FMO DATABASE

FMODB ID: MVVRZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4699733.058538
FMO2-HF: Nuclear repulsion	4576935.612329
FMO2-HF: Total energy	-122797.446209
FMO2-MP2: Total energy	-123162.57264

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.
-29.053	-17.914	24.103	-11.146	-24.1	-0.044

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 : -0.019 / q_NPA : 0.000

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

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

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

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

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	LEU	0	-0.010	0.004	2.409	-0.962	1.738	1.188	-1.434	-2.454	0.003
4	A	4	GLU	-1	-0.796	-0.872	5.018	-0.842	-0.769	-0.001	-0.007	-0.065	0.000
5	A	5	ARG	1	0.859	0.903	8.311	0.725	0.725	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.017	0.004	8.372	-0.008	-0.008	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.013	-0.002	10.174	0.047	0.047	0.000	0.000	0.000	0.000
8	A	8	VAL	0	-0.026	-0.016	12.858	0.032	0.032	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.849	0.902	15.265	0.172	0.172	0.000	0.000	0.000	0.000
10	A	10	ASN	0	-0.018	-0.017	18.900	0.016	0.016	0.000	0.000	0.000	0.000
11	A	11	PHE	0	-0.035	-0.006	14.400	0.019	0.019	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.763	0.852	16.493	-0.043	-0.043	0.000	0.000	0.000	0.000
13	A	13	SER	0	0.032	0.022	20.648	0.005	0.005	0.000	0.000	0.000	0.000
14	A	14	HIS	0	0.013	0.039	16.218	-0.024	-0.024	0.000	0.000	0.000	0.000
15	A	15	SER	0	0.026	0.000	19.843	0.006	0.006	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.850	-0.927	19.914	-0.171	-0.171	0.000	0.000	0.000	0.000
17	A	17	THR	0	0.004	0.008	15.077	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.016	-0.017	14.870	-0.009	-0.009	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.011	0.008	11.946	0.017	0.017	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.836	-0.890	11.735	-0.710	-0.710	0.000	0.000	0.000	0.000
21	A	21	PHE	0	-0.015	-0.023	7.960	0.114	0.114	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.897	0.935	10.659	0.701	0.701	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.811	-0.888	8.900	-2.377	-2.377	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.034	0.034	10.578	0.244	0.244	0.000	0.000	0.000	0.000
25	A	25	ILE	0	-0.017	-0.014	11.425	-0.167	-0.167	0.000	0.000	0.000	0.000
26	A	26	ASN	0	-0.028	-0.035	10.648	0.151	0.151	0.000	0.000	0.000	0.000
27	A	27	LEU	0	0.000	0.009	13.339	0.042	0.042	0.000	0.000	0.000	0.000
28	A	28	ILE	0	-0.026	-0.022	11.753	0.010	0.010	0.000	0.000	0.000	0.000
29	A	29	ILE	0	0.013	0.011	16.314	0.038	0.038	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.055	0.015	19.830	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	31	GLN	0	0.066	0.032	21.812	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	32	ASN	0	0.025	0.011	22.296	-0.014	-0.014	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.022	0.009	22.070	0.006	0.006	0.000	0.000	0.000	0.000
