FMO DATABASE

FMODB ID: M934Z

Calculation Name: 3LJN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3LJN

Chain ID: A

ChEMBL ID:

UniProt ID: E9ADW8

Base Structure: X-ray

Registration Date: 2023-09-26

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	304
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4150091.159576
FMO2-HF: Nuclear repulsion	4027947.85273
FMO2-HF: Total energy	-122143.306846
FMO2-MP2: Total energy	-122490.387173

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:12:SER)

Summations of interaction energy for fragment #1(A:12:SER)

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.
-0.945	-0.515	7.6	-3.657	-4.372	-0.001

Interaction energy analysis for fragmet #1(A:12:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.016 / q_NPA : -0.017

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	14	ASP	-1	-0.901	-0.964	3.477	1.181	3.027	0.048	-0.739	-1.154	0.003
4	A	15	GLU	-1	-0.877	-0.931	1.743	-4.024	-5.672	7.535	-3.014	-2.873	-0.004
5	A	16	ASN	0	-0.030	-0.020	3.328	0.454	0.686	0.017	0.096	-0.345	0.000
6	A	17	MET	0	-0.013	0.009	5.972	0.241	0.241	0.000	0.000	0.000	0.000
7	A	18	GLU	-1	-0.912	-0.964	6.891	0.199	0.199	0.000	0.000	0.000	0.000
8	A	19	LYS	1	0.801	0.885	5.891	1.178	1.178	0.000	0.000	0.000	0.000
9	A	20	ILE	0	0.031	0.019	10.025	0.081	0.081	0.000	0.000	0.000	0.000
10	A	21	HIS	0	-0.016	-0.014	11.824	0.103	0.103	0.000	0.000	0.000	0.000
11	A	22	VAL	0	-0.031	-0.014	12.720	0.039	0.039	0.000	0.000	0.000	0.000
12	A	23	ALA	0	0.004	0.009	14.309	0.024	0.024	0.000	0.000	0.000	0.000
13	A	24	ALA	0	0.010	-0.001	16.040	0.021	0.021	0.000	0.000	0.000	0.000
14	A	25	ARG	1	0.908	0.959	17.433	0.076	0.076	0.000	0.000	0.000	0.000
15	A	26	LYS	1	0.859	0.936	17.269	0.103	0.103	0.000	0.000	0.000	0.000
16	A	27	GLY	0	0.073	0.042	20.731	0.007	0.007	0.000	0.000	0.000	0.000
17	A	28	GLN	0	-0.057	-0.028	18.077	0.002	0.002	0.000	0.000	0.000	0.000
18	A	29	THR	0	0.055	0.018	19.125	-0.022	-0.022	0.000	0.000	0.000	0.000
19	A	30	ASP	-1	-0.921	-0.947	20.364	-0.151	-0.151	0.000	0.000	0.000	0.000
20	A	31	GLU	-1	-0.770	-0.858	14.004	-0.288	-0.288	0.000	0.000	0.000	0.000
21	A	32	VAL	0	0.003	-0.009	15.685	-0.038	-0.038	0.000	0.000	0.000	0.000
22	A	33	ARG	1	0.833	0.896	16.415	0.126	0.126	0.000	0.000	0.000	0.000
23	A	34	ARG	1	0.835	0.901	12.301	0.293	0.293	0.000	0.000	0.000	0.000
24	A	35	LEU	0	-0.026	-0.013	10.345	-0.029	-0.029	0.000	0.000	0.000	0.000
25	A	36	ILE	0	0.014	0.006	13.004	-0.063	-0.063	0.000	0.000	0.000	0.000
26	A	37	GLU	-1	-0.858	-0.900	15.410	-0.184	-0.184	0.000	0.000	0.000	0.000
27	A	38	THR	0	-0.111	-0.057	12.528	0.015	0.015	0.000	0.000	0.000	0.000
28	A	39	GLY	0	-0.001	0.004	12.101	-0.022	-0.022	0.000	0.000	0.000	0.000
29	A	40	VAL	0	-0.034	-0.009	8.882	-0.158	-0.158	0.000	0.000	0.000	0.000
