FMO DATABASE

FMODB ID: 2NV9R

Calculation Name: 1IPA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1IPA

Chain ID: A

ChEMBL ID:

UniProt ID: Q7SID4

Base Structure: X-ray

Registration Date: 2023-09-24

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	263
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3224378.471467
FMO2-HF: Nuclear repulsion	3125542.255111
FMO2-HF: Total energy	-98836.216356
FMO2-MP2: Total energy	-99130.476447

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.
-0.931	1.094	-0.005	-0.574	-1.447	0.002

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 : -0.017 / q_NPA : -0.026

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	ILE	0	-0.050	-0.021	3.591	2.074	3.577	-0.003	-0.472	-1.028	0.002
4	A	4	THR	0	0.058	0.013	5.955	-0.446	-0.446	0.000	0.000	0.000	0.000
5	A	5	SER	0	0.024	0.015	9.377	-0.223	-0.223	0.000	0.000	0.000	0.000
6	A	6	THR	0	0.043	0.007	10.736	0.004	0.004	0.000	0.000	0.000	0.000
7	A	7	ALA	0	-0.018	-0.008	13.350	-0.074	-0.074	0.000	0.000	0.000	0.000
8	A	8	ASN	0	0.028	0.012	6.435	-0.420	-0.420	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.055	0.011	10.005	-0.156	-0.156	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.861	0.924	7.676	0.243	0.243	0.000	0.000	0.000	0.000
11	A	11	ILE	0	0.022	0.005	8.449	-0.127	-0.127	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.904	0.957	11.350	-0.338	-0.338	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.891	-0.934	13.251	-0.161	-0.161	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.022	0.005	10.433	-0.030	-0.030	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.038	0.011	14.655	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.877	0.950	17.027	0.008	0.008	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.035	-0.011	16.907	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.005	0.016	19.515	-0.010	-0.010	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.904	-0.949	21.926	0.018	0.018	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.821	0.881	24.363	0.051	0.051	0.000	0.000	0.000	0.000
21	A	21	LYS	1	1.013	0.997	26.596	0.013	0.013	0.000	0.000	0.000	0.000
22	A	22	HIS	0	-0.018	0.001	21.896	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.826	0.930	22.110	0.063	0.063	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.814	-0.899	23.505	-0.081	-0.081	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.084	-0.044	25.176	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	26	GLN	0	0.020	0.012	18.259	0.014	0.014	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.949	0.981	21.816	0.091	0.091	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.813	0.891	17.105	0.229	0.229	0.000	0.000	0.000	0.000
29	A	29	PHE	0	0.019	-0.002	19.844	0.027	0.027	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.014	0.014	15.359	-0.035	-0.035	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.014	0.003	17.930	0.030	0.030	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.711	-0.846	18.360	-0.141	-0.141	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.043	0.021	18.978	0.028	0.028	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.022	0.017	20.251	-0.017	-0.017	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.911	0.951	21.112	0.146	0.146	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.848	-0.929	22.814	-0.139	-0.139	0.000	0.000	0.000	0.000
