0.000	0.000
175	A	176	PHE	0	0.022	-0.004	39.097	0.150	0.150	0.000	0.000	0.000	0.000
176	A	177	ASN	0	-0.027	-0.015	39.799	0.030	0.030	0.000	0.000	0.000	0.000
177	A	178	GLY	0	0.043	0.043	36.495	0.056	0.056	0.000	0.000	0.000	0.000
178	A	179	PRO	0	-0.011	0.016	34.777	0.202	0.202	0.000	0.000	0.000	0.000
179	A	180	LEU	0	-0.021	-0.017	27.211	0.123	0.123	0.000	0.000	0.000	0.000
180	A	181	MET	0	-0.031	-0.011	30.152	-0.256	-0.256	0.000	0.000	0.000	0.000
181	A	182	LEU	0	0.021	0.001	25.075	0.356	0.356	0.000	0.000	0.000	0.000
182	A	183	ILE	0	0.031	0.025	24.497	-0.410	-0.410	0.000	0.000	0.000	0.000
183	A	184	PRO	0	-0.043	0.007	24.498	0.561	0.561	0.000	0.000	0.000	0.000
184	A	185	GLY	0	0.034	0.008	23.022	0.009	0.009	0.000	0.000	0.000	0.000
185	A	186	SER	0	-0.035	-0.037	21.082	0.817	0.817	0.000	0.000	0.000	0.000
186	A	187	HIS	0	0.003	0.025	18.063	0.808	0.808	0.000	0.000	0.000	0.000
187	A	188	ASN	0	-0.031	-0.020	16.289	2.078	2.078	0.000	0.000	0.000	0.000
188	A	189	TYR	0	-0.044	-0.025	15.929	0.803	0.803	0.000	0.000	0.000	0.000
189	A	190	PHE	0	0.013	0.016	11.712	-0.373	-0.373	0.000	0.000	0.000	0.000
190	A	191	VAL	0	0.029	0.006	14.291	0.476	0.476	0.000	0.000	0.000	0.000
191	A	192	SER	0	-0.011	0.010	12.803	-0.131	-0.131	0.000	0.000	0.000	0.000
192	A	193	CYS	0	-0.040	-0.018	15.179	-1.364	-1.364	0.000	0.000	0.000	0.000
193	A	194	VAL	0	0.002	-0.003	17.105	0.943	0.943	0.000	0.000	0.000	0.000
194	A	195	GLY	0	-0.016	-0.004	18.599	-0.326	-0.326	0.000	0.000	0.000	0.000
195	A	211	LEU	0	-0.008	-0.029	20.181	-0.101	-0.101	0.000	0.000	0.000	0.000
196	A	212	GLY	0	-0.004	0.008	18.827	-0.165	-0.165	0.000	0.000	0.000	0.000
197	A	213	VAL	0	-0.025	0.005	19.787	0.049	0.049	0.000	0.000	0.000	0.000
198	A	214	PRO	0	-0.019	-0.024	20.536	0.225	0.225	0.000	0.000	0.000	0.000
199	A	215	ASP	-1	-0.779	-0.861	21.856	13.612	13.612	0.000	0.000	0.000	0.000
200	A	216	GLU	-1	-0.888	-0.976	24.461	10.453	10.453	0.000	0.000	0.000	0.000
201	A	217	GLU	-1	-0.993	-0.986	25.048	12.405	12.405	0.000	0.000	0.000	0.000
202	A	218	SER	0	0.014	-0.032	21.373	0.168	0.168	0.000	0.000	0.000	0.000
203	A	219	LEU	0	-0.019	-0.008	23.276	0.028	0.028	0.000	0.000	0.000	0.000
204	A	220	ARG	1	0.920	0.965	25.254	-10.436	-10.436	0.000	0.000	0.000	0.000
205	A	221	GLU	-1	-0.938	-0.965	22.262	14.075	14.075	0.000	0.000	0.000	0.000
206	A	222	LEU	0	-0.005	-0.012	20.146	-0.086	-0.086	0.000	0.000	0.000	0.000
207	A	223	THR	0	-0.016	-0.015	24.198	-0.279	-0.279	0.000	0.000	0.000	0.000
208	A	224	ARG	1	0.897	0.952	27.759	-10.676	-10.676	0.000	0.000	0.000	0.000
209	A	225	ILE	0	-0.045	-0.021	22.557	-0.304	-0.304	0.000	0.000	0.000	0.000
210	A	226	GLY	0	0.001	0.001	26.428	-0.113	-0.113	0.000	0.000	0.000	0.000
