FMO DATABASE

FMODB ID: ZYKRN

Calculation Name: 2IXN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2IXN

Chain ID: A

ChEMBL ID:

UniProt ID: Q12461

Base Structure: X-ray

Registration Date: 2023-06-19

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	297
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4744063.335882
FMO2-HF: Nuclear repulsion	4621836.263856
FMO2-HF: Total energy	-122227.072026
FMO2-MP2: Total energy	-122583.18879

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:3:PRO)

Summations of interaction energy for fragment #1(A:3:PRO)

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.
-10.447	-3.827	0.91	-3.747	-3.783	-0.02

Interaction energy analysis for fragmet #1(A:3:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.001 / 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	5	LYS	1	0.974	1.031	3.860	-2.021	1.638	-0.030	-2.165	-1.464	0.000
4	A	6	ARG	1	0.900	0.979	6.425	-0.352	-0.352	0.000	0.000	0.000	0.000
5	A	7	LEU	0	-0.089	-0.053	9.832	0.148	0.148	0.000	0.000	0.000	0.000
6	A	8	LEU	0	0.066	0.039	11.936	-0.009	-0.009	0.000	0.000	0.000	0.000
7	A	9	THR	0	-0.024	-0.035	15.768	0.051	0.051	0.000	0.000	0.000	0.000
8	A	10	PRO	0	0.003	0.019	19.359	-0.021	-0.021	0.000	0.000	0.000	0.000
9	A	11	ASP	-1	-0.926	-0.973	22.314	-0.009	-0.009	0.000	0.000	0.000	0.000
10	A	12	ASP	-1	-0.835	-0.929	16.842	0.013	0.013	0.000	0.000	0.000	0.000
11	A	13	MET	0	-0.080	-0.036	19.311	-0.038	-0.038	0.000	0.000	0.000	0.000
12	A	14	LYS	1	1.008	1.019	21.243	0.042	0.042	0.000	0.000	0.000	0.000
13	A	15	LEU	0	-0.041	-0.018	17.631	-0.012	-0.012	0.000	0.000	0.000	0.000
14	A	16	TRP	0	-0.006	0.009	16.676	-0.043	-0.043	0.000	0.000	0.000	0.000
15	A	17	GLU	-1	-0.916	-0.933	19.953	-0.132	-0.132	0.000	0.000	0.000	0.000
16	A	18	GLU	-1	-0.927	-0.964	22.558	-0.126	-0.126	0.000	0.000	0.000	0.000
17	A	19	SER	0	-0.130	-0.113	18.082	-0.018	-0.018	0.000	0.000	0.000	0.000
18	A	20	PRO	0	0.049	0.001	18.389	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	21	THR	0	0.011	-0.006	14.553	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	22	ARG	1	0.923	0.992	17.762	0.178	0.178	0.000	0.000	0.000	0.000
21	A	23	ALA	0	-0.012	0.007	20.344	0.005	0.005	0.000	0.000	0.000	0.000
22	A	24	HIS	0	0.017	0.008	18.202	0.028	0.028	0.000	0.000	0.000	0.000
23	A	25	PHE	0	0.024	0.006	17.676	0.018	0.018	0.000	0.000	0.000	0.000
24	A	26	THR	0	-0.060	-0.053	20.108	0.030	0.030	0.000	0.000	0.000	0.000
25	A	27	LYS	1	0.858	0.943	23.567	0.241	0.241	0.000	0.000	0.000	0.000
26	A	28	PHE	0	0.055	0.027	20.856	0.011	0.011	0.000	0.000	0.000	0.000
27	A	29	ILE	0	0.033	0.011	21.922	0.017	0.017	0.000	0.000	0.000	0.000
28	A	30	ILE	0	-0.029	-0.019	24.711	0.021	0.021	0.000	0.000	0.000	0.000
29	A	31	ASP	-1	-0.861	-0.918	26.155	-0.214	-0.214	0.000	0.000	0.000	0.000
30	A	32	LEU	0	0.046	0.008	23.894	0.012	0.012	0.000	0.000	0.000	0.000