34	A	34	SER	0	-0.057	-0.027	20.774	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.052	0.031	18.814	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.837	0.917	15.518	0.150	0.150	0.000	0.000	0.000	0.000
37	A	37	SER	0	0.085	0.038	14.185	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.001	0.000	14.053	0.023	0.023	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.012	0.020	11.304	0.011	0.011	0.000	0.000	0.000	0.000
40	A	40	LEU	0	0.058	0.031	9.583	-0.037	-0.037	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.791	-0.884	9.359	0.142	0.142	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.049	-0.029	10.712	0.029	0.029	0.000	0.000	0.000	0.000
43	A	43	ILE	0	0.016	0.008	5.230	-0.023	-0.023	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.034	0.019	6.446	-0.033	-0.033	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.051	-0.024	7.556	0.056	0.056	0.000	0.000	0.000	0.000
46	A	46	GLY	0	-0.012	-0.013	8.213	0.042	0.042	0.000	0.000	0.000	0.000
47	A	47	LEU	0	0.011	0.008	2.282	0.045	-0.914	3.472	-0.406	-2.108	-0.003
48	A	48	TYR	0	-0.036	-0.050	4.050	-0.010	0.232	0.000	-0.021	-0.221	0.000
49	A	49	TRP	0	-0.058	0.012	8.330	0.006	0.006	0.000	0.000	0.000	0.000
50	A	50	PRO	0	-0.078	-0.046	11.703	0.024	0.024	0.000	0.000	0.000	0.000
51	A	51	LEU	0	0.070	0.022	10.361	0.033	0.033	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.914	0.941	14.253	-0.260	-0.260	0.000	0.000	0.000	0.000
53	A	53	ILE	0	0.062	0.045	12.074	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.853	0.911	16.338	-0.052	-0.052	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.769	-0.883	18.376	0.023	0.023	0.000	0.000	0.000	0.000
56	A	56	ILE	0	0.020	0.040	14.847	-0.018	-0.018	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.933	0.961	18.367	-0.095	-0.095	0.000	0.000	0.000	0.000
58	A	58	LYS	1	0.896	0.946	20.679	-0.055	-0.055	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.867	-0.920	24.374	0.069	0.069	0.000	0.000	0.000	0.000
60	A	67	ARG	1	0.968	0.973	25.222	0.026	0.026	0.000	0.000	0.000	0.000
61	A	68	ASP	-1	-0.830	-0.909	22.272	-0.013	-0.013	0.000	0.000	0.000	0.000
62	A	69	THR	0	-0.018	-0.004	17.104	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	70	TYR	0	-0.057	-0.026	16.348	0.011	0.011	0.000	0.000	0.000	0.000
64	A	71	ILE	0	0.038	0.015	10.928	-0.014	-0.014	0.000	0.000	0.000	0.000
65	A	72	ASP	-1	-0.836	-0.869	12.052	-0.256	-0.256	0.000	0.000	0.000	0.000
66	A	73	LEU	0	0.032	0.015	4.365	-0.104	-0.017	-0.001	-0.007	-0.080	0.000
67	A	74	ILE	0	-0.021	-0.008	8.246	0.121	0.121	0.000	0.000	0.000	0.000
68	A	75	PHE	0	0.010	-0.001	2.649	-2.174	-0.503	0.617	-0.535	-1.753	-0.004
69	A	76	GLU	-1	-0.891	-0.945	4.542	-1.621	-1.290	-0.001	-0.085	-0.245	0.000
70	A	77	LYS	1	0.889	0.912	2.288	-14.870	-12.115	5.130	-3.716	-4.170	-0.011
71	A	78	ASP	-1	-0.804	-0.885	3.560	3.730	4.004	0.014	0.000	-0.287	0.000
72	A	79	GLY	0	0.036	0.028	6.015	-0.277	-0.277	0.000	0.000	0.000	0.000
