FMO DATABASE

FMODB ID: 98ZG2

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4136682.330533
FMO2-HF: Nuclear repulsion	4024310.193809
FMO2-HF: Total energy	-112372.136724
FMO2-MP2: Total energy	-112702.109839

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.
-83.837	-75.829	3.371	-4.647	-6.733	0.044

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 : -0.913 / q_NPA : -0.980

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	-0.064	-0.038	2.181	-3.588	2.179	3.330	-3.602	-5.495	0.035
4	A	5	TYR	0	-0.050	-0.049	3.890	-5.444	-4.951	0.017	-0.138	-0.372	0.001
5	A	6	PRO	0	0.043	0.055	6.268	-4.146	-4.146	0.000	0.000	0.000	0.000
6	A	7	SER	0	-0.030	-0.054	8.885	-2.782	-2.782	0.000	0.000	0.000	0.000
7	A	8	ARG	1	0.753	0.839	12.682	-17.421	-17.421	0.000	0.000	0.000	0.000
8	A	9	GLN	0	-0.014	-0.017	8.437	-0.400	-0.400	0.000	0.000	0.000	0.000
9	A	10	ASN	0	-0.025	-0.008	13.610	-1.584	-1.584	0.000	0.000	0.000	0.000
10	A	11	ASN	0	0.054	0.037	16.596	0.338	0.338	0.000	0.000	0.000	0.000
11	A	12	GLN	0	-0.021	-0.008	17.727	-1.141	-1.141	0.000	0.000	0.000	0.000
12	A	13	PRO	0	0.036	0.032	17.113	1.225	1.225	0.000	0.000	0.000	0.000
13	A	14	LYS	1	0.876	0.937	12.240	-23.081	-23.081	0.000	0.000	0.000	0.000
14	A	15	ILE	0	0.053	0.057	14.529	1.282	1.282	0.000	0.000	0.000	0.000
15	A	16	LEU	0	-0.052	-0.031	8.589	0.924	0.924	0.000	0.000	0.000	0.000
16	A	17	LYS	1	0.953	0.972	11.462	-21.245	-21.245	0.000	0.000	0.000	0.000
17	A	18	ARG	1	0.751	0.860	10.023	-17.543	-17.543	0.000	0.000	0.000	0.000
18	A	19	LYS	1	0.856	0.930	3.148	-70.064	-68.594	0.025	-0.831	-0.664	0.008
19	A	20	ASP	-1	-0.744	-0.831	8.878	31.777	31.777	0.000	0.000	0.000	0.000
20	A	21	PRO	0	0.027	0.013	11.209	-1.123	-1.123	0.000	0.000	0.000	0.000
21	A	22	VAL	0	-0.016	0.021	14.826	0.497	0.497	0.000	0.000	0.000	0.000
22	A	23	ILE	0	-0.009	0.001	17.566	-0.357	-0.357	0.000	0.000	0.000	0.000
23	A	24	TYR	0	-0.079	-0.075	12.676	0.872	0.872	0.000	0.000	0.000	0.000
24	A	25	THR	0	-0.042	-0.026	18.382	0.075	0.075	0.000	0.000	0.000	0.000
25	A	26	ASP	-1	-0.854	-0.918	21.823	13.154	13.154	0.000	0.000	0.000	0.000
26	A	27	ARG	1	0.781	0.826	23.228	-12.377	-12.377	0.000	0.000	0.000	0.000
27	A	28	SER	0	-0.061	-0.026	25.723	-0.400	-0.400	0.000	0.000	0.000	0.000
28	A	29	LYS	1	0.868	0.925	24.372	-12.387	-12.387	0.000	0.000	0.000	0.000
29	A	30	ASP	-1	-0.705	-0.827	27.574	11.101	11.101	0.000	0.000	0.000	0.000
30	A	31	ASN	0	-0.043	-0.025	29.341	0.072	0.072	0.000	0.000	0.000	0.000
31	A	32	GLN	0	-0.044	-0.026	28.840	-0.088	-0.088	0.000	0.000	0.000	0.000
32	A	33	ALA	0	0.004	0.020	28.381	0.133	0.133	0.000	0.000	0.000	0.000