31	A	33	ALA	0	-0.044	-0.006	27.697	0.013	0.013	0.000	0.000	0.000	0.000
32	A	34	GLU	-1	-0.979	-1.010	30.369	-0.130	-0.130	0.000	0.000	0.000	0.000
33	A	35	SER	0	-0.068	-0.023	30.123	0.010	0.010	0.000	0.000	0.000	0.000
34	A	36	VAL	0	0.015	0.003	31.796	0.007	0.007	0.000	0.000	0.000	0.000
35	A	37	LYS	1	0.890	0.949	33.795	0.122	0.122	0.000	0.000	0.000	0.000
36	A	38	GLY	0	-0.001	0.008	36.518	0.007	0.007	0.000	0.000	0.000	0.000
37	A	39	HIS	0	-0.059	-0.009	36.213	0.006	0.006	0.000	0.000	0.000	0.000
38	A	40	GLU	-1	-0.808	-0.912	37.527	-0.077	-0.077	0.000	0.000	0.000	0.000
39	A	41	ASN	0	-0.005	-0.034	35.553	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	42	SER	0	-0.046	-0.022	35.160	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	43	GLN	0	0.016	0.027	37.412	0.002	0.002	0.000	0.000	0.000	0.000
42	A	44	TYR	0	0.009	-0.013	33.734	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	45	LYS	1	0.889	0.954	32.817	0.157	0.157	0.000	0.000	0.000	0.000
44	A	46	GLU	-1	-0.858	-0.948	34.723	-0.124	-0.124	0.000	0.000	0.000	0.000
45	A	47	PRO	0	-0.023	0.002	34.611	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	48	ILE	0	-0.048	-0.031	31.676	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	49	SER	0	-0.044	-0.025	27.261	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	50	GLU	-1	-0.819	-0.937	27.015	-0.183	-0.183	0.000	0.000	0.000	0.000
49	A	51	SER	0	-0.010	-0.016	22.560	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	52	ILE	0	-0.046	-0.013	24.158	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	53	ASN	0	-0.054	-0.026	26.229	0.004	0.004	0.000	0.000	0.000	0.000
52	A	54	SER	0	0.089	0.049	23.072	0.010	0.010	0.000	0.000	0.000	0.000
53	A	55	MET	0	-0.015	0.001	19.034	-0.012	-0.012	0.000	0.000	0.000	0.000
54	A	56	MET	0	-0.067	-0.027	22.961	0.010	0.010	0.000	0.000	0.000	0.000
55	A	57	ASN	0	-0.060	-0.030	25.873	0.006	0.006	0.000	0.000	0.000	0.000
56	A	58	LEU	0	0.062	0.051	17.735	0.005	0.005	0.000	0.000	0.000	0.000
57	A	59	LEU	0	-0.039	-0.024	21.616	0.015	0.015	0.000	0.000	0.000	0.000
58	A	60	SER	0	-0.012	-0.016	23.689	0.015	0.015	0.000	0.000	0.000	0.000
59	A	61	GLN	0	0.010	0.019	22.365	0.023	0.023	0.000	0.000	0.000	0.000
60	A	62	ILE	0	0.009	0.009	18.899	0.017	0.017	0.000	0.000	0.000	0.000
61	A	63	LYS	1	0.949	0.962	22.953	0.105	0.105	0.000	0.000	0.000	0.000
62	A	64	ASP	-1	-0.937	-0.983	26.183	-0.067	-0.067	0.000	0.000	0.000	0.000
63	A	65	ILE	0	-0.047	-0.027	20.981	0.015	0.015	0.000	0.000	0.000	0.000
64	A	66	THR	0	-0.012	0.010	25.116	0.018	0.018	0.000	0.000	0.000	0.000
65	A	67	GLN	0	-0.081	-0.042	26.815	0.007	0.007	0.000	0.000	0.000	0.000
66	A	68	LYS	1	0.882	0.962	25.405	0.013	0.013	0.000	0.000	0.000	0.000
67	A	69	HIS	0	-0.023	-0.010	24.428	0.015	0.015	0.000	0.000	0.000	0.000
68	A	70	PRO	0	-0.040	-0.011	28.932	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	71	VAL	0	0.036	0.007	31.900	0.006	0.006	0.000	0.000	0.000	0.000
