FMO DATABASE

FMODB ID: 722YK

Calculation Name: 4NCI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4NCI

Chain ID: A

ChEMBL ID:

UniProt ID: P58301

Base Structure: X-ray

Registration Date: 2023-06-21

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	311
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4707389.12008
FMO2-HF: Nuclear repulsion	4584590.906458
FMO2-HF: Total energy	-122798.213622
FMO2-MP2: Total energy	-123163.241318

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

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

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

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

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-30.592	-23.768	34.057	-13.891	-26.988	-0.057

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.029 / q_NPA : -0.011

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

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

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

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

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	LEU	0	-0.018	-0.017	2.458	-0.723	1.523	1.051	-1.055	-2.242	0.002
4	A	4	GLU	-1	-0.825	-0.889	5.154	-0.902	-0.851	-0.001	-0.005	-0.045	0.000
5	A	5	ARG	1	0.845	0.893	8.273	0.736	0.736	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.007	0.013	8.404	-0.025	-0.025	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.004	0.002	10.127	0.025	0.025	0.000	0.000	0.000	0.000
8	A	8	VAL	0	-0.029	-0.019	12.795	0.035	0.035	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.864	0.906	15.285	0.153	0.153	0.000	0.000	0.000	0.000
10	A	10	ASN	0	-0.027	-0.024	18.955	0.016	0.016	0.000	0.000	0.000	0.000
11	A	11	PHE	0	-0.031	-0.005	14.556	0.020	0.020	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.749	0.841	16.855	-0.088	-0.088	0.000	0.000	0.000	0.000
13	A	13	SER	0	0.048	0.020	20.596	0.005	0.005	0.000	0.000	0.000	0.000
14	A	14	HIS	0	0.016	0.036	16.396	-0.027	-0.027	0.000	0.000	0.000	0.000
15	A	15	SER	0	0.014	0.000	19.926	0.005	0.005	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.836	-0.918	20.085	-0.149	-0.149	0.000	0.000	0.000	0.000
17	A	17	THR	0	0.016	0.008	15.354	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.027	-0.025	14.611	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.016	0.011	12.110	0.021	0.021	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.828	-0.887	11.654	-0.702	-0.702	0.000	0.000	0.000	0.000
21	A	21	PHE	0	-0.002	-0.011	8.169	0.099	0.099	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.897	0.939	10.758	0.758	0.758	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.786	-0.873	9.088	-2.467	-2.467	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.035	0.032	10.694	0.257	0.257	0.000	0.000	0.000	0.000
25	A	25	ILE	0	-0.029	-0.012	11.321	-0.145	-0.145	0.000	0.000	0.000	0.000
26	A	26	ASN	0	-0.011	-0.026	10.788	0.130	0.130	0.000	0.000	0.000	0.000
27	A	27	LEU	0	0.014	0.022	13.135	0.055	0.055	0.000	0.000	0.000	0.000