37	A	37	ILE	0	-0.005	-0.013	17.218	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.808	-0.893	21.400	-0.202	-0.202	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.981	0.994	23.741	0.122	0.122	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.018	-0.006	22.719	0.008	0.008	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.033	-0.014	20.044	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	42	GLN	0	-0.062	-0.037	24.162	0.007	0.007	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.009	0.010	27.242	0.011	0.011	0.000	0.000	0.000	0.000
44	A	44	GLY	0	-0.011	0.008	27.001	0.008	0.008	0.000	0.000	0.000	0.000
45	A	45	ILE	0	-0.061	-0.025	22.297	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.825	-0.895	20.773	-0.316	-0.316	0.000	0.000	0.000	0.000
47	A	47	LEU	0	0.034	0.009	16.552	0.005	0.005	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.847	-0.899	14.557	-0.340	-0.340	0.000	0.000	0.000	0.000
49	A	49	GLN	0	0.041	0.021	9.392	-0.086	-0.086	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.021	0.018	10.777	0.147	0.147	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.045	-0.017	8.962	-0.255	-0.255	0.000	0.000	0.000	0.000
52	A	52	VAL	0	0.048	0.006	9.258	0.170	0.170	0.000	0.000	0.000	0.000
53	A	53	TRP	0	-0.004	0.021	9.693	-0.101	-0.101	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.838	-0.956	7.813	0.443	0.443	0.000	0.000	0.000	0.000
55	A	55	GLY	0	-0.049	-0.018	9.226	0.105	0.105	0.000	0.000	0.000	0.000
56	A	56	GLY	0	-0.019	0.005	11.956	0.030	0.030	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.037	-0.015	13.625	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	58	ASN	0	-0.006	-0.009	16.174	0.034	0.034	0.000	0.000	0.000	0.000
59	A	59	PRO	0	0.055	-0.002	19.702	-0.031	-0.031	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.869	-0.933	21.808	-0.174	-0.174	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.783	-0.910	17.659	-0.228	-0.228	0.000	0.000	0.000	0.000
62	A	62	GLN	0	-0.015	0.005	15.207	-0.051	-0.051	0.000	0.000	0.000	0.000
63	A	63	GLN	0	-0.022	-0.017	18.612	-0.024	-0.024	0.000	0.000	0.000	0.000
64	A	64	VAL	0	-0.029	-0.005	19.049	-0.014	-0.014	0.000	0.000	0.000	0.000
65	A	65	TYR	0	-0.048	-0.029	10.161	-0.095	-0.095	0.000	0.000	0.000	0.000
66	A	66	ALA	0	-0.024	-0.017	16.230	-0.047	-0.047	0.000	0.000	0.000	0.000
67	A	67	ALA	0	-0.037	0.007	18.135	-0.016	-0.016	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.018	-0.004	14.677	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	69	GLY	0	0.026	0.002	17.057	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.780	0.875	17.584	0.362	0.362	0.000	0.000	0.000	0.000
71	A	71	VAL	0	0.061	0.031	18.700	-0.009	-0.009	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.024	0.007	15.411	-0.031	-0.031	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.828	0.915	14.015	0.373	0.373	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.024	0.007	12.984	0.017	0.017	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.028	0.024	8.012	-0.093	-0.093	0.000	0.000	0.000	0.000
76	A	76	LEU	0	0.024	0.008	7.590	0.183	0.183	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.047	-0.031	3.827	-0.813	-0.621	0.000	-0.033	-0.159	0.000
78	A	78	GLU	-1	-0.793	-0.848	4.347	-0.395	0.036	-0.001	-0.054	-0.376	0.000
79	A	79	VAL	0	-0.031	-0.052	5.761	-0.059	-0.160	-0.001	-0.015	0.116	0.000
80	A	80	SER	0	0.076	0.051	8.373	0.073	0.073	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.832	-0.917	10.888	0.068	0.068	0.000	0.000	0.000	0.000
82	A	82	ALA	0	-0.012	-0.017	14.560	-0.032	-0.032	0.000	0.000	0.000	0.000