70	A	72	ILE	0	-0.068	-0.023	33.344	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	73	LYS	1	0.934	0.964	33.375	-0.046	-0.046	0.000	0.000	0.000	0.000
72	A	74	ASP	-1	-0.836	-0.920	35.541	0.028	0.028	0.000	0.000	0.000	0.000
73	A	75	ALA	0	-0.020	-0.007	36.981	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	76	ASP	-1	-0.916	-0.954	40.642	0.025	0.025	0.000	0.000	0.000	0.000
75	A	77	SER	0	-0.071	-0.040	41.820	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	78	SER	0	0.017	0.021	39.859	0.002	0.002	0.000	0.000	0.000	0.000
77	A	79	ARG	1	0.894	0.928	31.896	-0.052	-0.052	0.000	0.000	0.000	0.000
78	A	80	PHE	0	0.049	0.009	33.021	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	81	GLY	0	0.057	0.050	29.793	0.008	0.008	0.000	0.000	0.000	0.000
80	A	82	LYS	1	0.773	0.903	29.899	-0.022	-0.022	0.000	0.000	0.000	0.000
81	A	83	VAL	0	0.023	-0.023	27.331	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	84	GLU	-1	-0.782	-0.879	26.332	0.051	0.051	0.000	0.000	0.000	0.000
83	A	85	PHE	0	-0.020	0.001	21.008	0.004	0.004	0.000	0.000	0.000	0.000
84	A	86	ARG	1	0.837	0.902	21.859	-0.122	-0.122	0.000	0.000	0.000	0.000
85	A	87	ASP	-1	-0.865	-0.910	21.476	0.099	0.099	0.000	0.000	0.000	0.000
86	A	88	PHE	0	-0.020	-0.022	21.350	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	89	TYR	0	-0.080	-0.089	14.869	0.010	0.010	0.000	0.000	0.000	0.000
88	A	90	ASP	-1	-0.899	-0.960	17.793	0.180	0.180	0.000	0.000	0.000	0.000
89	A	91	GLU	-1	-0.980	-0.988	17.954	0.010	0.010	0.000	0.000	0.000	0.000
90	A	92	VAL	0	0.007	-0.005	15.736	-0.011	-0.011	0.000	0.000	0.000	0.000
91	A	93	SER	0	0.050	0.000	13.790	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	94	ARG	1	0.890	0.981	13.126	-0.068	-0.068	0.000	0.000	0.000	0.000
93	A	95	ASN	0	-0.089	-0.062	15.272	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	96	SER	0	0.023	0.036	12.340	-0.050	-0.050	0.000	0.000	0.000	0.000
95	A	97	ARG	1	1.016	0.998	5.748	0.559	0.559	0.000	0.000	0.000	0.000
96	A	98	LYS	1	0.904	0.957	12.727	0.067	0.067	0.000	0.000	0.000	0.000
97	A	99	ILE	0	0.000	-0.012	16.350	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	100	LEU	0	0.032	0.041	12.528	0.012	0.012	0.000	0.000	0.000	0.000
99	A	101	ARG	1	0.985	0.999	14.579	0.282	0.282	0.000	0.000	0.000	0.000
100	A	102	SER	0	-0.140	-0.084	16.653	0.023	0.023	0.000	0.000	0.000	0.000
101	A	103	GLU	-1	-0.793	-0.914	19.675	-0.195	-0.195	0.000	0.000	0.000	0.000
102	A	104	PHE	0	-0.047	-0.030	17.181	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	105	PRO	0	0.009	0.003	17.376	-0.055	-0.055	0.000	0.000	0.000	0.000
104	A	106	SER	0	-0.038	-0.023	18.516	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	107	LEU	0	-0.057	-0.018	12.911	-0.036	-0.036	0.000	0.000	0.000	0.000
106	A	108	THR	0	0.001	0.002	10.941	-0.031	-0.031	0.000	0.000	0.000	0.000
107	A	109	ASP	-1	-0.878	-0.958	9.231	-0.581	-0.581	0.000	0.000	0.000	0.000