28	A	28	ILE	0	-0.029	-0.024	11.921	0.006	0.006	0.000	0.000	0.000	0.000
29	A	29	ILE	0	0.013	0.016	16.436	0.039	0.039	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.071	0.022	20.021	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	31	GLN	0	0.046	0.033	22.173	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	32	ASN	0	0.052	0.022	22.582	-0.013	-0.013	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.011	0.003	22.289	0.002	0.002	0.000	0.000	0.000	0.000
34	A	34	SER	0	-0.035	-0.019	20.813	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.064	0.042	18.949	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.775	0.876	16.004	0.125	0.125	0.000	0.000	0.000	0.000
37	A	37	SER	0	0.091	0.036	14.565	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.021	-0.013	14.259	0.032	0.032	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.009	0.013	11.297	0.010	0.010	0.000	0.000	0.000	0.000
40	A	40	LEU	0	0.045	0.033	9.866	-0.024	-0.024	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.773	-0.879	9.540	0.227	0.227	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.023	-0.016	10.957	0.034	0.034	0.000	0.000	0.000	0.000
43	A	43	ILE	0	0.018	0.013	5.190	-0.028	-0.028	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.013	0.012	6.387	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.040	-0.022	7.837	0.057	0.057	0.000	0.000	0.000	0.000
46	A	46	GLY	0	-0.003	-0.008	8.160	0.032	0.032	0.000	0.000	0.000	0.000
47	A	47	LEU	0	0.026	0.017	2.434	-0.408	-0.587	2.181	-0.296	-1.707	-0.002
48	A	48	TYR	0	-0.023	-0.047	4.582	-0.082	0.104	-0.001	-0.010	-0.175	0.000
49	A	49	TRP	0	-0.068	-0.010	8.695	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	50	PRO	0	-0.063	-0.037	12.083	0.010	0.010	0.000	0.000	0.000	0.000
51	A	51	LEU	0	0.061	0.019	10.556	0.029	0.029	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.919	0.955	14.530	-0.304	-0.304	0.000	0.000	0.000	0.000
53	A	53	ILE	0	0.045	0.040	12.024	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.864	0.911	16.236	-0.091	-0.091	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.758	-0.868	18.716	0.059	0.059	0.000	0.000	0.000	0.000
56	A	56	ILE	0	0.015	0.040	15.104	-0.019	-0.019	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.919	0.950	18.569	-0.125	-0.125	0.000	0.000	0.000	0.000
58	A	58	LYS	1	0.840	0.914	20.964	-0.071	-0.071	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.824	-0.884	24.730	0.090	0.090	0.000	0.000	0.000	0.000
60	A	67	ARG	1	0.964	0.974	25.537	0.005	0.005	0.000	0.000	0.000	0.000
61	A	68	ASP	-1	-0.808	-0.906	22.311	0.010	0.010	0.000	0.000	0.000	0.000
62	A	69	THR	0	-0.004	0.017	17.079	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	70	TYR	0	-0.053	-0.035	16.571	0.009	0.009	0.000	0.000	0.000	0.000
64	A	71	ILE	0	0.021	0.016	11.124	-0.014	-0.014	0.000	0.000	0.000	0.000
65	A	72	ASP	-1	-0.816	-0.860	11.960	-0.228	-0.228	0.000	0.000	0.000	0.000
66	A	73	LEU	0	0.031	0.024	4.400	-0.090	-0.004	-0.001	-0.006	-0.079	0.000
67	A	74	ILE	0	-0.032	-0.017	8.255	0.112	0.112	0.000	0.000	0.000	0.000