30	A	41	SER	0	-0.010	-0.012	10.638	0.171	0.171	0.000	0.000	0.000	0.000
31	A	42	PRO	0	0.072	0.015	12.692	-0.027	-0.027	0.000	0.000	0.000	0.000
32	A	43	THR	0	-0.064	-0.018	15.466	0.019	0.019	0.000	0.000	0.000	0.000
33	A	44	ILE	0	-0.005	0.017	8.001	0.036	0.036	0.000	0.000	0.000	0.000
34	A	45	GLN	0	0.036	0.008	12.505	0.109	0.109	0.000	0.000	0.000	0.000
35	A	46	ASN	0	0.060	0.038	11.529	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	47	ARG	1	0.983	0.969	12.971	-0.149	-0.149	0.000	0.000	0.000	0.000
37	A	48	PHE	0	-0.066	-0.029	14.552	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	49	GLY	0	0.076	0.043	16.452	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	50	CYS	0	-0.061	-0.011	16.527	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	51	THR	0	0.043	-0.002	15.542	-0.023	-0.023	0.000	0.000	0.000	0.000
41	A	52	ALA	0	0.064	0.018	15.408	0.031	0.031	0.000	0.000	0.000	0.000
42	A	53	LEU	0	0.076	0.037	17.018	0.024	0.024	0.000	0.000	0.000	0.000
43	A	54	HIS	0	0.015	0.025	19.906	0.009	0.009	0.000	0.000	0.000	0.000
44	A	55	LEU	0	-0.022	-0.019	16.304	0.019	0.019	0.000	0.000	0.000	0.000
45	A	56	ALA	0	0.001	-0.004	20.447	0.011	0.011	0.000	0.000	0.000	0.000
46	A	57	CYS	0	-0.031	-0.017	22.289	0.009	0.009	0.000	0.000	0.000	0.000
47	A	58	LYS	1	0.916	0.971	22.375	0.051	0.051	0.000	0.000	0.000	0.000
48	A	59	PHE	0	-0.045	-0.041	21.246	0.012	0.012	0.000	0.000	0.000	0.000
49	A	60	GLY	0	0.001	0.031	25.156	0.004	0.004	0.000	0.000	0.000	0.000
50	A	61	CYS	0	-0.048	-0.026	22.459	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	62	VAL	0	0.096	0.046	25.580	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	63	ASP	-1	-0.876	-0.934	26.583	-0.092	-0.092	0.000	0.000	0.000	0.000
53	A	64	THR	0	-0.044	-0.051	20.356	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	65	ALA	0	0.003	0.012	22.823	-0.015	-0.015	0.000	0.000	0.000	0.000
55	A	66	LYS	1	0.847	0.919	24.680	0.082	0.082	0.000	0.000	0.000	0.000
56	A	67	TYR	0	0.008	0.005	19.461	-0.011	-0.011	0.000	0.000	0.000	0.000
57	A	68	LEU	0	0.028	0.010	17.892	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	69	ALA	0	-0.012	0.000	21.879	-0.010	-0.010	0.000	0.000	0.000	0.000
59	A	70	SER	0	-0.046	-0.025	24.827	0.001	0.001	0.000	0.000	0.000	0.000
60	A	71	VAL	0	-0.059	-0.031	19.490	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	72	GLY	0	-0.010	-0.016	19.999	-0.021	-0.021	0.000	0.000	0.000	0.000
62	A	73	GLU	-1	-0.853	-0.890	21.016	-0.128	-0.128	0.000	0.000	0.000	0.000
63	A	74	VAL	0	-0.025	-0.019	19.966	-0.021	-0.021	0.000	0.000	0.000	0.000
64	A	75	HIS	0	-0.035	-0.018	20.183	0.023	0.023	0.000	0.000	0.000	0.000
65	A	76	SER	0	-0.016	-0.004	18.857	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	77	LEU	0	-0.006	-0.007	21.009	0.004	0.004	0.000	0.000	0.000	0.000
67	A	78	TRP	0	-0.037	-0.018	20.077	0.001	0.001	0.000	0.000	0.000	0.000