108	A	110	GLU	-1	-0.904	-0.961	6.519	-1.238	-1.238	0.000	0.000	0.000	0.000
109	A	111	GLN	0	0.014	0.014	6.311	-0.529	-0.529	0.000	0.000	0.000	0.000
110	A	112	LEU	0	-0.006	-0.011	8.762	-0.015	-0.015	0.000	0.000	0.000	0.000
111	A	113	GLU	-1	-0.997	-1.001	2.705	-7.342	-4.852	0.887	-1.395	-1.982	-0.019
112	A	114	GLN	0	0.035	0.030	3.113	0.365	0.836	0.053	-0.187	-0.337	-0.001
113	A	115	LEU	0	-0.008	0.005	6.472	0.410	0.410	0.000	0.000	0.000	0.000
114	A	116	SER	0	-0.065	-0.035	7.556	0.256	0.256	0.000	0.000	0.000	0.000
115	A	117	ILE	0	0.092	0.054	6.790	0.268	0.268	0.000	0.000	0.000	0.000
116	A	118	TYR	0	-0.023	-0.036	8.838	0.201	0.201	0.000	0.000	0.000	0.000
117	A	119	LEU	0	-0.060	-0.021	11.838	0.122	0.122	0.000	0.000	0.000	0.000
118	A	120	ASP	-1	-0.788	-0.908	10.679	-0.089	-0.089	0.000	0.000	0.000	0.000
119	A	121	GLU	-1	-0.896	-0.894	12.989	0.115	0.115	0.000	0.000	0.000	0.000
120	A	122	SER	0	-0.048	-0.026	14.801	0.001	0.001	0.000	0.000	0.000	0.000
121	A	123	TRP	0	0.008	-0.026	17.268	0.018	0.018	0.000	0.000	0.000	0.000
122	A	124	GLY	0	0.046	0.032	18.999	0.013	0.013	0.000	0.000	0.000	0.000
123	A	125	ASN	0	-0.035	-0.015	18.103	0.031	0.031	0.000	0.000	0.000	0.000
124	A	126	LYS	1	1.051	1.033	17.568	-0.236	-0.236	0.000	0.000	0.000	0.000
125	A	127	ARG	1	0.857	0.922	19.339	-0.181	-0.181	0.000	0.000	0.000	0.000
126	A	128	ARG	1	0.864	0.918	19.292	-0.074	-0.074	0.000	0.000	0.000	0.000
127	A	129	ILE	0	-0.035	0.016	23.344	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	130	ASP	-1	-0.823	-0.913	23.207	0.028	0.028	0.000	0.000	0.000	0.000
129	A	131	TYR	0	0.074	0.010	21.876	0.001	0.001	0.000	0.000	0.000	0.000
130	A	132	GLY	0	0.060	0.007	22.901	0.011	0.011	0.000	0.000	0.000	0.000
131	A	133	SER	0	0.064	0.027	23.351	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	134	GLY	0	0.008	0.011	19.774	-0.022	-0.022	0.000	0.000	0.000	0.000
133	A	135	HIS	0	-0.033	0.003	17.984	-0.031	-0.031	0.000	0.000	0.000	0.000
134	A	136	GLU	-1	-0.734	-0.863	18.981	-0.177	-0.177	0.000	0.000	0.000	0.000
135	A	137	LEU	0	-0.040	-0.022	17.953	-0.027	-0.027	0.000	0.000	0.000	0.000
136	A	138	ASN	0	0.023	0.000	14.923	-0.026	-0.026	0.000	0.000	0.000	0.000
137	A	139	PHE	0	0.064	0.043	15.751	-0.069	-0.069	0.000	0.000	0.000	0.000
138	A	140	MET	0	0.006	-0.002	17.579	-0.044	-0.044	0.000	0.000	0.000	0.000
139	A	141	CYS	0	-0.055	-0.011	13.904	-0.022	-0.022	0.000	0.000	0.000	0.000
140	A	142	LEU	0	0.066	0.028	13.847	-0.085	-0.085	0.000	0.000	0.000	0.000
141	A	143	LEU	0	-0.065	-0.039	14.871	-0.034	-0.034	0.000	0.000	0.000	0.000
142	A	144	TYR	0	-0.019	-0.028	15.138	0.034	0.034	0.000	0.000	0.000	0.000
143	A	145	GLY	0	0.065	0.034	13.211	-0.010	-0.010	0.000	0.000	0.000	0.000
144	A	146	LEU	0	-0.008	-0.010	13.995	-0.021	-0.021	0.000	0.000	0.000	0.000
145	A	147	TYR	0	-0.055	-0.022	16.084	0.011	0.011	0.000	0.000	0.000	0.000