83	A	83	VAL	0	-0.035	-0.022	9.894	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	84	LEU	0	0.035	0.019	11.882	-0.032	-0.032	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.890	0.938	14.471	-0.140	-0.140	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.881	0.954	15.200	-0.129	-0.129	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.033	-0.023	12.580	0.000	0.000	0.000	0.000	0.000	0.000
88	A	88	SER	0	-0.050	-0.030	16.848	-0.017	-0.017	0.000	0.000	0.000	0.000
89	A	89	VAL	0	-0.055	-0.022	19.533	0.021	0.021	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.766	0.871	22.203	0.114	0.114	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.884	-0.932	23.571	0.009	0.009	0.000	0.000	0.000	0.000
92	A	92	ASN	0	-0.045	-0.033	22.670	0.013	0.013	0.000	0.000	0.000	0.000
93	A	93	PRO	0	-0.031	-0.013	17.850	-0.011	-0.011	0.000	0.000	0.000	0.000
94	A	94	ALA	0	-0.028	-0.003	18.620	0.003	0.003	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.024	-0.002	15.677	0.006	0.006	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.025	-0.017	13.818	-0.098	-0.098	0.000	0.000	0.000	0.000
97	A	97	ILE	0	-0.003	0.000	13.940	0.071	0.071	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.015	0.018	13.505	-0.103	-0.103	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.045	-0.013	13.412	0.069	0.069	0.000	0.000	0.000	0.000
100	A	100	ALA	0	0.025	0.000	15.558	-0.039	-0.039	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.906	0.940	18.910	0.267	0.267	0.000	0.000	0.000	0.000
102	A	102	MET	0	-0.074	-0.050	21.186	0.009	0.009	0.000	0.000	0.000	0.000
103	A	103	PRO	0	0.037	0.014	24.468	0.002	0.002	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.951	-0.969	27.064	-0.141	-0.141	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.858	0.915	27.864	0.114	0.114	0.000	0.000	0.000	0.000
106	A	106	THR	0	0.012	0.003	32.404	0.006	0.006	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.054	-0.031	35.459	0.003	0.003	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.886	-0.908	37.993	-0.088	-0.088	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.930	-0.951	40.750	-0.055	-0.055	0.000	0.000	0.000	0.000
110	A	110	TYR	0	-0.089	-0.105	42.829	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	111	ARG	1	0.936	0.957	44.776	0.065	0.065	0.000	0.000	0.000	0.000
112	A	112	PRO	0	-0.018	0.008	47.839	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	113	SER	0	-0.016	-0.025	47.798	0.002	0.002	0.000	0.000	0.000	0.000
114	A	114	PRO	0	0.013	-0.018	49.822	0.002	0.002	0.000	0.000	0.000	0.000
115	A	115	ASP	-1	-0.833	-0.921	49.328	-0.045	-0.045	0.000	0.000	0.000	0.000
116	A	116	ALA	0	-0.083	-0.017	47.876	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.059	0.062	46.247	0.003	0.003	0.000	0.000	0.000	0.000
118	A	118	ILE	0	-0.001	-0.011	45.490	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	119	LEU	0	0.004	0.013	42.045	0.003	0.003	0.000	0.000	0.000	0.000
120	A	120	VAL	0	-0.003	-0.013	44.159	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	121	ALA	0	-0.019	-0.006	42.021	0.003	0.003	0.000	0.000	0.000	0.000
122	A	122	VAL	0	0.026	-0.004	43.922	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	123	GLY	0	0.052	0.028	44.267	0.002	0.002	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.040	-0.011	38.631	0.002	0.002	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.816	-0.906	38.416	-0.016	-0.016	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.840	0.912	35.635	0.011	0.011	0.000	0.000	0.000	0.000