68	A	75	PHE	0	0.018	-0.003	2.818	-1.849	-0.351	0.699	-0.488	-1.709	-0.004
69	A	76	GLU	-1	-0.878	-0.941	4.302	-1.892	-1.583	-0.001	-0.071	-0.237	0.000
70	A	77	LYS	1	0.867	0.917	2.371	-15.958	-13.655	6.868	-3.856	-5.314	-0.008
71	A	78	ASP	-1	-0.800	-0.889	3.441	3.298	3.596	0.026	0.039	-0.363	0.000
72	A	79	GLY	0	0.023	0.018	5.805	-0.169	-0.169	0.000	0.000	0.000	0.000
73	A	80	THR	0	-0.076	-0.029	7.157	-0.142	-0.142	0.000	0.000	0.000	0.000
74	A	81	LYS	1	0.883	0.932	6.789	0.943	0.943	0.000	0.000	0.000	0.000
75	A	82	TYR	0	0.009	-0.018	6.265	0.187	0.187	0.000	0.000	0.000	0.000
76	A	83	ARG	1	0.829	0.884	7.980	0.030	0.030	0.000	0.000	0.000	0.000
77	A	84	ILE	0	-0.022	-0.004	6.338	0.145	0.145	0.000	0.000	0.000	0.000
78	A	85	THR	0	-0.038	-0.032	9.808	-0.058	-0.058	0.000	0.000	0.000	0.000
79	A	86	ARG	1	0.781	0.885	9.134	-0.180	-0.180	0.000	0.000	0.000	0.000
80	A	87	ARG	1	0.886	0.927	14.946	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	88	PHE	0	0.001	0.001	14.284	0.019	0.019	0.000	0.000	0.000	0.000
82	A	89	LEU	0	-0.030	-0.003	20.257	-0.012	-0.012	0.000	0.000	0.000	0.000
83	A	90	LYS	1	0.794	0.874	21.336	-0.029	-0.029	0.000	0.000	0.000	0.000
84	A	91	GLY	0	0.018	-0.003	26.226	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	92	TYR	0	-0.071	-0.030	29.148	0.000	0.000	0.000	0.000	0.000	0.000
86	A	93	SER	0	0.099	0.037	29.934	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	94	SER	0	-0.062	-0.023	25.893	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	95	GLY	0	0.042	0.039	24.656	0.010	0.010	0.000	0.000	0.000	0.000
89	A	96	GLU	-1	-0.807	-0.906	18.450	0.149	0.149	0.000	0.000	0.000	0.000
90	A	97	ILE	0	-0.028	-0.011	19.286	0.006	0.006	0.000	0.000	0.000	0.000
91	A	98	HIS	0	0.005	-0.006	14.660	-0.011	-0.011	0.000	0.000	0.000	0.000
92	A	99	ALA	0	-0.019	-0.019	14.529	0.017	0.017	0.000	0.000	0.000	0.000
93	A	100	MET	0	0.025	0.039	7.191	-0.032	-0.032	0.000	0.000	0.000	0.000
94	A	101	LYS	1	0.846	0.917	11.295	0.031	0.031	0.000	0.000	0.000	0.000
95	A	102	ARG	1	1.008	1.008	10.815	-0.214	-0.214	0.000	0.000	0.000	0.000
96	A	103	LEU	0	-0.023	0.010	12.404	0.004	0.004	0.000	0.000	0.000	0.000
97	A	104	VAL	0	-0.040	-0.032	14.332	0.038	0.038	0.000	0.000	0.000	0.000
98	A	105	GLY	0	0.041	0.020	17.133	0.005	0.005	0.000	0.000	0.000	0.000
99	A	106	ASN	0	-0.008	-0.012	18.220	-0.060	-0.060	0.000	0.000	0.000	0.000
100	A	107	GLU	-1	-0.826	-0.888	19.329	-0.036	-0.036	0.000	0.000	0.000	0.000
101	A	108	TRP	0	0.029	0.008	11.040	0.028	0.028	0.000	0.000	0.000	0.000
102	A	109	LYS	1	0.829	0.906	16.533	0.026	0.026	0.000	0.000	0.000	0.000
103	A	110	HIS	0	0.020	-0.002	15.402	-0.026	-0.026	0.000	0.000	0.000	0.000
104	A	111	VAL	0	0.000	0.004	11.224	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	112	THR	0	-0.014	0.002	13.485	0.036	0.036	0.000	0.000	0.000	0.000
106	A	113	GLU	-1	-0.842	-0.915	16.090	0.187	0.187	0.000	0.000	0.000	0.000
107	A	114	PRO	0	-0.036	-0.019	16.790	0.017	0.017	0.000	0.000	0.000	0.000
108	A	115	SER	0	-0.010	-0.019	16.836	-0.013	-0.013	0.000	0.000	0.000	0.000
109	A	116	SER	0	0.039	0.008	15.196	0.044	0.044	0.000	0.000	0.000	0.000