146	A	148	SER	0	-0.068	-0.017	14.371	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	149	TYR	0	0.011	0.002	8.837	-0.094	-0.094	0.000	0.000	0.000	0.000
148	A	150	GLY	0	-0.039	-0.013	15.294	0.027	0.027	0.000	0.000	0.000	0.000
149	A	151	ILE	0	-0.023	0.003	17.306	0.048	0.048	0.000	0.000	0.000	0.000
150	A	152	PHE	0	0.003	0.013	19.532	0.040	0.040	0.000	0.000	0.000	0.000
151	A	153	ASN	0	0.043	0.024	22.124	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	154	LEU	0	0.049	0.013	23.906	0.020	0.020	0.000	0.000	0.000	0.000
153	A	155	SER	0	-0.028	-0.016	25.980	0.012	0.012	0.000	0.000	0.000	0.000
154	A	156	ASN	0	-0.044	-0.041	28.965	0.022	0.022	0.000	0.000	0.000	0.000
155	A	157	ASP	-1	-0.788	-0.862	25.424	-0.247	-0.247	0.000	0.000	0.000	0.000
156	A	158	SER	0	0.010	-0.028	26.957	0.013	0.013	0.000	0.000	0.000	0.000
157	A	159	THR	0	0.007	0.006	27.880	0.000	0.000	0.000	0.000	0.000	0.000
158	A	160	ASN	0	0.033	0.011	29.323	0.012	0.012	0.000	0.000	0.000	0.000
159	A	161	LEU	0	0.040	0.029	22.089	0.003	0.003	0.000	0.000	0.000	0.000
160	A	162	VAL	0	0.001	0.013	26.107	0.000	0.000	0.000	0.000	0.000	0.000
161	A	163	LEU	0	-0.032	-0.032	28.328	0.008	0.008	0.000	0.000	0.000	0.000
162	A	164	LYS	1	0.893	0.960	29.090	0.151	0.151	0.000	0.000	0.000	0.000
163	A	165	VAL	0	0.038	0.015	22.718	0.006	0.006	0.000	0.000	0.000	0.000
164	A	166	PHE	0	0.017	0.003	23.872	0.009	0.009	0.000	0.000	0.000	0.000
165	A	167	ILE	0	0.004	-0.004	25.983	0.012	0.012	0.000	0.000	0.000	0.000
166	A	168	GLU	-1	-0.928	-0.955	26.816	-0.102	-0.102	0.000	0.000	0.000	0.000
167	A	169	TYR	0	0.013	0.003	20.728	0.015	0.015	0.000	0.000	0.000	0.000
168	A	170	LEU	0	-0.009	0.005	25.284	0.013	0.013	0.000	0.000	0.000	0.000
169	A	171	LYS	1	0.924	0.962	27.819	0.106	0.106	0.000	0.000	0.000	0.000
170	A	172	ILE	0	-0.040	-0.014	24.303	0.012	0.012	0.000	0.000	0.000	0.000
171	A	173	MET	0	-0.008	0.035	21.971	0.017	0.017	0.000	0.000	0.000	0.000
172	A	174	ARG	1	0.925	0.959	26.759	0.083	0.083	0.000	0.000	0.000	0.000
173	A	175	ILE	0	-0.044	-0.013	29.182	0.010	0.010	0.000	0.000	0.000	0.000
174	A	176	LEU	0	-0.002	-0.005	23.516	0.011	0.011	0.000	0.000	0.000	0.000
175	A	177	GLU	-1	-0.818	-0.930	27.879	-0.053	-0.053	0.000	0.000	0.000	0.000
176	A	178	THR	0	-0.043	-0.023	29.611	0.009	0.009	0.000	0.000	0.000	0.000
177	A	179	LYS	1	0.843	0.938	29.512	0.023	0.023	0.000	0.000	0.000	0.000
178	A	180	TYR	0	0.005	-0.020	26.639	0.004	0.004	0.000	0.000	0.000	0.000
179	A	181	TRP	0	-0.039	-0.005	30.151	0.013	0.013	0.000	0.000	0.000	0.000
180	A	182	LEU	0	-0.001	0.011	24.949	0.007	0.007	0.000	0.000	0.000	0.000
181	A	183	GLU	-1	-0.881	-0.919	27.960	0.016	0.016	0.000	0.000	0.000	0.000
182	A	184	PRO	0	0.038	0.024	27.473	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	185	ALA	0	-0.022	0.003	24.255	0.007	0.007	0.000	0.000	0.000	0.000
184	A	186	GLY	0	-0.005	-0.010	26.114	0.007	0.007	0.000	0.000	0.000	0.000