33	A	34	PRO	0	-0.031	-0.009	29.113	-0.296	-0.296	0.000	0.000	0.000	0.000
34	A	35	ILE	0	-0.016	-0.016	27.447	-0.170	-0.170	0.000	0.000	0.000	0.000
35	A	36	THR	0	-0.005	-0.032	31.560	0.178	0.178	0.000	0.000	0.000	0.000
36	A	37	LYS	1	0.911	0.950	29.672	-10.120	-10.120	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.830	-0.898	30.186	9.439	9.439	0.000	0.000	0.000	0.000
38	A	39	GLN	0	0.000	0.004	30.687	0.232	0.232	0.000	0.000	0.000	0.000
39	A	40	LEU	0	0.035	0.021	25.890	0.404	0.404	0.000	0.000	0.000	0.000
40	A	41	ASP	-1	-0.765	-0.876	25.975	11.302	11.302	0.000	0.000	0.000	0.000
41	A	42	SER	0	-0.054	-0.019	26.904	0.389	0.389	0.000	0.000	0.000	0.000
42	A	43	TYR	0	0.019	0.005	19.668	0.170	0.170	0.000	0.000	0.000	0.000
43	A	44	GLU	-1	-0.866	-0.934	21.779	13.760	13.760	0.000	0.000	0.000	0.000
44	A	45	LYS	1	0.941	0.972	22.190	-10.605	-10.605	0.000	0.000	0.000	0.000
45	A	46	ASN	0	-0.017	-0.023	23.937	0.298	0.298	0.000	0.000	0.000	0.000
46	A	47	GLY	0	0.063	0.052	21.764	0.131	0.131	0.000	0.000	0.000	0.000
47	A	48	PHE	0	-0.028	-0.032	22.558	0.158	0.158	0.000	0.000	0.000	0.000
48	A	49	LEU	0	0.003	0.003	25.421	-0.194	-0.194	0.000	0.000	0.000	0.000
49	A	50	GLN	0	-0.037	-0.015	28.372	-0.082	-0.082	0.000	0.000	0.000	0.000
50	A	51	ILE	0	-0.015	-0.007	31.268	-0.103	-0.103	0.000	0.000	0.000	0.000
51	A	52	LYS	1	0.890	0.943	33.856	-8.388	-8.388	0.000	0.000	0.000	0.000
52	A	53	ASN	0	-0.004	-0.016	37.457	0.062	0.062	0.000	0.000	0.000	0.000
53	A	54	PHE	0	0.013	0.014	31.588	-0.021	-0.021	0.000	0.000	0.000	0.000
54	A	55	PHE	0	-0.016	-0.002	34.386	0.097	0.097	0.000	0.000	0.000	0.000
55	A	56	SER	0	-0.019	-0.031	39.496	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	57	GLU	-1	-0.938	-0.989	43.166	6.631	6.631	0.000	0.000	0.000	0.000
57	A	58	ASP	-1	-0.829	-0.890	45.479	6.882	6.882	0.000	0.000	0.000	0.000
58	A	59	GLU	-1	-0.711	-0.816	40.591	7.839	7.839	0.000	0.000	0.000	0.000
59	A	60	VAL	0	-0.043	-0.013	40.189	0.155	0.155	0.000	0.000	0.000	0.000
60	A	61	ILE	0	0.005	0.004	41.925	0.053	0.053	0.000	0.000	0.000	0.000
61	A	62	ASP	-1	-0.815	-0.903	43.548	6.789	6.789	0.000	0.000	0.000	0.000
62	A	63	MET	0	-0.016	0.006	35.177	0.123	0.123	0.000	0.000	0.000	0.000
63	A	64	GLN	0	-0.101	-0.073	40.496	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	65	LYS	1	0.817	0.902	42.207	-6.686	-6.686	0.000	0.000	0.000	0.000
65	A	66	ALA	0	0.053	0.042	40.285	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	67	ILE	0	-0.035	-0.011	36.500	0.104	0.104	0.000	0.000	0.000	0.000
67	A	68	PHE	0	-0.013	-0.008	39.926	0.094	0.094	0.000	0.000	0.000	0.000
68	A	69	GLU	-1	-0.890	-0.945	43.093	6.712	6.712	0.000	0.000	0.000	0.000