110	A	117	LYS	1	0.975	0.986	14.799	-0.200	-0.200	0.000	0.000	0.000	0.000
111	A	118	ALA	0	0.034	0.026	15.731	0.057	0.057	0.000	0.000	0.000	0.000
112	A	119	ILE	0	-0.005	-0.002	10.663	0.053	0.053	0.000	0.000	0.000	0.000
113	A	120	SER	0	0.002	0.018	10.976	0.092	0.092	0.000	0.000	0.000	0.000
114	A	121	ALA	0	0.011	-0.005	11.529	0.125	0.125	0.000	0.000	0.000	0.000
115	A	122	PHE	0	-0.013	-0.007	9.302	0.057	0.057	0.000	0.000	0.000	0.000
116	A	123	MET	0	0.025	0.007	3.805	-0.122	0.045	0.001	-0.019	-0.149	0.000
117	A	124	GLU	-1	-0.873	-0.934	8.084	1.648	1.648	0.000	0.000	0.000	0.000
118	A	125	LYS	1	0.868	0.931	10.577	-0.811	-0.811	0.000	0.000	0.000	0.000
119	A	126	LEU	0	-0.061	-0.010	5.467	-0.020	-0.020	0.000	0.000	0.000	0.000
120	A	127	ILE	0	0.023	-0.009	2.313	0.462	-1.581	7.115	-1.133	-3.939	-0.001
121	A	128	PRO	0	0.029	0.045	6.301	-0.275	-0.275	0.000	0.000	0.000	0.000
122	A	129	TYR	0	0.052	0.018	7.579	0.280	0.280	0.000	0.000	0.000	0.000
123	A	130	ASN	0	0.007	-0.007	8.613	0.154	0.154	0.000	0.000	0.000	0.000
124	A	131	ILE	0	0.039	0.032	6.819	-0.148	-0.148	0.000	0.000	0.000	0.000
125	A	132	PHE	0	0.040	0.009	2.610	-2.635	-1.683	2.011	-0.648	-2.315	-0.002
126	A	133	LEU	0	-0.048	-0.034	6.460	-0.433	-0.420	-0.001	-0.001	-0.011	0.000
127	A	134	ASN	0	-0.044	-0.017	9.730	-0.185	-0.185	0.000	0.000	0.000	0.000
128	A	135	ALA	0	0.020	0.026	8.238	-0.206	-0.206	0.000	0.000	0.000	0.000
129	A	136	ILE	0	-0.019	0.022	3.037	-0.883	0.054	0.475	-0.292	-1.120	-0.001
130	A	137	TYR	0	-0.086	-0.061	7.192	-0.425	-0.425	0.000	0.000	0.000	0.000
131	A	138	ILE	0	0.024	0.023	9.379	-0.058	-0.058	0.000	0.000	0.000	0.000
132	A	139	ARG	1	0.840	0.905	12.631	-0.632	-0.632	0.000	0.000	0.000	0.000
133	A	140	GLN	0	-0.025	-0.031	15.060	-0.040	-0.040	0.000	0.000	0.000	0.000
134	A	141	GLY	0	0.008	0.012	18.507	0.025	0.025	0.000	0.000	0.000	0.000
135	A	142	GLN	0	-0.079	-0.035	14.062	0.027	0.027	0.000	0.000	0.000	0.000
136	A	143	ILE	0	0.079	0.020	16.457	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	144	ASP	-1	-0.902	-0.953	20.048	0.005	0.005	0.000	0.000	0.000	0.000
138	A	145	ALA	0	0.019	0.002	22.719	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	146	ILE	0	-0.020	-0.001	18.933	0.002	0.002	0.000	0.000	0.000	0.000
140	A	147	LEU	0	-0.053	-0.031	23.477	-0.012	-0.012	0.000	0.000	0.000	0.000
141	A	148	GLU	-1	-0.912	-0.910	26.274	0.066	0.066	0.000	0.000	0.000	0.000
142	A	149	SER	0	-0.013	-0.043	28.392	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	150	ASP	-1	-0.794	-0.906	28.458	0.063	0.063	0.000	0.000	0.000	0.000
144	A	151	GLU	-1	-0.843	-0.923	28.995	0.093	0.093	0.000	0.000	0.000	0.000
145	A	152	ALA	0	-0.008	0.015	26.513	0.018	0.018	0.000	0.000	0.000	0.000
146	A	153	ARG	1	0.800	0.886	24.036	-0.044	-0.044	0.000	0.000	0.000	0.000
147	A	154	GLU	-1	-0.796	-0.861	24.164	0.194	0.194	0.000	0.000	0.000	0.000
148	A	155	LYS	1	0.892	0.946	22.858	-0.172	-0.172	0.000	0.000	0.000	0.000
149	A	156	VAL	0	0.009	0.014	19.153	0.034	0.034	0.000	0.000	0.000	0.000