185	A	187	SER	0	-0.053	-0.013	24.615	0.000	0.000	0.000	0.000	0.000	0.000
186	A	188	HIS	0	-0.062	-0.043	26.523	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	189	GLY	0	-0.017	-0.010	29.653	0.005	0.005	0.000	0.000	0.000	0.000
188	A	190	VAL	0	0.045	0.020	32.955	0.002	0.002	0.000	0.000	0.000	0.000
189	A	191	TRP	0	-0.029	-0.023	34.973	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	192	GLY	0	0.034	0.026	32.204	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	193	LEU	0	-0.042	-0.031	31.917	0.003	0.003	0.000	0.000	0.000	0.000
192	A	194	ASP	-1	-0.789	-0.842	31.429	-0.053	-0.053	0.000	0.000	0.000	0.000
193	A	195	ASP	-1	-0.879	-0.932	31.502	-0.031	-0.031	0.000	0.000	0.000	0.000
194	A	196	TYR	0	-0.104	-0.096	27.576	0.001	0.001	0.000	0.000	0.000	0.000
195	A	197	HIS	0	-0.087	-0.055	25.678	-0.019	-0.019	0.000	0.000	0.000	0.000
196	A	198	PHE	0	-0.021	-0.021	26.933	0.007	0.007	0.000	0.000	0.000	0.000
197	A	199	LEU	0	-0.036	-0.041	23.668	0.003	0.003	0.000	0.000	0.000	0.000
198	A	200	PRO	0	0.006	0.006	27.733	0.000	0.000	0.000	0.000	0.000	0.000
199	A	201	PHE	0	0.018	0.016	30.670	0.001	0.001	0.000	0.000	0.000	0.000
200	A	202	LEU	0	0.001	-0.007	28.912	0.003	0.003	0.000	0.000	0.000	0.000
201	A	203	PHE	0	0.073	0.026	25.792	0.005	0.005	0.000	0.000	0.000	0.000
202	A	204	GLY	0	0.004	-0.001	31.745	0.004	0.004	0.000	0.000	0.000	0.000
203	A	205	ALA	0	-0.040	-0.025	34.727	0.006	0.006	0.000	0.000	0.000	0.000
204	A	206	PHE	0	-0.025	-0.011	33.077	0.003	0.003	0.000	0.000	0.000	0.000
205	A	207	GLN	0	-0.010	0.009	34.943	0.007	0.007	0.000	0.000	0.000	0.000
206	A	208	LEU	0	-0.051	-0.021	37.348	0.004	0.004	0.000	0.000	0.000	0.000
207	A	209	THR	0	-0.059	-0.053	38.716	0.005	0.005	0.000	0.000	0.000	0.000
208	A	210	THR	0	-0.011	-0.018	41.232	0.003	0.003	0.000	0.000	0.000	0.000
209	A	211	HIS	0	0.002	0.040	43.698	0.005	0.005	0.000	0.000	0.000	0.000
210	A	212	LYN	0	-0.002	-0.008	45.779	0.002	0.002	0.000	0.000	0.000	0.000
211	A	213	HIS	0	-0.027	-0.026	48.403	0.004	0.004	0.000	0.000	0.000	0.000
212	A	214	LEU	0	0.020	0.030	44.041	0.002	0.002	0.000	0.000	0.000	0.000
213	A	215	LYS	1	0.882	0.931	46.391	0.054	0.054	0.000	0.000	0.000	0.000
214	A	216	PRO	0	0.054	0.040	43.083	0.001	0.001	0.000	0.000	0.000	0.000
215	A	217	ILE	0	0.042	0.011	44.538	0.001	0.001	0.000	0.000	0.000	0.000
216	A	218	SER	0	-0.033	-0.027	46.003	0.002	0.002	0.000	0.000	0.000	0.000
217	A	219	ILE	0	-0.038	-0.009	41.427	0.001	0.001	0.000	0.000	0.000	0.000
218	A	220	HIS	0	-0.019	-0.013	44.612	0.002	0.002	0.000	0.000	0.000	0.000
219	A	221	ASN	0	-0.038	-0.003	47.522	0.003	0.003	0.000	0.000	0.000	0.000
220	A	222	ASN	0	0.053	-0.004	47.565	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	223	GLU	-1	-0.868	-0.922	47.840	-0.033	-0.033	0.000	0.000	0.000	0.000