69	A	70	LEU	0	0.002	0.015	36.530	-0.050	-0.050	0.000	0.000	0.000	0.000
70	A	71	GLN	0	-0.052	-0.030	40.367	-0.107	-0.107	0.000	0.000	0.000	0.000
71	A	72	ASP	-1	-0.811	-0.897	41.453	6.512	6.512	0.000	0.000	0.000	0.000
72	A	73	SER	0	-0.018	-0.025	42.384	-0.106	-0.106	0.000	0.000	0.000	0.000
73	A	74	ILE	0	-0.041	-0.018	37.369	0.046	0.046	0.000	0.000	0.000	0.000
74	A	75	LYS	1	0.832	0.911	41.291	-6.372	-6.372	0.000	0.000	0.000	0.000
75	A	76	ASP	-1	-0.896	-0.945	43.336	6.704	6.704	0.000	0.000	0.000	0.000
76	A	77	VAL	0	-0.067	-0.023	37.750	0.032	0.032	0.000	0.000	0.000	0.000
77	A	78	ALA	0	0.010	0.015	38.421	0.120	0.120	0.000	0.000	0.000	0.000
78	A	79	SER	0	-0.004	-0.023	33.337	0.085	0.085	0.000	0.000	0.000	0.000
79	A	80	ASP	-1	-0.861	-0.924	29.650	9.561	9.561	0.000	0.000	0.000	0.000
80	A	81	LYS	1	0.850	0.930	30.043	-8.649	-8.649	0.000	0.000	0.000	0.000
81	A	82	VAL	0	-0.021	-0.012	31.031	0.079	0.079	0.000	0.000	0.000	0.000
82	A	83	ILE	0	0.002	0.010	29.990	-0.085	-0.085	0.000	0.000	0.000	0.000
83	A	84	ARG	1	0.819	0.876	34.011	-7.829	-7.829	0.000	0.000	0.000	0.000
84	A	85	GLU	-1	-0.799	-0.862	37.189	8.020	8.020	0.000	0.000	0.000	0.000
85	A	86	PRO	0	-0.021	-0.009	38.129	-0.145	-0.145	0.000	0.000	0.000	0.000
86	A	87	GLU	-1	-0.876	-0.947	40.597	7.484	7.484	0.000	0.000	0.000	0.000
87	A	88	SER	0	-0.047	-0.058	43.381	-0.123	-0.123	0.000	0.000	0.000	0.000
88	A	89	ASN	0	0.003	0.005	41.723	0.043	0.043	0.000	0.000	0.000	0.000
89	A	90	ASP	-1	-0.825	-0.865	41.991	7.143	7.143	0.000	0.000	0.000	0.000
90	A	91	ILE	0	-0.013	0.000	37.336	0.246	0.246	0.000	0.000	0.000	0.000
91	A	92	ARG	1	0.775	0.843	35.986	-8.459	-8.459	0.000	0.000	0.000	0.000
92	A	93	SER	0	-0.071	-0.045	31.745	0.341	0.341	0.000	0.000	0.000	0.000
93	A	94	ILE	0	0.036	0.039	32.980	-0.104	-0.104	0.000	0.000	0.000	0.000
94	A	95	PHE	0	-0.025	-0.012	25.573	0.145	0.145	0.000	0.000	0.000	0.000
95	A	96	HIS	0	-0.002	-0.025	25.134	0.134	0.134	0.000	0.000	0.000	0.000
96	A	97	VAL	0	0.021	0.013	28.286	-0.157	-0.157	0.000	0.000	0.000	0.000
97	A	98	HIS	0	0.023	0.029	25.265	-0.256	-0.256	0.000	0.000	0.000	0.000
98	A	99	GLN	0	-0.032	-0.030	26.372	0.258	0.258	0.000	0.000	0.000	0.000
99	A	100	ASP	-1	-0.832	-0.887	30.315	9.302	9.302	0.000	0.000	0.000	0.000
100	A	101	ASP	-1	-0.830	-0.924	32.708	7.840	7.840	0.000	0.000	0.000	0.000
101	A	102	ASN	0	0.000	0.010	34.561	0.226	0.226	0.000	0.000	0.000	0.000
102	A	103	TYR	0	0.056	0.039	36.423	0.141	0.141	0.000	0.000	0.000	0.000
103	A	104	PHE	0	-0.005	-0.035	33.300	0.142	0.142	0.000	0.000	0.000	0.000
104	A	105	GLN	0	-0.046	-0.009	31.561	0.426	0.426	0.000	0.000	0.000	0.000
105	A	106	ASP	-1	-0.877	-0.930	32.281	8.572	8.572	0.000	0.000	0.000	0.000