73	A	80	THR	0	-0.059	-0.027	7.015	-0.074	-0.074	0.000	0.000	0.000	0.000
74	A	81	LYS	1	0.879	0.924	6.938	0.833	0.833	0.000	0.000	0.000	0.000
75	A	82	TYR	0	0.006	-0.011	6.268	0.130	0.130	0.000	0.000	0.000	0.000
76	A	83	ARG	1	0.854	0.902	8.086	0.041	0.041	0.000	0.000	0.000	0.000
77	A	84	ILE	0	-0.030	-0.009	6.344	0.139	0.139	0.000	0.000	0.000	0.000
78	A	85	THR	0	-0.040	-0.035	9.860	-0.053	-0.053	0.000	0.000	0.000	0.000
79	A	86	ARG	1	0.811	0.901	9.030	-0.092	-0.092	0.000	0.000	0.000	0.000
80	A	87	ARG	1	0.895	0.933	14.839	0.023	0.023	0.000	0.000	0.000	0.000
81	A	88	PHE	0	-0.010	-0.002	14.402	0.018	0.018	0.000	0.000	0.000	0.000
82	A	89	LEU	0	-0.005	0.011	20.051	-0.013	-0.013	0.000	0.000	0.000	0.000
83	A	90	LYS	1	0.821	0.893	20.903	0.002	0.002	0.000	0.000	0.000	0.000
84	A	91	GLY	0	0.032	-0.001	26.075	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	92	TYR	0	-0.101	-0.056	28.868	0.000	0.000	0.000	0.000	0.000	0.000
86	A	93	SER	0	0.115	0.034	29.757	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	94	SER	0	-0.072	0.000	25.926	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	95	GLY	0	0.032	0.034	24.848	0.009	0.009	0.000	0.000	0.000	0.000
89	A	96	GLU	-1	-0.819	-0.922	18.622	0.108	0.108	0.000	0.000	0.000	0.000
90	A	97	ILE	0	-0.030	-0.012	19.182	0.008	0.008	0.000	0.000	0.000	0.000
91	A	98	HIS	0	-0.001	-0.010	14.716	-0.015	-0.015	0.000	0.000	0.000	0.000
92	A	99	ALA	0	-0.025	-0.020	14.482	0.018	0.018	0.000	0.000	0.000	0.000
93	A	100	MET	0	0.036	0.043	7.298	-0.038	-0.038	0.000	0.000	0.000	0.000
94	A	101	LYS	1	0.859	0.927	11.777	0.058	0.058	0.000	0.000	0.000	0.000
95	A	102	ARG	1	1.036	1.021	11.304	-0.239	-0.239	0.000	0.000	0.000	0.000
96	A	103	LEU	0	-0.017	0.004	12.444	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	104	VAL	0	-0.040	-0.026	14.327	0.026	0.026	0.000	0.000	0.000	0.000
98	A	105	GLY	0	0.046	0.019	17.156	0.001	0.001	0.000	0.000	0.000	0.000
99	A	106	ASN	0	-0.010	-0.010	18.048	-0.058	-0.058	0.000	0.000	0.000	0.000
100	A	107	GLU	-1	-0.832	-0.897	19.420	-0.035	-0.035	0.000	0.000	0.000	0.000
101	A	108	TRP	0	0.006	-0.002	11.443	0.025	0.025	0.000	0.000	0.000	0.000
102	A	109	LYS	1	0.813	0.893	16.418	0.019	0.019	0.000	0.000	0.000	0.000
103	A	110	HIS	0	0.011	0.003	15.659	-0.015	-0.015	0.000	0.000	0.000	0.000
104	A	111	VAL	0	0.023	0.018	11.421	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	112	THR	0	-0.006	-0.003	13.805	0.033	0.033	0.000	0.000	0.000	0.000
106	A	113	GLU	-1	-0.875	-0.939	16.300	0.164	0.164	0.000	0.000	0.000	0.000
107	A	114	PRO	0	-0.028	-0.009	17.002	0.017	0.017	0.000	0.000	0.000	0.000
108	A	115	SER	0	0.007	0.004	16.968	-0.016	-0.016	0.000	0.000	0.000	0.000
109	A	116	SER	0	0.035	0.002	15.284	0.034	0.034	0.000	0.000	0.000	0.000
110	A	117	LYS	1	0.996	0.989	14.908	-0.180	-0.180	0.000	0.000	0.000	0.000
111	A	118	ALA	0	0.018	0.030	15.953	0.051	0.051	0.000	0.000	0.000	0.000
112	A	119	ILE	0	0.011	0.000	10.636	0.060	0.060	0.000	0.000	0.000	0.000