222	A	224	LEU	0	-0.050	-0.021	47.135	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	225	VAL	0	-0.027	-0.011	42.708	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	226	GLU	-1	-0.948	-0.983	43.731	-0.041	-0.041	0.000	0.000	0.000	0.000
225	A	227	MET	0	-0.034	0.010	45.092	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	228	PHE	0	-0.005	-0.035	42.666	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	229	ALA	0	0.016	0.028	40.458	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	230	HIS	0	0.002	-0.001	38.206	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	231	ARG	1	0.814	0.905	38.402	0.063	0.063	0.000	0.000	0.000	0.000
230	A	232	TYR	0	0.072	0.035	38.037	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	233	LEU	0	0.056	0.039	31.474	0.006	0.006	0.000	0.000	0.000	0.000
232	A	234	TYR	0	-0.017	-0.009	35.305	0.006	0.006	0.000	0.000	0.000	0.000
233	A	235	PHE	0	0.006	-0.014	36.976	0.005	0.005	0.000	0.000	0.000	0.000
234	A	236	GLY	0	0.030	0.040	36.817	0.005	0.005	0.000	0.000	0.000	0.000
235	A	237	CYS	0	-0.066	-0.020	33.446	0.004	0.004	0.000	0.000	0.000	0.000
236	A	238	ILE	0	0.064	0.039	36.070	0.005	0.005	0.000	0.000	0.000	0.000
237	A	239	ALA	0	-0.010	0.002	39.487	0.005	0.005	0.000	0.000	0.000	0.000
238	A	240	PHE	0	-0.038	-0.040	33.524	0.004	0.004	0.000	0.000	0.000	0.000
239	A	241	ILE	0	0.003	0.007	35.907	0.005	0.005	0.000	0.000	0.000	0.000
240	A	242	ASN	0	-0.017	-0.037	38.954	0.005	0.005	0.000	0.000	0.000	0.000
241	A	243	LYS	1	0.871	0.950	39.474	0.038	0.038	0.000	0.000	0.000	0.000
242	A	244	VAL	0	0.063	0.022	37.414	0.003	0.003	0.000	0.000	0.000	0.000
243	A	245	LYS	1	0.874	0.977	40.885	0.032	0.032	0.000	0.000	0.000	0.000
244	A	246	SER	0	0.037	0.017	43.426	0.000	0.000	0.000	0.000	0.000	0.000
245	A	247	SER	0	-0.057	-0.044	46.371	0.002	0.002	0.000	0.000	0.000	0.000
246	A	248	ALA	0	0.001	0.034	46.314	0.001	0.001	0.000	0.000	0.000	0.000
247	A	249	SER	0	0.024	-0.017	46.744	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	250	LEU	0	0.039	0.021	40.790	0.001	0.001	0.000	0.000	0.000	0.000
249	A	251	ARG	1	0.898	0.975	42.784	0.025	0.025	0.000	0.000	0.000	0.000
250	A	252	TRP	0	-0.048	-0.036	43.038	0.001	0.001	0.000	0.000	0.000	0.000
251	A	253	HIS	0	-0.046	-0.010	36.350	0.000	0.000	0.000	0.000	0.000	0.000
252	A	254	SER	0	0.027	-0.036	36.857	0.000	0.000	0.000	0.000	0.000	0.000
253	A	255	PRO	0	0.021	-0.002	39.481	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	256	MET	0	-0.005	0.018	35.997	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	257	LEU	0	0.029	0.019	36.273	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	258	ASP	-1	-0.868	-0.958	39.495	-0.033	-0.033	0.000	0.000	0.000	0.000
257	A	259	ASP	-1	-0.831	-0.881	41.805	-0.034	-0.034	0.000	0.000	0.000	0.000
258	A	260	ILE	0	-0.084	-0.034	38.036	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	261	SER	0	-0.082	-0.078	41.512	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	262	GLY	0	0.030	0.011	44.165	0.001	0.001	0.000	0.000	0.000	0.000