106	A	107	VAL	0	-0.019	-0.013	33.232	0.138	0.138	0.000	0.000	0.000	0.000
107	A	108	ALA	0	-0.019	-0.021	28.824	0.233	0.233	0.000	0.000	0.000	0.000
108	A	109	ASN	0	-0.083	-0.040	29.162	0.653	0.653	0.000	0.000	0.000	0.000
109	A	110	ASP	-1	-0.766	-0.851	31.178	8.665	8.665	0.000	0.000	0.000	0.000
110	A	111	LYS	1	0.877	0.900	31.411	-8.969	-8.969	0.000	0.000	0.000	0.000
111	A	112	ARG	1	0.709	0.808	31.466	-8.051	-8.051	0.000	0.000	0.000	0.000
112	A	113	ILE	0	-0.009	0.001	27.312	0.244	0.244	0.000	0.000	0.000	0.000
113	A	114	LEU	0	0.001	-0.008	26.740	0.499	0.499	0.000	0.000	0.000	0.000
114	A	115	ASP	-1	-0.846	-0.900	26.577	10.129	10.129	0.000	0.000	0.000	0.000
115	A	116	ILE	0	-0.012	0.000	25.932	0.306	0.306	0.000	0.000	0.000	0.000
116	A	117	VAL	0	0.002	-0.005	22.558	0.472	0.472	0.000	0.000	0.000	0.000
117	A	118	ARG	1	0.866	0.925	22.064	-10.524	-10.524	0.000	0.000	0.000	0.000
118	A	119	HIS	0	-0.039	-0.009	22.510	0.743	0.743	0.000	0.000	0.000	0.000
119	A	120	LEU	0	0.048	0.029	21.496	0.547	0.547	0.000	0.000	0.000	0.000
120	A	121	LEU	0	0.030	0.022	16.947	0.995	0.995	0.000	0.000	0.000	0.000
121	A	122	GLY	0	0.019	0.040	17.923	0.805	0.805	0.000	0.000	0.000	0.000
122	A	123	SER	0	-0.121	-0.065	18.285	0.790	0.790	0.000	0.000	0.000	0.000
123	A	124	ASP	-1	-0.781	-0.866	20.438	11.829	11.829	0.000	0.000	0.000	0.000
124	A	125	VAL	0	-0.007	-0.006	20.120	0.818	0.818	0.000	0.000	0.000	0.000
125	A	126	TYR	0	-0.019	-0.007	16.384	-0.121	-0.121	0.000	0.000	0.000	0.000
126	A	127	VAL	0	0.051	0.027	21.228	0.465	0.465	0.000	0.000	0.000	0.000
127	A	128	HIS	0	-0.015	-0.001	16.380	0.128	0.128	0.000	0.000	0.000	0.000
128	A	129	GLN	0	0.000	-0.020	20.282	-0.377	-0.377	0.000	0.000	0.000	0.000
129	A	130	SER	0	-0.015	-0.024	23.212	-0.211	-0.211	0.000	0.000	0.000	0.000
130	A	131	ARG	1	0.908	0.944	26.964	-10.656	-10.656	0.000	0.000	0.000	0.000
131	A	132	ILE	0	0.039	0.038	29.464	0.016	0.016	0.000	0.000	0.000	0.000
132	A	133	ASN	0	-0.076	-0.037	30.172	0.217	0.217	0.000	0.000	0.000	0.000
133	A	134	TYR	0	0.060	0.020	34.236	-0.046	-0.046	0.000	0.000	0.000	0.000
134	A	135	LYS	1	0.867	0.927	31.673	-9.547	-9.547	0.000	0.000	0.000	0.000
135	A	136	PRO	0	0.092	0.044	38.603	-0.061	-0.061	0.000	0.000	0.000	0.000
136	A	137	GLY	0	0.019	0.020	41.610	0.142	0.142	0.000	0.000	0.000	0.000
137	A	138	PHE	0	-0.052	-0.035	43.508	-0.055	-0.055	0.000	0.000	0.000	0.000
138	A	139	LYS	1	0.838	0.921	40.548	-7.499	-7.499	0.000	0.000	0.000	0.000
139	A	140	GLY	0	-0.019	-0.013	36.748	0.141	0.141	0.000	0.000	0.000	0.000
140	A	141	LYS	1	0.972	0.966	34.776	-8.833	-8.833	0.000	0.000	0.000	0.000
141	A	142	GLU	-1	-0.924	-0.961	32.751	9.569	9.569	0.000	0.000	0.000	0.000