113	A	120	SER	0	-0.004	0.014	11.043	0.085	0.085	0.000	0.000	0.000	0.000
114	A	121	ALA	0	0.010	-0.004	11.749	0.113	0.113	0.000	0.000	0.000	0.000
115	A	122	PHE	0	-0.017	-0.022	9.434	0.085	0.085	0.000	0.000	0.000	0.000
116	A	123	MET	0	0.016	0.003	3.829	-0.031	0.113	0.000	-0.016	-0.128	0.000
117	A	124	GLU	-1	-0.872	-0.931	8.165	1.464	1.464	0.000	0.000	0.000	0.000
118	A	125	LYS	1	0.865	0.936	10.705	-0.699	-0.699	0.000	0.000	0.000	0.000
119	A	126	LEU	0	-0.065	-0.021	5.657	0.075	0.075	0.000	0.000	0.000	0.000
120	A	127	ILE	0	0.012	-0.009	2.292	0.271	-1.157	6.001	-0.980	-3.594	-0.002
121	A	128	PRO	0	0.044	0.059	6.384	-0.307	-0.307	0.000	0.000	0.000	0.000
122	A	129	TYR	0	0.058	0.013	7.633	0.322	0.322	0.000	0.000	0.000	0.000
123	A	130	ASN	0	0.008	-0.006	8.668	0.159	0.159	0.000	0.000	0.000	0.000
124	A	131	ILE	0	0.045	0.035	6.537	-0.126	-0.126	0.000	0.000	0.000	0.000
125	A	132	PHE	0	0.045	0.015	2.728	-2.896	-1.708	1.865	-0.732	-2.323	-0.003
126	A	133	LEU	0	-0.051	-0.039	6.300	-0.421	-0.402	-0.001	-0.001	-0.017	0.000
127	A	134	ASN	0	-0.061	-0.025	9.340	-0.206	-0.206	0.000	0.000	0.000	0.000
128	A	135	ALA	0	0.014	0.023	8.152	-0.192	-0.192	0.000	0.000	0.000	0.000
129	A	136	ILE	0	-0.024	0.020	2.878	-0.856	-0.006	1.089	-0.394	-1.545	-0.002
130	A	137	TYR	0	-0.086	-0.054	6.968	-0.501	-0.501	0.000	0.000	0.000	0.000
131	A	138	ILE	0	0.001	0.010	8.913	-0.041	-0.041	0.000	0.000	0.000	0.000
132	A	139	ARG	1	0.884	0.939	12.194	-0.567	-0.567	0.000	0.000	0.000	0.000
133	A	140	GLN	0	-0.011	-0.024	14.357	-0.029	-0.029	0.000	0.000	0.000	0.000
134	A	141	GLY	0	0.011	0.011	17.901	0.027	0.027	0.000	0.000	0.000	0.000
135	A	142	GLN	0	-0.059	-0.033	14.116	0.014	0.014	0.000	0.000	0.000	0.000
136	A	143	ILE	0	0.073	0.022	16.363	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	144	ASP	-1	-0.890	-0.944	20.196	-0.012	-0.012	0.000	0.000	0.000	0.000
138	A	145	ALA	0	-0.001	-0.001	22.226	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	146	ILE	0	-0.048	-0.024	18.764	0.000	0.000	0.000	0.000	0.000	0.000
140	A	147	LEU	0	-0.058	-0.037	23.282	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	148	GLU	-1	-0.934	-0.926	26.070	0.056	0.056	0.000	0.000	0.000	0.000
142	A	149	SER	0	-0.021	-0.044	28.332	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	150	ASP	-1	-0.792	-0.906	28.434	0.061	0.061	0.000	0.000	0.000	0.000
144	A	151	GLU	-1	-0.853	-0.936	28.954	0.085	0.085	0.000	0.000	0.000	0.000
145	A	152	ALA	0	-0.004	0.023	26.308	0.017	0.017	0.000	0.000	0.000	0.000
146	A	153	ARG	1	0.839	0.907	24.145	-0.039	-0.039	0.000	0.000	0.000	0.000
147	A	154	GLU	-1	-0.763	-0.849	24.115	0.182	0.182	0.000	0.000	0.000	0.000
148	A	155	LYS	1	0.874	0.938	22.685	-0.147	-0.147	0.000	0.000	0.000	0.000
149	A	156	VAL	0	0.015	0.016	19.231	0.031	0.031	0.000	0.000	0.000	0.000
150	A	157	VAL	0	0.022	-0.007	19.937	0.039	0.039	0.000	0.000	0.000	0.000
151	A	158	ARG	1	0.739	0.863	20.665	-0.164	-0.164	0.000	0.000	0.000	0.000
152	A	159	GLU	-1	-0.906	-0.977	18.954	0.257	0.257	0.000	0.000	0.000	0.000