150	A	157	VAL	0	0.037	0.002	19.858	0.042	0.042	0.000	0.000	0.000	0.000
151	A	158	ARG	1	0.738	0.856	20.496	-0.182	-0.182	0.000	0.000	0.000	0.000
152	A	159	GLU	-1	-0.891	-0.962	19.375	0.281	0.281	0.000	0.000	0.000	0.000
153	A	160	VAL	0	0.002	0.005	14.762	0.071	0.071	0.000	0.000	0.000	0.000
154	A	161	LEU	0	0.024	0.007	15.834	0.089	0.089	0.000	0.000	0.000	0.000
155	A	162	ASN	0	-0.070	-0.009	18.146	0.022	0.022	0.000	0.000	0.000	0.000
156	A	163	LEU	0	-0.032	-0.029	20.383	-0.047	-0.047	0.000	0.000	0.000	0.000
157	A	164	ASP	-1	-0.744	-0.857	23.289	0.221	0.221	0.000	0.000	0.000	0.000
158	A	165	LYS	1	0.800	0.891	26.787	-0.191	-0.191	0.000	0.000	0.000	0.000
159	A	730	ILE	0	0.061	0.022	38.815	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	731	GLU	-1	-0.749	-0.879	39.461	0.108	0.108	0.000	0.000	0.000	0.000
161	A	732	LYS	1	0.962	0.989	37.339	-0.119	-0.119	0.000	0.000	0.000	0.000
162	A	733	VAL	0	0.023	0.004	34.356	0.005	0.005	0.000	0.000	0.000	0.000
163	A	734	LYS	1	0.846	0.916	34.507	-0.100	-0.100	0.000	0.000	0.000	0.000
164	A	735	LYS	1	1.000	0.994	34.652	-0.087	-0.087	0.000	0.000	0.000	0.000
165	A	736	TYR	0	-0.020	0.000	29.040	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	737	LYS	1	0.861	0.908	30.126	-0.191	-0.191	0.000	0.000	0.000	0.000
167	A	738	ALA	0	-0.021	-0.004	29.851	0.007	0.007	0.000	0.000	0.000	0.000
168	A	739	LEU	0	0.021	0.012	30.664	0.000	0.000	0.000	0.000	0.000	0.000
169	A	740	ALA	0	0.003	0.003	26.815	0.002	0.002	0.000	0.000	0.000	0.000
170	A	741	ARG	1	0.837	0.914	26.098	-0.149	-0.149	0.000	0.000	0.000	0.000
171	A	742	GLU	-1	-0.943	-0.971	26.343	0.099	0.099	0.000	0.000	0.000	0.000
172	A	743	ALA	0	0.007	-0.001	25.865	-0.008	-0.008	0.000	0.000	0.000	0.000
173	A	744	ALA	0	-0.005	0.001	22.208	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	745	LEU	0	-0.011	-0.023	22.132	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	746	SER	0	-0.003	0.013	24.192	-0.022	-0.022	0.000	0.000	0.000	0.000
176	A	747	LYS	1	0.876	0.940	18.794	-0.088	-0.088	0.000	0.000	0.000	0.000
177	A	748	ILE	0	-0.006	-0.002	17.887	-0.016	-0.016	0.000	0.000	0.000	0.000
178	A	749	GLY	0	0.041	0.019	20.473	-0.029	-0.029	0.000	0.000	0.000	0.000
179	A	750	GLU	-1	-0.833	-0.899	21.664	0.053	0.053	0.000	0.000	0.000	0.000
180	A	751	LEU	0	0.004	0.007	15.724	-0.020	-0.020	0.000	0.000	0.000	0.000
181	A	752	ALA	0	0.001	-0.005	18.595	-0.043	-0.043	0.000	0.000	0.000	0.000
182	A	753	SER	0	-0.044	-0.039	20.298	-0.025	-0.025	0.000	0.000	0.000	0.000
183	A	754	GLU	-1	-0.929	-0.961	19.090	-0.095	-0.095	0.000	0.000	0.000	0.000
184	A	755	ILE	0	0.013	0.011	14.815	-0.031	-0.031	0.000	0.000	0.000	0.000
185	A	756	PHE	0	-0.001	-0.010	18.911	-0.017	-0.017	0.000	0.000	0.000	0.000
186	A	757	ALA	0	0.008	0.028	22.233	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	758	GLU	-1	-0.849	-0.912	17.810	-0.417	-0.417	0.000	0.000	0.000	0.000
188	A	759	PHE	0	0.008	-0.014	16.437	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	760	THR	0	-0.080	-0.050	22.141	0.008	0.008	0.000	0.000	0.000	0.000
190	A	761	GLU	-1	-0.839	-0.913	25.159	-0.167	-0.167	0.000	0.000	0.000	0.000