142	A	143	PHE	0	-0.088	-0.041	28.066	0.034	0.034	0.000	0.000	0.000	0.000
143	A	144	ASP	-1	-0.784	-0.886	27.674	11.760	11.760	0.000	0.000	0.000	0.000
144	A	145	TRP	0	-0.022	-0.013	24.364	0.368	0.368	0.000	0.000	0.000	0.000
145	A	146	HIS	0	0.010	-0.019	21.221	0.266	0.266	0.000	0.000	0.000	0.000
146	A	147	SER	0	-0.008	-0.015	16.145	-0.284	-0.284	0.000	0.000	0.000	0.000
147	A	148	ASP	-1	-0.736	-0.879	18.044	14.667	14.667	0.000	0.000	0.000	0.000
148	A	149	PHE	0	0.023	-0.005	8.861	0.233	0.233	0.000	0.000	0.000	0.000
149	A	150	GLU	-1	-0.760	-0.821	13.433	21.244	21.244	0.000	0.000	0.000	0.000
150	A	151	THR	0	0.061	0.025	14.304	0.477	0.477	0.000	0.000	0.000	0.000
151	A	152	TRP	0	-0.012	-0.012	14.751	0.498	0.498	0.000	0.000	0.000	0.000
152	A	153	HIS	1	0.770	0.888	6.423	-34.894	-34.894	0.000	0.000	0.000	0.000
153	A	154	VAL	0	0.034	0.002	10.866	0.865	0.865	0.000	0.000	0.000	0.000
154	A	155	GLU	-1	-0.777	-0.869	12.693	15.761	15.761	0.000	0.000	0.000	0.000
155	A	156	ASP	-1	-0.811	-0.885	14.064	15.652	15.652	0.000	0.000	0.000	0.000
156	A	157	GLY	0	0.074	0.052	9.883	-0.513	-0.513	0.000	0.000	0.000	0.000
157	A	158	MET	0	-0.047	-0.023	9.631	0.579	0.579	0.000	0.000	0.000	0.000
158	A	159	PRO	0	-0.021	-0.001	6.557	2.064	2.064	0.000	0.000	0.000	0.000
159	A	160	ARG	1	0.850	0.897	5.323	-33.100	-33.100	0.000	0.000	0.000	0.000
160	A	161	MET	0	0.001	0.030	8.769	-2.611	-2.611	0.000	0.000	0.000	0.000
161	A	162	ARG	1	0.834	0.928	12.014	-20.289	-20.289	0.000	0.000	0.000	0.000
162	A	163	ALA	0	0.054	0.017	14.158	-0.592	-0.592	0.000	0.000	0.000	0.000
163	A	164	ILE	0	-0.032	-0.013	17.007	0.182	0.182	0.000	0.000	0.000	0.000
164	A	165	SER	0	0.013	0.020	20.470	-0.181	-0.181	0.000	0.000	0.000	0.000
165	A	166	VAL	0	-0.009	-0.013	22.893	-0.175	-0.175	0.000	0.000	0.000	0.000
166	A	167	SER	0	-0.011	0.003	26.567	-0.224	-0.224	0.000	0.000	0.000	0.000
167	A	168	ILE	0	0.051	0.015	29.478	-0.098	-0.098	0.000	0.000	0.000	0.000
168	A	169	ALA	0	0.004	0.011	33.053	-0.073	-0.073	0.000	0.000	0.000	0.000
169	A	170	LEU	0	0.055	0.021	35.863	-0.173	-0.173	0.000	0.000	0.000	0.000
170	A	171	SER	0	-0.039	-0.026	38.822	-0.283	-0.283	0.000	0.000	0.000	0.000
171	A	172	ASP	-1	-0.771	-0.840	39.513	7.404	7.404	0.000	0.000	0.000	0.000
172	A	173	ASN	0	-0.020	-0.006	34.951	0.064	0.064	0.000	0.000	0.000	0.000
173	A	174	TYR	0	-0.014	-0.027	38.741	-0.016	-0.016	0.000	0.000	0.000	0.000
174	A	175	SER	0	0.008	-0.015	38.546	0.145	0.145	0.000	0.000	0.000	0.000
175	A	176	PHE	0	0.021	0.005	39.364	0.125	0.125	0.000	0.000	0.000	0.000
176	A	177	ASN	0	-0.023	-0.003	40.173	0.021	0.021	0.000	0.000	0.000	0.000