153	A	160	VAL	0	0.002	0.002	14.727	0.064	0.064	0.000	0.000	0.000	0.000
154	A	161	LEU	0	0.010	0.002	15.934	0.084	0.084	0.000	0.000	0.000	0.000
155	A	162	ASN	0	-0.057	-0.003	18.348	0.017	0.017	0.000	0.000	0.000	0.000
156	A	163	LEU	0	-0.039	-0.029	20.180	-0.044	-0.044	0.000	0.000	0.000	0.000
157	A	164	ASP	-1	-0.755	-0.876	23.469	0.216	0.216	0.000	0.000	0.000	0.000
158	A	165	LYS	1	0.775	0.899	26.712	-0.166	-0.166	0.000	0.000	0.000	0.000
159	A	730	ILE	0	0.044	0.013	38.852	0.000	0.000	0.000	0.000	0.000	0.000
160	A	731	GLU	-1	-0.719	-0.867	39.583	0.104	0.104	0.000	0.000	0.000	0.000
161	A	732	LYS	1	0.968	0.998	37.410	-0.117	-0.117	0.000	0.000	0.000	0.000
162	A	733	VAL	0	0.032	0.012	34.481	0.005	0.005	0.000	0.000	0.000	0.000
163	A	734	LYS	1	0.858	0.920	34.549	-0.097	-0.097	0.000	0.000	0.000	0.000
164	A	735	LYS	1	0.973	0.984	34.743	-0.087	-0.087	0.000	0.000	0.000	0.000
165	A	736	TYR	0	-0.018	-0.004	29.109	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	737	LYS	1	0.843	0.893	29.838	-0.191	-0.191	0.000	0.000	0.000	0.000
167	A	738	ALA	0	-0.030	-0.010	29.946	0.008	0.008	0.000	0.000	0.000	0.000
168	A	739	LEU	0	0.013	0.011	30.947	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	740	ALA	0	0.010	0.009	26.706	0.003	0.003	0.000	0.000	0.000	0.000
170	A	741	ARG	1	0.892	0.936	26.238	-0.140	-0.140	0.000	0.000	0.000	0.000
171	A	742	GLU	-1	-0.940	-0.965	26.381	0.104	0.104	0.000	0.000	0.000	0.000
172	A	743	ALA	0	0.011	0.002	25.853	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	744	ALA	0	0.000	0.003	22.219	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	745	LEU	0	-0.002	-0.021	22.307	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	746	SER	0	0.039	0.030	24.184	-0.021	-0.021	0.000	0.000	0.000	0.000
176	A	747	LYS	1	0.873	0.939	18.917	-0.128	-0.128	0.000	0.000	0.000	0.000
177	A	748	ILE	0	-0.019	-0.011	18.009	-0.017	-0.017	0.000	0.000	0.000	0.000
178	A	749	GLY	0	0.033	0.014	20.618	-0.028	-0.028	0.000	0.000	0.000	0.000
179	A	750	GLU	-1	-0.848	-0.894	21.780	0.070	0.070	0.000	0.000	0.000	0.000
180	A	751	LEU	0	-0.006	0.000	15.868	-0.019	-0.019	0.000	0.000	0.000	0.000
181	A	752	ALA	0	0.019	0.003	19.002	-0.043	-0.043	0.000	0.000	0.000	0.000
182	A	753	SER	0	-0.040	-0.036	20.273	-0.027	-0.027	0.000	0.000	0.000	0.000
183	A	754	GLU	-1	-0.920	-0.956	19.222	-0.067	-0.067	0.000	0.000	0.000	0.000
184	A	755	ILE	0	0.003	0.003	14.927	-0.030	-0.030	0.000	0.000	0.000	0.000
185	A	756	PHE	0	0.000	-0.010	18.929	-0.023	-0.023	0.000	0.000	0.000	0.000
186	A	757	ALA	0	-0.013	0.004	22.099	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	758	GLU	-1	-0.896	-0.951	17.590	-0.389	-0.389	0.000	0.000	0.000	0.000
188	A	759	PHE	0	-0.006	-0.019	16.594	-0.007	-0.007	0.000	0.000	0.000	0.000
189	A	760	THR	0	-0.097	-0.052	22.125	0.002	0.002	0.000	0.000	0.000	0.000
190	A	761	GLU	-1	-0.885	-0.945	24.914	-0.154	-0.154	0.000	0.000	0.000	0.000
191	A	762	GLY	0	0.039	0.030	26.360	0.005	0.005	0.000	0.000	0.000	0.000
192	A	763	LYS	1	0.783	0.899	27.917	0.088	0.088	0.000	0.000	0.000	0.000