191	A	762	GLY	0	0.025	0.021	26.223	0.007	0.007	0.000	0.000	0.000	0.000
192	A	763	LYS	1	0.773	0.886	27.773	0.096	0.096	0.000	0.000	0.000	0.000
193	A	764	TYR	0	-0.043	-0.059	27.936	0.018	0.018	0.000	0.000	0.000	0.000
194	A	765	SER	0	0.012	0.012	26.857	-0.010	-0.010	0.000	0.000	0.000	0.000
195	A	766	GLU	-1	-0.928	-0.974	26.554	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	767	VAL	0	-0.032	-0.012	23.987	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	768	VAL	0	-0.009	-0.001	26.047	0.010	0.010	0.000	0.000	0.000	0.000
198	A	769	VAL	0	0.015	0.006	23.975	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	770	ARG	1	0.827	0.877	27.311	-0.041	-0.041	0.000	0.000	0.000	0.000
200	A	771	ALA	0	-0.006	-0.001	29.249	0.001	0.001	0.000	0.000	0.000	0.000
201	A	772	GLU	-1	-0.827	-0.892	30.793	0.055	0.055	0.000	0.000	0.000	0.000
202	A	773	GLU	-1	-0.875	-0.922	34.284	0.079	0.079	0.000	0.000	0.000	0.000
203	A	774	ASN	0	-0.079	-0.046	32.330	0.009	0.009	0.000	0.000	0.000	0.000
204	A	775	LYS	1	0.841	0.924	31.228	-0.071	-0.071	0.000	0.000	0.000	0.000
205	A	776	VAL	0	-0.009	-0.015	25.519	0.005	0.005	0.000	0.000	0.000	0.000
206	A	777	ARG	1	0.818	0.900	28.437	-0.066	-0.066	0.000	0.000	0.000	0.000
207	A	778	LEU	0	0.004	0.003	24.688	0.008	0.008	0.000	0.000	0.000	0.000
208	A	779	PHE	0	-0.083	-0.043	28.310	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	780	VAL	0	0.056	0.031	27.643	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	781	VAL	0	-0.010	-0.004	29.968	0.006	0.006	0.000	0.000	0.000	0.000
211	A	782	TRP	0	0.031	0.002	31.969	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	783	GLU	-1	-0.918	-0.966	34.758	-0.036	-0.036	0.000	0.000	0.000	0.000
213	A	784	GLY	0	0.016	0.022	36.130	0.004	0.004	0.000	0.000	0.000	0.000
214	A	785	LYS	1	0.875	0.929	36.866	0.004	0.004	0.000	0.000	0.000	0.000
215	A	786	GLU	-1	-0.735	-0.824	33.100	0.025	0.025	0.000	0.000	0.000	0.000
216	A	787	ARG	1	0.806	0.919	33.651	0.025	0.025	0.000	0.000	0.000	0.000
217	A	788	PRO	0	0.059	0.034	32.472	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	789	LEU	0	0.079	0.032	28.005	-0.009	-0.009	0.000	0.000	0.000	0.000
219	A	790	THR	0	-0.019	-0.018	30.949	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	791	PHE	0	-0.014	-0.020	34.126	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	792	LEU	0	0.017	0.049	28.202	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	793	SER	0	0.012	-0.026	30.917	0.003	0.003	0.000	0.000	0.000	0.000
223	A	794	GLY	0	0.031	0.000	29.893	0.001	0.001	0.000	0.000	0.000	0.000
224	A	795	GLY	0	0.046	0.015	26.678	0.000	0.000	0.000	0.000	0.000	0.000
225	A	796	GLU	-1	-0.707	-0.796	25.593	-0.092	-0.092	0.000	0.000	0.000	0.000
226	A	797	ARG	1	0.847	0.920	25.937	0.034	0.034	0.000	0.000	0.000	0.000
227	A	798	ILE	0	0.073	0.028	21.757	0.008	0.008	0.000	0.000	0.000	0.000
228	A	799	ALA	0	-0.017	-0.001	21.610	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	800	LEU	0	0.014	0.004	21.329	-0.007	-0.007	0.000	0.000	0.000	0.000
230	A	801	GLY	0	0.009	0.004	21.500	0.013	0.013	0.000	0.000	0.000	0.000