177	A	178	GLY	0	0.023	0.028	36.971	0.033	0.033	0.000	0.000	0.000	0.000
178	A	179	PRO	0	0.007	0.009	34.698	0.192	0.192	0.000	0.000	0.000	0.000
179	A	180	LEU	0	-0.013	-0.006	27.193	0.149	0.149	0.000	0.000	0.000	0.000
180	A	181	MET	0	-0.051	-0.023	29.937	-0.324	-0.324	0.000	0.000	0.000	0.000
181	A	182	LEU	0	0.013	-0.005	24.730	0.384	0.384	0.000	0.000	0.000	0.000
182	A	183	ILE	0	0.044	0.029	23.509	-0.447	-0.447	0.000	0.000	0.000	0.000
183	A	184	PRO	0	-0.039	0.007	23.910	0.570	0.570	0.000	0.000	0.000	0.000
184	A	185	GLY	0	0.009	0.000	22.307	0.050	0.050	0.000	0.000	0.000	0.000
185	A	186	SER	0	-0.010	-0.031	20.003	0.972	0.972	0.000	0.000	0.000	0.000
186	A	187	HIS	0	0.012	0.027	17.625	1.068	1.068	0.000	0.000	0.000	0.000
187	A	188	ASN	0	-0.055	-0.027	15.666	2.013	2.013	0.000	0.000	0.000	0.000
188	A	189	TYR	0	-0.031	-0.022	14.683	1.240	1.240	0.000	0.000	0.000	0.000
189	A	190	PHE	0	0.022	0.032	11.021	-0.531	-0.531	0.000	0.000	0.000	0.000
190	A	191	VAL	0	0.021	-0.004	13.444	-0.172	-0.172	0.000	0.000	0.000	0.000
191	A	192	SER	0	-0.023	-0.022	11.581	0.039	0.039	0.000	0.000	0.000	0.000
192	A	193	CYS	0	-0.022	0.002	14.129	-1.566	-1.566	0.000	0.000	0.000	0.000
193	A	194	VAL	0	-0.006	-0.002	16.549	0.948	0.948	0.000	0.000	0.000	0.000
194	A	195	GLY	0	-0.042	-0.035	18.618	-0.690	-0.690	0.000	0.000	0.000	0.000
195	A	211	LEU	0	0.033	0.011	19.956	0.039	0.039	0.000	0.000	0.000	0.000
196	A	212	GLY	0	-0.030	-0.018	18.795	-0.368	-0.368	0.000	0.000	0.000	0.000
197	A	213	VAL	0	-0.032	0.000	19.828	0.196	0.196	0.000	0.000	0.000	0.000
198	A	214	PRO	0	-0.027	-0.020	19.743	0.430	0.430	0.000	0.000	0.000	0.000
199	A	215	ASP	-1	-0.770	-0.862	20.984	14.372	14.372	0.000	0.000	0.000	0.000
200	A	216	GLU	-1	-0.762	-0.890	23.468	10.750	10.750	0.000	0.000	0.000	0.000
201	A	217	GLU	-1	-0.994	-0.980	23.689	12.545	12.545	0.000	0.000	0.000	0.000
202	A	218	SER	0	-0.006	-0.050	19.951	0.204	0.204	0.000	0.000	0.000	0.000
203	A	219	LEU	0	0.003	0.007	21.768	0.037	0.037	0.000	0.000	0.000	0.000
204	A	220	ARG	1	0.804	0.893	24.185	-10.959	-10.959	0.000	0.000	0.000	0.000
205	A	221	GLU	-1	-0.943	-0.969	20.063	15.217	15.217	0.000	0.000	0.000	0.000
206	A	222	LEU	0	0.003	-0.008	18.782	-0.161	-0.161	0.000	0.000	0.000	0.000
207	A	223	THR	0	-0.018	-0.028	22.866	-0.350	-0.350	0.000	0.000	0.000	0.000
208	A	224	ARG	1	0.893	0.949	26.262	-11.198	-11.198	0.000	0.000	0.000	0.000
209	A	225	ILE	0	-0.049	-0.023	20.664	-0.330	-0.330	0.000	0.000	0.000	0.000
210	A	226	GLY	0	-0.002	0.006	24.764	-0.098	-0.098	0.000	0.000	0.000	0.000
211	A	227	GLY	0	-0.057	-0.022	26.202	-0.366	-0.366	0.000	0.000	0.000	0.000
212	A	228	GLY	0	-0.025	-0.014	29.041	-0.502	-0.502	0.000	0.000	0.000	0.000