193	A	764	TYR	0	-0.037	-0.034	27.730	0.015	0.015	0.000	0.000	0.000	0.000
194	A	765	SER	0	0.041	0.012	26.631	-0.011	-0.011	0.000	0.000	0.000	0.000
195	A	766	GLU	-1	-0.941	-0.976	26.620	0.008	0.008	0.000	0.000	0.000	0.000
196	A	767	VAL	0	-0.041	-0.021	23.970	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	768	VAL	0	-0.007	-0.001	26.317	0.011	0.011	0.000	0.000	0.000	0.000
198	A	769	VAL	0	0.018	0.005	23.769	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	770	ARG	1	0.825	0.865	27.115	-0.042	-0.042	0.000	0.000	0.000	0.000
200	A	771	ALA	0	-0.017	-0.006	29.060	0.002	0.002	0.000	0.000	0.000	0.000
201	A	772	GLU	-1	-0.865	-0.921	30.755	0.057	0.057	0.000	0.000	0.000	0.000
202	A	773	GLU	-1	-0.855	-0.915	34.235	0.074	0.074	0.000	0.000	0.000	0.000
203	A	774	ASN	0	-0.096	-0.037	32.051	0.009	0.009	0.000	0.000	0.000	0.000
204	A	775	LYS	1	0.853	0.918	31.070	-0.071	-0.071	0.000	0.000	0.000	0.000
205	A	776	VAL	0	0.005	0.001	25.615	0.002	0.002	0.000	0.000	0.000	0.000
206	A	777	ARG	1	0.830	0.924	28.709	-0.066	-0.066	0.000	0.000	0.000	0.000
207	A	778	LEU	0	0.013	0.015	24.992	0.008	0.008	0.000	0.000	0.000	0.000
208	A	779	PHE	0	-0.090	-0.050	28.562	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	780	VAL	0	0.051	0.025	27.622	0.000	0.000	0.000	0.000	0.000	0.000
210	A	781	VAL	0	0.002	0.008	30.106	0.003	0.003	0.000	0.000	0.000	0.000
211	A	782	TRP	0	0.000	-0.012	32.064	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	783	GLU	-1	-0.925	-0.970	34.733	-0.031	-0.031	0.000	0.000	0.000	0.000
213	A	784	GLY	0	0.018	0.019	35.879	0.004	0.004	0.000	0.000	0.000	0.000
214	A	785	LYS	1	0.940	0.967	36.621	0.001	0.001	0.000	0.000	0.000	0.000
215	A	786	GLU	-1	-0.741	-0.825	33.198	0.029	0.029	0.000	0.000	0.000	0.000
216	A	787	ARG	1	0.814	0.921	33.670	0.020	0.020	0.000	0.000	0.000	0.000
217	A	788	PRO	0	0.048	0.028	32.784	0.000	0.000	0.000	0.000	0.000	0.000
218	A	789	LEU	0	0.080	0.033	28.228	-0.008	-0.008	0.000	0.000	0.000	0.000
219	A	790	THR	0	-0.007	-0.015	31.154	-0.007	-0.007	0.000	0.000	0.000	0.000
220	A	791	PHE	0	-0.048	-0.033	34.339	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	792	LEU	0	0.017	0.044	28.574	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	793	SER	0	0.006	-0.022	31.183	0.002	0.002	0.000	0.000	0.000	0.000
223	A	794	GLY	0	0.056	0.011	29.714	0.000	0.000	0.000	0.000	0.000	0.000
224	A	795	GLY	0	0.045	0.013	26.754	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	796	GLU	-1	-0.741	-0.835	25.669	-0.086	-0.086	0.000	0.000	0.000	0.000
226	A	797	ARG	1	0.876	0.940	25.952	0.035	0.035	0.000	0.000	0.000	0.000
227	A	798	ILE	0	0.069	0.022	21.811	0.008	0.008	0.000	0.000	0.000	0.000
228	A	799	ALA	0	-0.025	-0.008	21.652	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	800	LEU	0	0.012	0.005	21.255	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	801	GLY	0	0.021	0.006	21.446	0.013	0.013	0.000	0.000	0.000	0.000
231	A	802	LEU	0	0.006	0.003	15.067	0.022	0.022	0.000	0.000	0.000	0.000