231	A	802	LEU	0	0.018	0.006	14.927	0.025	0.025	0.000	0.000	0.000	0.000
232	A	803	ALA	0	0.008	0.008	16.762	-0.013	-0.013	0.000	0.000	0.000	0.000
233	A	804	PHE	0	0.017	-0.006	17.725	0.013	0.013	0.000	0.000	0.000	0.000
234	A	805	GLU	-1	-0.814	-0.919	14.153	0.218	0.218	0.000	0.000	0.000	0.000
235	A	806	LEU	0	-0.009	-0.006	11.954	0.042	0.042	0.000	0.000	0.000	0.000
236	A	807	ALA	0	0.023	0.022	13.231	0.005	0.005	0.000	0.000	0.000	0.000
237	A	808	MET	0	-0.044	-0.020	15.209	0.060	0.060	0.000	0.000	0.000	0.000
238	A	809	SER	0	-0.022	-0.025	8.965	0.046	0.046	0.000	0.000	0.000	0.000
239	A	810	LEU	0	0.021	0.004	10.207	0.120	0.120	0.000	0.000	0.000	0.000
240	A	811	TYR	0	-0.040	-0.019	11.826	0.081	0.081	0.000	0.000	0.000	0.000
241	A	812	LEU	0	-0.078	-0.032	11.576	0.068	0.068	0.000	0.000	0.000	0.000
242	A	813	ALA	0	-0.014	-0.009	7.191	0.219	0.219	0.000	0.000	0.000	0.000
243	A	814	GLY	0	-0.047	-0.006	8.513	0.140	0.140	0.000	0.000	0.000	0.000
244	A	815	GLU	-1	-0.884	-0.921	3.319	-0.471	0.715	0.048	-0.685	-0.548	-0.004
245	A	816	ILE	0	0.005	-0.010	6.288	0.195	0.195	0.000	0.000	0.000	0.000
246	A	817	SER	0	-0.044	-0.032	1.948	-7.039	-8.703	9.164	-4.092	-3.407	-0.032
247	A	818	LEU	0	-0.027	-0.021	2.471	-0.866	-0.634	4.424	-1.257	-3.399	-0.005
248	A	819	LEU	0	0.006	0.004	4.187	1.145	1.391	-0.001	-0.016	-0.229	0.000
249	A	820	ILE	0	-0.035	-0.024	5.388	-0.161	-0.161	0.000	0.000	0.000	0.000
250	A	821	LEU	0	0.017	0.013	9.477	0.135	0.135	0.000	0.000	0.000	0.000
251	A	822	ASP	-1	-0.843	-0.918	13.186	0.013	0.013	0.000	0.000	0.000	0.000
252	A	823	GLU	-1	-0.783	-0.882	15.315	-0.070	-0.070	0.000	0.000	0.000	0.000
253	A	824	PRO	0	-0.024	0.008	16.768	0.024	0.024	0.000	0.000	0.000	0.000
254	A	825	THR	0	-0.028	-0.023	18.941	-0.024	-0.024	0.000	0.000	0.000	0.000
255	A	826	PRO	0	-0.013	0.005	22.622	0.010	0.010	0.000	0.000	0.000	0.000
256	A	827	TYR	0	-0.024	-0.036	24.615	-0.018	-0.018	0.000	0.000	0.000	0.000
257	A	828	LEU	0	-0.016	0.005	27.782	0.004	0.004	0.000	0.000	0.000	0.000
258	A	829	ASP	-1	-0.737	-0.855	28.138	-0.052	-0.052	0.000	0.000	0.000	0.000
259	A	830	GLU	-1	-0.807	-0.901	28.715	-0.098	-0.098	0.000	0.000	0.000	0.000
260	A	831	GLU	-1	-0.881	-0.945	29.748	-0.097	-0.097	0.000	0.000	0.000	0.000
261	A	832	ARG	1	0.738	0.851	26.407	0.067	0.067	0.000	0.000	0.000	0.000
262	A	833	ARG	1	0.795	0.877	25.084	0.140	0.140	0.000	0.000	0.000	0.000
263	A	834	ARG	1	0.823	0.897	25.183	0.089	0.089	0.000	0.000	0.000	0.000
264	A	835	LYS	1	0.856	0.948	24.466	0.168	0.168	0.000	0.000	0.000	0.000
265	A	836	LEU	0	0.028	0.021	18.844	-0.018	-0.018	0.000	0.000	0.000	0.000
266	A	837	ILE	0	0.058	0.021	20.992	-0.038	-0.038	0.000	0.000	0.000	0.000
267	A	838	THR	0	-0.027	-0.020	22.119	-0.025	-0.025	0.000	0.000	0.000	0.000
268	A	839	ILE	0	-0.027	-0.018	18.197	-0.020	-0.020	0.000	0.000	0.000	0.000
269	A	840	MET	0	-0.052	-0.016	17.405	-0.040	-0.040	0.000	0.000	0.000	0.000
270	A	841	GLU	-1	-0.917	-0.964	17.883	-0.378	-0.378	0.000	0.000	0.000	0.000
271	A	842	ARG	1	0.811	0.883	19.667	0.224	0.224	0.000	0.000	0.000	0.000