213	A	229	ILE	0	-0.004	-0.004	28.262	0.426	0.426	0.000	0.000	0.000	0.000
214	A	230	SER	0	-0.022	-0.002	29.102	-0.378	-0.378	0.000	0.000	0.000	0.000
215	A	231	VAL	0	0.025	-0.001	30.687	0.211	0.211	0.000	0.000	0.000	0.000
216	A	232	PRO	0	0.002	0.015	30.363	-0.340	-0.340	0.000	0.000	0.000	0.000
217	A	233	THR	0	0.019	0.021	33.626	-0.110	-0.110	0.000	0.000	0.000	0.000
218	A	234	GLY	0	-0.050	-0.035	37.165	0.009	0.009	0.000	0.000	0.000	0.000
219	A	235	LYS	1	0.876	0.930	39.340	-7.087	-7.087	0.000	0.000	0.000	0.000
220	A	236	ALA	0	0.032	0.025	39.527	0.233	0.233	0.000	0.000	0.000	0.000
221	A	237	GLY	0	0.064	0.025	38.545	-0.168	-0.168	0.000	0.000	0.000	0.000
222	A	238	SER	0	-0.103	-0.067	35.994	0.117	0.117	0.000	0.000	0.000	0.000
223	A	239	VAL	0	0.008	0.016	30.533	0.114	0.114	0.000	0.000	0.000	0.000
224	A	240	THR	0	-0.050	-0.041	28.197	-0.116	-0.116	0.000	0.000	0.000	0.000
225	A	241	LEU	0	0.019	0.028	25.375	0.201	0.201	0.000	0.000	0.000	0.000
226	A	242	PHE	0	-0.035	-0.039	21.800	-0.305	-0.305	0.000	0.000	0.000	0.000
227	A	243	GLU	-1	-0.699	-0.810	15.829	19.223	19.223	0.000	0.000	0.000	0.000
228	A	244	SER	0	-0.048	-0.040	14.898	0.340	0.340	0.000	0.000	0.000	0.000
229	A	245	ASN	0	0.003	-0.012	14.646	0.398	0.398	0.000	0.000	0.000	0.000
230	A	246	THR	0	-0.068	-0.045	16.741	0.084	0.084	0.000	0.000	0.000	0.000
231	A	247	MET	0	-0.010	0.021	19.325	-0.501	-0.501	0.000	0.000	0.000	0.000
232	A	248	HIS	1	0.806	0.890	21.783	-14.129	-14.129	0.000	0.000	0.000	0.000
233	A	249	GLY	0	0.078	0.043	25.012	0.347	0.347	0.000	0.000	0.000	0.000
234	A	250	SER	0	-0.025	-0.008	27.959	-0.156	-0.156	0.000	0.000	0.000	0.000
235	A	251	THR	0	0.065	0.032	31.718	0.054	0.054	0.000	0.000	0.000	0.000
236	A	252	SER	0	0.031	0.016	35.009	0.062	0.062	0.000	0.000	0.000	0.000
237	A	253	ASN	0	-0.024	0.003	37.416	-0.160	-0.160	0.000	0.000	0.000	0.000
238	A	254	ILE	0	0.013	0.001	40.122	-0.069	-0.069	0.000	0.000	0.000	0.000
239	A	255	THR	0	-0.032	-0.020	43.264	-0.233	-0.233	0.000	0.000	0.000	0.000
240	A	256	PRO	0	0.040	0.011	44.751	0.107	0.107	0.000	0.000	0.000	0.000
241	A	257	TYR	0	0.021	0.005	43.782	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	258	PRO	0	0.014	0.014	41.722	0.163	0.163	0.000	0.000	0.000	0.000
243	A	259	ARG	1	0.774	0.877	35.542	-8.775	-8.775	0.000	0.000	0.000	0.000
244	A	260	ASN	0	0.028	0.014	36.409	0.334	0.334	0.000	0.000	0.000	0.000
245	A	261	ASN	0	-0.021	-0.006	30.850	-0.089	-0.089	0.000	0.000	0.000	0.000
246	A	262	LEU	0	0.075	0.049	31.515	0.028	0.028	0.000	0.000	0.000	0.000
247	A	263	PHE	0	-0.059	-0.027	23.558	-0.022	-0.022	0.000	0.000	0.000	0.000