232	A	803	ALA	0	0.010	0.007	16.854	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	804	PHE	0	0.007	-0.006	17.796	0.020	0.020	0.000	0.000	0.000	0.000
234	A	805	GLU	-1	-0.816	-0.918	14.071	0.226	0.226	0.000	0.000	0.000	0.000
235	A	806	LEU	0	0.000	0.000	12.130	0.048	0.048	0.000	0.000	0.000	0.000
236	A	807	ALA	0	0.021	0.023	13.381	0.021	0.021	0.000	0.000	0.000	0.000
237	A	808	MET	0	-0.035	-0.019	15.182	0.059	0.059	0.000	0.000	0.000	0.000
238	A	809	SER	0	-0.025	-0.027	9.192	0.069	0.069	0.000	0.000	0.000	0.000
239	A	810	LEU	0	0.020	0.009	10.512	0.125	0.125	0.000	0.000	0.000	0.000
240	A	811	TYR	0	-0.054	-0.023	11.984	0.083	0.083	0.000	0.000	0.000	0.000
241	A	812	LEU	0	-0.089	-0.044	11.771	0.065	0.065	0.000	0.000	0.000	0.000
242	A	813	ALA	0	-0.030	-0.016	7.342	0.183	0.183	0.000	0.000	0.000	0.000
243	A	814	GLY	0	-0.040	-0.005	9.124	0.154	0.154	0.000	0.000	0.000	0.000
244	A	815	GLU	-1	-0.931	-0.960	4.120	0.002	0.180	-0.001	-0.047	-0.130	0.000
245	A	816	ILE	0	-0.004	-0.009	6.670	0.130	0.130	0.000	0.000	0.000	0.000
246	A	817	SER	0	-0.032	-0.025	2.308	-6.589	-4.679	2.217	-1.909	-2.218	-0.019
247	A	818	LEU	0	-0.025	-0.019	2.701	-1.195	-0.296	2.516	-0.845	-2.570	-0.003
248	A	819	LEU	0	0.010	0.004	4.546	1.169	1.374	-0.001	-0.011	-0.192	0.000
249	A	820	ILE	0	-0.028	-0.020	5.408	-0.154	-0.154	0.000	0.000	0.000	0.000
250	A	821	LEU	0	0.024	0.007	9.606	0.139	0.139	0.000	0.000	0.000	0.000
251	A	822	ASP	-1	-0.857	-0.934	13.072	-0.049	-0.049	0.000	0.000	0.000	0.000
252	A	823	GLU	-1	-0.817	-0.910	14.802	-0.098	-0.098	0.000	0.000	0.000	0.000
253	A	824	PRO	0	-0.009	0.007	16.985	0.027	0.027	0.000	0.000	0.000	0.000
254	A	825	THR	0	-0.005	0.006	19.047	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	826	PRO	0	0.003	0.003	22.524	0.010	0.010	0.000	0.000	0.000	0.000
256	A	827	TYR	0	-0.015	-0.030	24.543	-0.016	-0.016	0.000	0.000	0.000	0.000
257	A	828	LEU	0	-0.045	-0.008	27.618	0.006	0.006	0.000	0.000	0.000	0.000
258	A	829	ASP	-1	-0.749	-0.866	28.677	-0.056	-0.056	0.000	0.000	0.000	0.000
259	A	830	GLU	-1	-0.857	-0.937	28.849	-0.101	-0.101	0.000	0.000	0.000	0.000
260	A	831	GLU	-1	-0.870	-0.923	30.088	-0.098	-0.098	0.000	0.000	0.000	0.000
261	A	832	ARG	1	0.772	0.870	26.203	0.072	0.072	0.000	0.000	0.000	0.000
262	A	833	ARG	1	0.808	0.895	25.205	0.143	0.143	0.000	0.000	0.000	0.000
263	A	834	ARG	1	0.858	0.918	25.215	0.092	0.092	0.000	0.000	0.000	0.000
264	A	835	LYS	1	0.931	0.986	24.720	0.151	0.151	0.000	0.000	0.000	0.000
265	A	836	LEU	0	0.020	0.012	18.932	-0.015	-0.015	0.000	0.000	0.000	0.000
266	A	837	ILE	0	0.064	0.026	21.168	-0.036	-0.036	0.000	0.000	0.000	0.000
267	A	838	THR	0	-0.044	-0.022	22.274	-0.022	-0.022	0.000	0.000	0.000	0.000
268	A	839	ILE	0	-0.023	-0.018	18.378	-0.021	-0.021	0.000	0.000	0.000	0.000
269	A	840	MET	0	-0.040	-0.014	17.550	-0.034	-0.034	0.000	0.000	0.000	0.000
270	A	841	GLU	-1	-0.927	-0.971	17.850	-0.372	-0.372	0.000	0.000	0.000	0.000
271	A	842	ARG	1	0.804	0.887	19.727	0.210	0.210	0.000	0.000	0.000	0.000