272	A	843	TYR	0	-0.048	-0.022	17.346	0.012	0.012	0.000	0.000	0.000	0.000
273	A	844	LEU	0	0.028	0.006	13.297	-0.078	-0.078	0.000	0.000	0.000	0.000
274	A	845	LYS	1	0.823	0.913	12.773	0.398	0.398	0.000	0.000	0.000	0.000
275	A	846	LYS	1	0.790	0.901	13.168	0.478	0.478	0.000	0.000	0.000	0.000
276	A	847	ILE	0	-0.056	-0.010	7.534	-0.093	-0.093	0.000	0.000	0.000	0.000
277	A	848	PRO	0	-0.016	-0.004	5.775	0.049	0.049	0.000	0.000	0.000	0.000
278	A	849	GLN	0	-0.009	-0.017	5.739	-0.129	-0.129	0.000	0.000	0.000	0.000
279	A	850	VAL	0	0.025	0.014	7.311	-0.090	-0.090	0.000	0.000	0.000	0.000
280	A	851	ILE	0	-0.022	-0.005	7.664	0.133	0.133	0.000	0.000	0.000	0.000
281	A	852	LEU	0	0.017	0.009	10.509	0.134	0.134	0.000	0.000	0.000	0.000
282	A	853	VAL	0	0.005	0.002	12.893	-0.009	-0.009	0.000	0.000	0.000	0.000
283	A	854	SER	0	0.053	0.021	15.532	0.035	0.035	0.000	0.000	0.000	0.000
284	A	855	HIS	0	-0.052	-0.031	19.340	-0.012	-0.012	0.000	0.000	0.000	0.000
285	A	856	ASP	-1	-0.816	-0.881	22.697	-0.161	-0.161	0.000	0.000	0.000	0.000
286	A	857	GLU	-1	-0.741	-0.835	23.314	-0.217	-0.217	0.000	0.000	0.000	0.000
287	A	858	GLU	-1	-0.817	-0.902	25.277	-0.168	-0.168	0.000	0.000	0.000	0.000
288	A	859	LEU	0	-0.003	0.001	20.196	-0.010	-0.010	0.000	0.000	0.000	0.000
289	A	860	LYS	1	0.782	0.865	21.590	0.195	0.195	0.000	0.000	0.000	0.000
290	A	861	ASP	-1	-0.880	-0.943	21.579	-0.309	-0.309	0.000	0.000	0.000	0.000
291	A	862	ALA	0	0.006	0.014	21.239	-0.017	-0.017	0.000	0.000	0.000	0.000
292	A	863	ALA	0	-0.038	-0.022	17.299	-0.052	-0.052	0.000	0.000	0.000	0.000
293	A	864	ASP	-1	-0.793	-0.886	15.452	-0.745	-0.745	0.000	0.000	0.000	0.000
294	A	865	HIS	0	-0.080	-0.040	13.295	0.056	0.056	0.000	0.000	0.000	0.000
295	A	866	VAL	0	0.037	0.021	16.420	0.002	0.002	0.000	0.000	0.000	0.000
296	A	867	ILE	0	-0.048	-0.015	13.730	0.030	0.030	0.000	0.000	0.000	0.000
297	A	868	ARG	1	0.840	0.896	17.998	0.215	0.215	0.000	0.000	0.000	0.000
298	A	869	ILE	0	-0.030	-0.018	15.236	-0.006	-0.006	0.000	0.000	0.000	0.000
299	A	870	SER	0	-0.037	-0.040	19.913	0.019	0.019	0.000	0.000	0.000	0.000
300	A	871	LEU	0	-0.022	-0.019	22.969	0.002	0.002	0.000	0.000	0.000	0.000
301	A	872	GLU	-1	-0.843	-0.914	25.466	-0.125	-0.125	0.000	0.000	0.000	0.000
302	A	873	ASN	0	-0.017	-0.019	27.521	0.007	0.007	0.000	0.000	0.000	0.000
303	A	874	GLY	0	0.016	0.021	28.706	0.005	0.005	0.000	0.000	0.000	0.000
304	A	875	SER	0	-0.065	-0.025	24.066	0.008	0.008	0.000	0.000	0.000	0.000
305	A	876	SER	0	-0.006	-0.024	19.841	0.004	0.004	0.000	0.000	0.000	0.000
306	A	877	LYS	1	0.770	0.891	21.955	0.153	0.153	0.000	0.000	0.000	0.000
307	A	878	VAL	0	0.008	-0.009	16.984	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	879	GLU	-1	-0.813	-0.888	20.085	-0.175	-0.175	0.000	0.000	0.000	0.000
309	A	880	VAL	0	-0.003	-0.002	18.309	-0.007	-0.007	0.000	0.000	0.000	0.000
310	A	881	VAL	0	-0.009	0.003	20.793	0.029	0.029	0.000	0.000	0.000	0.000
311	A	882	SER	0	-0.021	-0.010	22.550	-0.027	-0.027	0.000	0.000	0.000	0.000

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