127	A	127	PRO	0	0.034	0.012	30.867	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	128	GLY	0	0.038	0.018	31.972	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	129	ASN	0	0.024	0.003	32.876	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	130	LEU	0	0.011	0.007	33.687	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	131	GLY	0	0.034	0.009	32.341	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	132	ALA	0	0.013	0.002	33.285	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	133	VAL	0	-0.002	-0.009	35.602	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.007	-0.003	33.873	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	135	ARG	1	0.939	0.983	32.838	0.062	0.062	0.000	0.000	0.000	0.000
136	A	136	SER	0	-0.042	-0.032	35.874	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	137	ALA	0	0.009	-0.005	39.429	0.001	0.001	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.941	-0.968	35.977	-0.085	-0.085	0.000	0.000	0.000	0.000
139	A	139	ALA	0	-0.016	0.002	38.453	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	ALA	0	-0.035	-0.015	39.748	0.001	0.001	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.014	0.014	41.703	0.002	0.002	0.000	0.000	0.000	0.000
142	A	142	ALA	0	-0.052	-0.021	41.942	0.001	0.001	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.779	-0.839	41.761	-0.061	-0.061	0.000	0.000	0.000	0.000
144	A	144	ALA	0	-0.025	-0.033	40.914	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	145	VAL	0	-0.002	0.004	39.298	0.004	0.004	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.027	-0.009	40.598	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	147	VAL	0	0.007	-0.019	38.421	0.003	0.003	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.023	0.010	41.695	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.006	-0.015	42.085	0.003	0.003	0.000	0.000	0.000	0.000
150	A	150	GLY	0	-0.042	-0.006	38.471	0.001	0.001	0.000	0.000	0.000	0.000
151	A	151	VAL	0	0.065	0.031	34.313	0.000	0.000	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.825	-0.936	29.015	-0.071	-0.071	0.000	0.000	0.000	0.000
153	A	153	LEU	0	0.023	0.000	30.354	0.000	0.000	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.028	0.007	25.011	-0.011	-0.011	0.000	0.000	0.000	0.000
155	A	155	SER	0	-0.032	-0.003	24.825	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	156	PRO	0	0.060	0.014	22.359	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	157	GLN	0	0.035	0.003	24.538	-0.010	-0.010	0.000	0.000	0.000	0.000
158	A	158	VAL	0	0.004	0.031	27.845	0.001	0.001	0.000	0.000	0.000	0.000
159	A	159	ILE	0	0.027	0.030	23.764	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	160	ARG	1	0.927	0.983	25.483	0.039	0.039	0.000	0.000	0.000	0.000
161	A	161	ASN	0	-0.049	-0.032	26.999	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	162	SER	0	0.018	0.011	29.867	0.001	0.001	0.000	0.000	0.000	0.000
163	A	163	THR	0	-0.088	-0.049	28.251	0.000	0.000	0.000	0.000	0.000	0.000
164	A	164	GLY	0	0.039	0.004	27.347	-0.008	-0.008	0.000	0.000	0.000	0.000
165	A	165	VAL	0	-0.023	0.001	27.986	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	166	VAL	0	-0.022	-0.017	28.584	0.002	0.002	0.000	0.000	0.000	0.000
167	A	167	PHE	0	-0.065	-0.037	24.311	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	168	SER	0	0.021	0.009	29.606	-0.007	-0.007	0.000	0.000	0.000	0.000
169	A	169	LEU	0	-0.010	0.018	32.914	0.004	0.004	0.000	0.000	0.000	0.000
170	A	170	ARG	1	0.919	0.979	35.668	0.072	0.072	0.000	0.000	0.000	0.000
171	A	171	THR	0	0.008	-0.001	35.528	0.007	0.007	0.000	0.000	0.000	0.000
172	A	172	LEU	0	-0.024	-0.013	36.973	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	173	ALA	0	-0.032	-0.009	38.683	0.003	0.003	0.000	0.000	0.000	0.000