272	A	843	TYR	0	-0.043	-0.025	17.349	0.008	0.008	0.000	0.000	0.000	0.000
273	A	844	LEU	0	0.013	0.005	13.502	-0.064	-0.064	0.000	0.000	0.000	0.000
274	A	845	LYS	1	0.853	0.937	12.886	0.396	0.396	0.000	0.000	0.000	0.000
275	A	846	LYS	1	0.808	0.924	13.468	0.402	0.402	0.000	0.000	0.000	0.000
276	A	847	ILE	0	-0.059	-0.010	7.929	-0.083	-0.083	0.000	0.000	0.000	0.000
277	A	848	PRO	0	-0.007	0.006	5.775	0.002	0.002	0.000	0.000	0.000	0.000
278	A	849	GLN	0	-0.010	-0.026	5.649	-0.536	-0.536	0.000	0.000	0.000	0.000
279	A	850	VAL	0	0.018	0.011	7.589	-0.085	-0.085	0.000	0.000	0.000	0.000
280	A	851	ILE	0	-0.038	-0.003	7.706	0.089	0.089	0.000	0.000	0.000	0.000
281	A	852	LEU	0	0.021	0.015	10.656	0.156	0.156	0.000	0.000	0.000	0.000
282	A	853	VAL	0	-0.005	0.002	12.701	-0.013	-0.013	0.000	0.000	0.000	0.000
283	A	854	SER	0	0.068	0.034	15.504	0.041	0.041	0.000	0.000	0.000	0.000
284	A	855	HIS	0	-0.049	-0.029	19.273	-0.011	-0.011	0.000	0.000	0.000	0.000
285	A	856	ASP	-1	-0.797	-0.881	22.474	-0.164	-0.164	0.000	0.000	0.000	0.000
286	A	857	GLU	-1	-0.725	-0.824	23.191	-0.230	-0.230	0.000	0.000	0.000	0.000
287	A	858	GLU	-1	-0.842	-0.922	25.420	-0.168	-0.168	0.000	0.000	0.000	0.000
288	A	859	LEU	0	0.001	-0.001	20.367	-0.008	-0.008	0.000	0.000	0.000	0.000
289	A	860	LYS	1	0.813	0.895	21.764	0.206	0.206	0.000	0.000	0.000	0.000
290	A	861	ASP	-1	-0.898	-0.946	21.810	-0.299	-0.299	0.000	0.000	0.000	0.000
291	A	862	ALA	0	-0.003	0.008	21.250	-0.012	-0.012	0.000	0.000	0.000	0.000
292	A	863	ALA	0	-0.074	-0.043	17.423	-0.055	-0.055	0.000	0.000	0.000	0.000
293	A	864	ASP	-1	-0.791	-0.882	15.721	-0.708	-0.708	0.000	0.000	0.000	0.000
294	A	865	HIS	0	-0.045	-0.022	13.704	0.061	0.061	0.000	0.000	0.000	0.000
295	A	866	VAL	0	0.035	0.027	16.418	-0.007	-0.007	0.000	0.000	0.000	0.000
296	A	867	ILE	0	-0.058	-0.028	13.795	0.019	0.019	0.000	0.000	0.000	0.000
297	A	868	ARG	1	0.828	0.880	17.940	0.224	0.224	0.000	0.000	0.000	0.000
298	A	869	ILE	0	-0.025	-0.016	15.305	0.000	0.000	0.000	0.000	0.000	0.000
299	A	870	SER	0	-0.014	-0.007	20.000	0.021	0.021	0.000	0.000	0.000	0.000
300	A	871	LEU	0	-0.028	-0.014	23.136	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	872	GLU	-1	-0.854	-0.927	25.342	-0.136	-0.136	0.000	0.000	0.000	0.000
302	A	873	ASN	0	0.009	-0.004	27.270	0.007	0.007	0.000	0.000	0.000	0.000
303	A	874	GLY	0	-0.014	0.000	28.223	0.004	0.004	0.000	0.000	0.000	0.000
304	A	875	SER	0	-0.038	-0.016	24.011	0.007	0.007	0.000	0.000	0.000	0.000
305	A	876	SER	0	-0.033	-0.044	19.793	0.003	0.003	0.000	0.000	0.000	0.000
306	A	877	LYS	1	0.794	0.912	21.603	0.163	0.163	0.000	0.000	0.000	0.000
307	A	878	VAL	0	0.009	-0.004	16.794	-0.004	-0.004	0.000	0.000	0.000	0.000
308	A	879	GLU	-1	-0.849	-0.931	19.910	-0.194	-0.194	0.000	0.000	0.000	0.000
309	A	880	VAL	0	0.002	-0.003	18.391	-0.013	-0.013	0.000	0.000	0.000	0.000
310	A	881	VAL	0	-0.020	-0.002	20.802	0.031	0.031	0.000	0.000	0.000	0.000
311	A	882	SER	0	-0.003	0.004	22.554	-0.019	-0.019	0.000	0.000	0.000	0.000

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