248	A	264	MET	0	0.008	0.012	26.464	-0.119	-0.119	0.000	0.000	0.000	0.000
249	A	265	VAL	0	-0.002	0.016	19.899	0.199	0.199	0.000	0.000	0.000	0.000
250	A	266	TYR	0	-0.012	-0.023	21.616	0.026	0.026	0.000	0.000	0.000	0.000
251	A	267	ASN	0	0.041	-0.002	14.242	1.023	1.023	0.000	0.000	0.000	0.000
252	A	268	SER	0	0.050	0.013	15.320	-0.413	-0.413	0.000	0.000	0.000	0.000
253	A	269	VAL	0	-0.039	-0.036	16.182	0.647	0.647	0.000	0.000	0.000	0.000
254	A	270	LYS	1	0.846	0.913	13.820	-15.922	-15.922	0.000	0.000	0.000	0.000
255	A	271	ASN	0	-0.023	-0.026	10.663	3.218	3.218	0.000	0.000	0.000	0.000
256	A	272	ARG	1	0.952	0.994	12.601	-15.001	-15.001	0.000	0.000	0.000	0.000
257	A	273	LEU	0	-0.035	0.002	11.276	1.361	1.361	0.000	0.000	0.000	0.000
258	A	274	VAL	0	-0.035	-0.012	6.638	-0.981	-0.981	0.000	0.000	0.000	0.000
259	A	275	GLU	-1	-0.785	-0.880	9.277	17.298	17.298	0.000	0.000	0.000	0.000
260	A	276	PRO	0	-0.037	-0.003	9.207	2.066	2.066	0.000	0.000	0.000	0.000
261	A	277	PHE	0	0.006	-0.004	3.971	0.781	1.059	-0.001	-0.076	-0.202	0.000
262	A	278	SER	0	-0.054	-0.034	9.086	0.916	0.916	0.000	0.000	0.000	0.000
263	A	279	GLY	0	-0.050	-0.018	11.160	-0.473	-0.473	0.000	0.000	0.000	0.000
264	A	280	GLY	0	-0.022	-0.001	12.178	-1.267	-1.267	0.000	0.000	0.000	0.000
265	A	281	GLU	-1	-0.934	-0.975	14.544	14.137	14.137	0.000	0.000	0.000	0.000
266	A	282	LYS	1	0.779	0.856	14.517	-16.727	-16.727	0.000	0.000	0.000	0.000
267	A	283	ARG	1	0.833	0.889	16.934	-16.390	-16.390	0.000	0.000	0.000	0.000
268	A	284	PRO	0	0.019	-0.004	19.448	0.166	0.166	0.000	0.000	0.000	0.000
269	A	285	GLU	-1	-0.729	-0.857	20.802	13.455	13.455	0.000	0.000	0.000	0.000
270	A	286	TYR	0	-0.048	-0.045	22.334	0.180	0.180	0.000	0.000	0.000	0.000
271	A	287	ILE	0	-0.059	-0.023	21.119	-0.187	-0.187	0.000	0.000	0.000	0.000
272	A	288	ALA	0	-0.003	0.006	17.512	0.442	0.442	0.000	0.000	0.000	0.000
273	A	289	VAL	0	0.000	0.020	19.091	0.221	0.221	0.000	0.000	0.000	0.000
274	A	290	ARG	1	0.801	0.886	13.454	-16.192	-16.192	0.000	0.000	0.000	0.000
275	A	291	GLU	-1	-0.831	-0.901	18.105	11.465	11.465	0.000	0.000	0.000	0.000
276	A	292	LYS	1	0.755	0.869	15.029	-15.238	-15.238	0.000	0.000	0.000	0.000
277	A	293	GLN	0	-0.003	-0.015	20.903	-0.563	-0.563	0.000	0.000	0.000	0.000
278	A	294	PRO	0	0.033	0.043	24.466	0.120	0.120	0.000	0.000	0.000	0.000
279	A	295	VAL	0	-0.008	-0.014	26.908	-0.175	-0.175	0.000	0.000	0.000	0.000
280	A	296	TYR	0	-0.029	-0.007	28.785	-0.360	-0.360	0.000	0.000	0.000	0.000

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Graph

Overview

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Manual

Support

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