174	A	174	ALA	0	0.009	0.008	40.468	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	175	SER	0	-0.053	-0.060	43.519	0.002	0.002	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.763	-0.887	46.190	-0.022	-0.022	0.000	0.000	0.000	0.000
177	A	177	SER	0	0.014	0.004	48.684	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.784	-0.843	46.290	-0.036	-0.036	0.000	0.000	0.000	0.000
179	A	179	VAL	0	-0.041	-0.020	45.644	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	180	LEU	0	-0.023	-0.019	48.509	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	181	ASP	-1	-0.896	-0.950	52.150	-0.028	-0.028	0.000	0.000	0.000	0.000
182	A	182	TRP	0	-0.012	-0.007	47.221	0.000	0.000	0.000	0.000	0.000	0.000
183	A	183	ILE	0	-0.020	-0.015	49.577	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	184	LYS	1	0.871	0.939	52.513	0.027	0.027	0.000	0.000	0.000	0.000
185	A	185	GLN	0	-0.036	0.010	53.037	0.001	0.001	0.000	0.000	0.000	0.000
186	A	186	HIS	0	-0.065	-0.044	50.212	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	187	ASN	0	-0.083	-0.037	54.540	0.001	0.001	0.000	0.000	0.000	0.000
188	A	188	LEU	0	0.000	0.009	50.303	0.000	0.000	0.000	0.000	0.000	0.000
189	A	189	PRO	0	-0.024	-0.003	54.789	0.001	0.001	0.000	0.000	0.000	0.000
190	A	190	LEU	0	-0.005	-0.006	52.055	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	191	VAL	0	0.022	0.010	53.653	0.002	0.002	0.000	0.000	0.000	0.000
192	A	192	ALA	0	-0.006	-0.005	52.964	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	193	THR	0	0.009	-0.006	51.038	0.001	0.001	0.000	0.000	0.000	0.000
194	A	194	THR	0	0.003	-0.020	53.110	0.000	0.000	0.000	0.000	0.000	0.000
195	A	195	PRO	0	-0.011	-0.006	53.961	0.000	0.000	0.000	0.000	0.000	0.000
196	A	196	HIS	0	-0.022	-0.020	56.328	0.000	0.000	0.000	0.000	0.000	0.000
197	A	197	ALA	0	0.019	0.047	58.707	0.000	0.000	0.000	0.000	0.000	0.000
198	A	198	GLU	-1	-0.899	-0.954	60.412	-0.011	-0.011	0.000	0.000	0.000	0.000
199	A	199	ALA	0	0.013	0.020	61.159	0.000	0.000	0.000	0.000	0.000	0.000
200	A	200	LEU	0	0.018	-0.008	58.766	0.000	0.000	0.000	0.000	0.000	0.000
201	A	201	TYR	0	0.028	-0.035	51.545	0.000	0.000	0.000	0.000	0.000	0.000
202	A	202	TRP	0	-0.067	-0.033	54.150	0.000	0.000	0.000	0.000	0.000	0.000
203	A	203	GLU	-1	-0.878	-0.928	57.469	-0.017	-0.017	0.000	0.000	0.000	0.000
204	A	204	ALA	0	-0.022	0.013	56.845	0.000	0.000	0.000	0.000	0.000	0.000
205	A	205	ASN	0	-0.020	-0.012	58.280	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	206	LEU	0	-0.021	-0.023	52.275	0.000	0.000	0.000	0.000	0.000	0.000
207	A	207	ARG	1	0.951	0.976	53.856	0.032	0.032	0.000	0.000	0.000	0.000
208	A	208	PRO	0	-0.024	-0.029	52.123	0.000	0.000	0.000	0.000	0.000	0.000
209	A	209	PRO	0	-0.002	0.040	51.481	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	210	VAL	0	-0.004	-0.008	51.483	0.002	0.002	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.001	0.015	49.634	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	212	ILE	0	0.013	-0.001	48.879	0.002	0.002	0.000	0.000	0.000	0.000
213	A	213	ALA	0	0.022	0.025	48.102	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	214	VAL	0	-0.023	-0.017	46.223	0.002	0.002	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.049	0.026	46.875	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	216	PRO	0	-0.028	-0.011	44.987	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	217	GLU	-1	-0.810	-0.917	42.595	-0.013	-0.013	0.000	0.000	0.000	0.000
218	A	218	HIS	0	-0.059	-0.019	44.192	0.002	0.002	0.000	0.000	0.000	0.000
219	A	219	GLU	-1	-0.893	-0.947	48.361	-0.010	-0.010	0.000	0.000	0.000	0.000