261	A	263	VAL	0	-0.050	-0.008	42.197	0.000	0.000	0.000	0.000	0.000	0.000
262	A	264	LYS	1	0.945	0.949	45.431	0.046	0.046	0.000	0.000	0.000	0.000
263	A	265	THR	0	-0.003	0.000	44.826	0.000	0.000	0.000	0.000	0.000	0.000
264	A	266	TRP	0	0.116	0.056	39.706	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	267	SER	0	0.038	0.008	40.291	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	268	LYS	1	0.920	0.970	40.156	0.063	0.063	0.000	0.000	0.000	0.000
267	A	269	VAL	0	0.003	0.011	37.887	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	270	ALA	0	0.032	0.010	35.854	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	271	GLU	-1	-0.912	-0.961	34.974	-0.090	-0.090	0.000	0.000	0.000	0.000
270	A	272	GLY	0	-0.053	-0.023	35.340	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	273	MET	0	0.025	0.012	32.195	0.000	0.000	0.000	0.000	0.000	0.000
272	A	274	ILE	0	0.068	0.042	30.012	-0.006	-0.006	0.000	0.000	0.000	0.000
273	A	275	LYS	1	0.889	0.961	30.399	0.075	0.075	0.000	0.000	0.000	0.000
274	A	276	MET	0	0.013	0.007	31.179	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	277	TYR	0	0.092	0.056	23.008	-0.005	-0.005	0.000	0.000	0.000	0.000
276	A	278	LYS	1	0.900	0.938	26.558	0.138	0.138	0.000	0.000	0.000	0.000
277	A	279	ALA	0	-0.006	-0.018	26.549	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	280	GLU	-1	-0.919	-0.983	27.829	-0.051	-0.051	0.000	0.000	0.000	0.000
279	A	281	VAL	0	-0.019	-0.011	22.750	0.007	0.007	0.000	0.000	0.000	0.000
280	A	282	LEU	0	-0.067	-0.027	20.728	0.000	0.000	0.000	0.000	0.000	0.000
281	A	283	SER	0	0.058	0.041	22.726	-0.015	-0.015	0.000	0.000	0.000	0.000
282	A	284	LYS	1	0.937	0.994	23.429	0.059	0.059	0.000	0.000	0.000	0.000
283	A	285	LEU	0	0.064	0.031	20.071	-0.005	-0.005	0.000	0.000	0.000	0.000
284	A	286	PRO	0	-0.026	-0.023	20.332	-0.005	-0.005	0.000	0.000	0.000	0.000
285	A	287	ILE	0	0.038	0.031	19.671	0.011	0.011	0.000	0.000	0.000	0.000
286	A	288	MET	0	0.053	0.024	18.057	-0.017	-0.017	0.000	0.000	0.000	0.000
287	A	289	GLN	0	-0.086	-0.045	15.809	0.002	0.002	0.000	0.000	0.000	0.000
288	A	290	HIS	0	-0.099	-0.069	14.383	0.065	0.065	0.000	0.000	0.000	0.000
289	A	291	PHE	0	0.002	0.007	13.652	-0.011	-0.011	0.000	0.000	0.000	0.000
290	A	292	TYR	0	0.029	0.000	8.048	0.185	0.185	0.000	0.000	0.000	0.000
291	A	293	PHE	0	-0.051	-0.023	9.243	-0.010	-0.010	0.000	0.000	0.000	0.000
292	A	294	SER	0	0.045	0.024	6.532	-0.245	-0.245	0.000	0.000	0.000	0.000
293	A	295	GLU	-1	-0.950	-0.991	6.323	-1.118	-1.118	0.000	0.000	0.000	0.000
294	A	296	PHE	0	0.028	0.026	7.901	0.355	0.355	0.000	0.000	0.000	0.000
295	A	297	LEU	0	-0.087	-0.046	10.363	0.269	0.269	0.000	0.000	0.000	0.000
296	A	298	PRO	0	0.056	0.045	10.355	-0.015	-0.015	0.000	0.000	0.000	0.000
297	A	299	CYS	0	-0.016	0.001	10.258	0.172	0.172	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:PRO)