211	A	227	GLY	0	-0.048	-0.010	27.259	-0.294	-0.294	0.000	0.000	0.000	0.000
212	A	228	GLY	0	-0.038	-0.024	30.058	-0.440	-0.440	0.000	0.000	0.000	0.000
213	A	229	ILE	0	0.002	0.003	29.436	0.373	0.373	0.000	0.000	0.000	0.000
214	A	230	SER	0	-0.015	0.001	29.624	-0.343	-0.343	0.000	0.000	0.000	0.000
215	A	231	VAL	0	0.015	-0.006	31.104	0.205	0.205	0.000	0.000	0.000	0.000
216	A	232	PRO	0	-0.007	0.005	31.028	-0.326	-0.326	0.000	0.000	0.000	0.000
217	A	233	THR	0	-0.005	0.005	34.226	-0.117	-0.117	0.000	0.000	0.000	0.000
218	A	234	GLY	0	-0.038	-0.028	37.613	0.024	0.024	0.000	0.000	0.000	0.000
219	A	235	LYS	1	0.956	0.989	39.590	-6.846	-6.846	0.000	0.000	0.000	0.000
220	A	236	ALA	0	0.056	0.036	39.634	0.223	0.223	0.000	0.000	0.000	0.000
221	A	237	GLY	0	0.034	0.010	38.287	-0.148	-0.148	0.000	0.000	0.000	0.000
222	A	238	SER	0	-0.105	-0.049	36.167	0.151	0.151	0.000	0.000	0.000	0.000
223	A	239	VAL	0	0.016	0.006	30.640	0.103	0.103	0.000	0.000	0.000	0.000
224	A	240	THR	0	-0.052	-0.029	28.088	-0.064	-0.064	0.000	0.000	0.000	0.000
225	A	241	LEU	0	0.012	0.013	25.449	0.157	0.157	0.000	0.000	0.000	0.000
226	A	242	PHE	0	-0.021	-0.032	22.310	-0.241	-0.241	0.000	0.000	0.000	0.000
227	A	243	GLU	-1	-0.723	-0.839	16.114	18.117	18.117	0.000	0.000	0.000	0.000
228	A	244	SER	0	-0.049	-0.032	15.243	0.293	0.293	0.000	0.000	0.000	0.000
229	A	245	ASN	0	-0.001	-0.012	14.779	0.223	0.223	0.000	0.000	0.000	0.000
230	A	246	THR	0	-0.044	-0.031	16.882	0.118	0.118	0.000	0.000	0.000	0.000
231	A	247	MET	0	-0.054	0.056	20.539	0.024	0.024	0.000	0.000	0.000	0.000
232	A	248	HIS	1	0.875	0.926	22.089	-13.380	-13.380	0.000	0.000	0.000	0.000
233	A	249	GLY	0	0.086	0.044	25.289	0.307	0.307	0.000	0.000	0.000	0.000
234	A	250	SER	0	-0.071	-0.023	28.059	-0.214	-0.214	0.000	0.000	0.000	0.000
235	A	251	THR	0	0.109	0.054	31.801	0.061	0.061	0.000	0.000	0.000	0.000
236	A	252	SER	0	-0.017	-0.009	34.988	0.037	0.037	0.000	0.000	0.000	0.000
237	A	253	ASN	0	0.054	0.034	37.418	-0.160	-0.160	0.000	0.000	0.000	0.000
238	A	254	ILE	0	0.017	0.005	40.066	-0.080	-0.080	0.000	0.000	0.000	0.000
239	A	255	THR	0	-0.023	-0.025	43.189	-0.234	-0.234	0.000	0.000	0.000	0.000
240	A	256	PRO	0	0.026	0.001	44.572	0.117	0.117	0.000	0.000	0.000	0.000
241	A	257	TYR	0	0.002	0.003	43.750	-0.043	-0.043	0.000	0.000	0.000	0.000
242	A	258	PRO	0	0.016	0.010	41.685	0.169	0.169	0.000	0.000	0.000	0.000
243	A	259	ARG	1	0.761	0.879	35.136	-8.512	-8.512	0.000	0.000	0.000	0.000
244	A	260	ASN	0	0.054	0.026	36.430	0.302	0.302	0.000	0.000	0.000	0.000
245	A	261	ASN	0	0.016	0.011	30.505	-0.087	-0.087	0.000	0.000	0.000	0.000