220	A	220	GLY	0	0.012	0.020	50.210	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	221	LEU	0	-0.029	-0.010	49.605	0.000	0.000	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.834	0.894	48.278	0.016	0.016	0.000	0.000	0.000	0.000
223	A	223	ALA	0	0.046	0.017	54.504	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	224	ALA	0	0.051	0.027	54.671	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	225	TRP	0	-0.032	-0.048	48.743	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	226	LEU	0	-0.048	-0.024	54.862	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	227	GLU	-1	-0.942	-0.968	57.839	-0.015	-0.015	0.000	0.000	0.000	0.000
228	A	228	ALA	0	0.005	0.014	56.213	0.000	0.000	0.000	0.000	0.000	0.000
229	A	229	ALA	0	-0.028	-0.009	56.394	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	230	GLN	0	-0.012	-0.015	57.855	0.000	0.000	0.000	0.000	0.000	0.000
231	A	231	THR	0	-0.033	-0.022	58.586	0.001	0.001	0.000	0.000	0.000	0.000
232	A	232	GLN	0	0.008	0.015	57.635	0.000	0.000	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.003	0.005	54.765	0.000	0.000	0.000	0.000	0.000	0.000
234	A	234	ARG	1	0.874	0.946	55.338	0.013	0.013	0.000	0.000	0.000	0.000
235	A	235	ILE	0	0.002	-0.006	49.898	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	236	PRO	0	-0.032	-0.008	54.069	0.001	0.001	0.000	0.000	0.000	0.000
237	A	237	MET	0	0.012	0.012	50.680	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	238	GLN	0	-0.007	-0.023	55.185	0.000	0.000	0.000	0.000	0.000	0.000
239	A	239	GLY	0	-0.009	-0.004	55.406	0.001	0.001	0.000	0.000	0.000	0.000
240	A	240	GLN	0	-0.032	-0.016	53.514	0.000	0.000	0.000	0.000	0.000	0.000
241	A	241	ALA	0	-0.035	-0.005	50.093	0.000	0.000	0.000	0.000	0.000	0.000
242	A	242	ASP	-1	-0.844	-0.898	50.900	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	243	SER	0	-0.054	-0.043	48.768	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	244	LEU	0	-0.003	-0.007	46.318	0.000	0.000	0.000	0.000	0.000	0.000
245	A	245	ASN	0	0.004	0.016	39.683	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	246	VAL	0	0.050	0.010	40.784	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	247	SER	0	-0.049	-0.036	38.952	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	248	VAL	0	0.030	0.020	40.995	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	249	SER	0	0.013	0.001	43.570	0.000	0.000	0.000	0.000	0.000	0.000
250	A	250	ALA	0	-0.002	0.000	42.686	0.000	0.000	0.000	0.000	0.000	0.000
251	A	251	ALA	0	0.020	0.013	42.549	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	252	LEU	0	-0.026	-0.007	44.374	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.016	0.006	48.003	0.000	0.000	0.000	0.000	0.000	0.000
254	A	254	LEU	0	0.020	0.013	43.618	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	255	TYR	0	-0.020	-0.029	42.459	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	256	GLU	-1	-0.782	-0.835	47.878	-0.027	-0.027	0.000	0.000	0.000	0.000
257	A	257	ALA	0	0.012	0.001	49.512	0.001	0.001	0.000	0.000	0.000	0.000
258	A	258	LEU	0	-0.017	-0.003	45.838	0.000	0.000	0.000	0.000	0.000	0.000
259	A	259	ARG	1	0.799	0.854	49.771	0.028	0.028	0.000	0.000	0.000	0.000
260	A	260	GLN	0	-0.031	-0.027	52.524	0.000	0.000	0.000	0.000	0.000	0.000
261	A	261	ARG	1	0.825	0.907	50.943	0.045	0.045	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.085	-0.034	49.529	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	263	LEU	0	-0.044	-0.008	53.852	0.001	0.001	0.000	0.000	0.000	0.000

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