246	A	262	LEU	0	0.046	0.046	31.333	-0.036	-0.036	0.000	0.000	0.000	0.000
247	A	263	PHE	0	-0.074	-0.029	23.490	-0.010	-0.010	0.000	0.000	0.000	0.000
248	A	264	MET	0	0.018	0.002	26.090	-0.075	-0.075	0.000	0.000	0.000	0.000
249	A	265	VAL	0	0.013	0.031	19.739	0.146	0.146	0.000	0.000	0.000	0.000
250	A	266	TYR	0	-0.006	-0.026	21.794	0.039	0.039	0.000	0.000	0.000	0.000
251	A	267	ASN	0	0.052	0.000	14.017	0.917	0.917	0.000	0.000	0.000	0.000
252	A	268	SER	0	0.045	0.014	15.457	-0.384	-0.384	0.000	0.000	0.000	0.000
253	A	269	VAL	0	-0.029	-0.022	15.864	0.697	0.697	0.000	0.000	0.000	0.000
254	A	270	LYS	1	0.891	0.935	13.378	-16.629	-16.629	0.000	0.000	0.000	0.000
255	A	271	ASN	0	-0.046	-0.029	10.718	3.245	3.245	0.000	0.000	0.000	0.000
256	A	272	ARG	1	0.943	0.992	12.281	-15.279	-15.279	0.000	0.000	0.000	0.000
257	A	273	LEU	0	-0.013	0.003	10.654	1.310	1.310	0.000	0.000	0.000	0.000
258	A	274	VAL	0	-0.047	-0.014	5.829	-0.807	-0.807	0.000	0.000	0.000	0.000
259	A	275	GLU	-1	-0.897	-0.957	8.567	17.136	17.136	0.000	0.000	0.000	0.000
260	A	276	PRO	0	-0.037	-0.016	8.569	2.051	2.051	0.000	0.000	0.000	0.000
261	A	277	PHE	0	0.013	0.005	3.658	0.619	0.899	0.001	-0.077	-0.204	0.000
262	A	278	SER	0	-0.065	-0.020	8.747	0.899	0.899	0.000	0.000	0.000	0.000
263	A	279	GLY	0	-0.034	-0.007	10.871	-0.459	-0.459	0.000	0.000	0.000	0.000
264	A	280	GLY	0	-0.027	-0.005	11.903	-1.118	-1.118	0.000	0.000	0.000	0.000
265	A	281	GLU	-1	-0.932	-0.967	14.176	14.035	14.035	0.000	0.000	0.000	0.000
266	A	282	LYS	1	0.901	0.946	14.709	-15.523	-15.523	0.000	0.000	0.000	0.000
267	A	283	ARG	1	0.861	0.917	16.650	-15.539	-15.539	0.000	0.000	0.000	0.000
268	A	284	PRO	0	0.027	-0.001	19.308	0.120	0.120	0.000	0.000	0.000	0.000
269	A	285	GLU	-1	-0.685	-0.842	20.643	13.146	13.146	0.000	0.000	0.000	0.000
270	A	286	TYR	0	-0.073	-0.083	22.127	0.052	0.052	0.000	0.000	0.000	0.000
271	A	287	ILE	0	-0.053	-0.010	20.012	-0.164	-0.164	0.000	0.000	0.000	0.000
272	A	288	ALA	0	0.007	0.007	16.990	0.416	0.416	0.000	0.000	0.000	0.000
273	A	289	VAL	0	-0.023	0.010	18.879	0.158	0.158	0.000	0.000	0.000	0.000
274	A	290	ARG	1	0.801	0.881	12.365	-16.599	-16.599	0.000	0.000	0.000	0.000
275	A	291	GLU	-1	-0.912	-0.951	17.794	11.291	11.291	0.000	0.000	0.000	0.000
276	A	292	LYS	1	0.813	0.893	14.999	-15.093	-15.093	0.000	0.000	0.000	0.000
277	A	293	GLN	0	0.006	-0.005	20.459	-0.569	-0.569	0.000	0.000	0.000	0.000
278	A	294	PRO	0	0.019	0.030	23.947	0.157	0.157	0.000	0.000	0.000	0.000
279	A	295	VAL	0	-0.019	-0.013	26.373	-0.097	-0.097	0.000	0.000	0.000	0.000
280	A	296	TYR	0	0.003	0.011	28.373	-0.268	-0.268	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

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