68	A	79	HIS	0	-0.017	-0.020	22.530	0.003	0.003	0.000	0.000	0.000	0.000
69	A	80	GLY	0	0.050	0.024	25.017	0.003	0.003	0.000	0.000	0.000	0.000
70	A	81	GLN	0	-0.034	-0.020	25.764	0.000	0.000	0.000	0.000	0.000	0.000
71	A	82	LYS	1	0.901	0.933	24.357	0.110	0.110	0.000	0.000	0.000	0.000
72	A	83	PRO	0	0.000	-0.017	22.756	0.009	0.009	0.000	0.000	0.000	0.000
73	A	84	ILE	0	0.076	0.043	25.503	0.004	0.004	0.000	0.000	0.000	0.000
74	A	85	HIS	0	0.008	-0.006	28.984	0.003	0.003	0.000	0.000	0.000	0.000
75	A	86	LEU	0	-0.038	-0.025	24.247	0.005	0.005	0.000	0.000	0.000	0.000
76	A	87	ALA	0	0.014	0.013	28.450	0.004	0.004	0.000	0.000	0.000	0.000
77	A	88	VAL	0	-0.017	-0.002	29.826	0.004	0.004	0.000	0.000	0.000	0.000
78	A	89	MET	0	0.001	0.002	31.391	0.003	0.003	0.000	0.000	0.000	0.000
79	A	90	ALA	0	-0.011	0.009	29.965	0.004	0.004	0.000	0.000	0.000	0.000
80	A	91	ASN	0	-0.025	-0.011	32.110	0.000	0.000	0.000	0.000	0.000	0.000
81	A	92	LYS	1	0.962	0.992	31.696	0.054	0.054	0.000	0.000	0.000	0.000
82	A	93	THR	0	0.067	0.008	33.624	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	94	ASP	-1	-0.880	-0.935	33.529	-0.061	-0.061	0.000	0.000	0.000	0.000
84	A	95	LEU	0	-0.034	-0.018	27.213	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	96	VAL	0	0.017	0.002	30.449	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	97	VAL	0	0.015	0.013	32.733	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	98	ALA	0	-0.013	0.000	29.458	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	99	LEU	0	-0.010	-0.003	26.222	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	100	VAL	0	0.028	0.011	29.402	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	101	GLU	-1	-0.931	-0.963	32.345	-0.074	-0.074	0.000	0.000	0.000	0.000
91	A	102	GLY	0	0.030	0.009	28.163	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	103	ALA	0	-0.031	-0.016	28.336	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	104	LYS	1	0.938	0.964	29.324	0.073	0.073	0.000	0.000	0.000	0.000
94	A	105	GLU	-1	-0.937	-0.961	29.663	-0.100	-0.100	0.000	0.000	0.000	0.000
95	A	106	ARG	1	0.792	0.882	24.417	0.141	0.141	0.000	0.000	0.000	0.000
96	A	107	GLY	0	0.000	0.007	28.332	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	108	GLN	0	-0.022	0.007	28.717	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	109	MET	0	-0.001	-0.001	31.274	0.003	0.003	0.000	0.000	0.000	0.000
99	A	110	PRO	0	0.045	0.002	34.097	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	111	GLU	-1	-0.859	-0.916	35.435	-0.062	-0.062	0.000	0.000	0.000	0.000
101	A	112	SER	0	-0.029	-0.001	32.411	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	113	LEU	0	0.000	0.001	28.885	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	114	LEU	0	-0.026	-0.038	32.131	0.000	0.000	0.000	0.000	0.000	0.000
104	A	115	ASN	0	-0.073	-0.031	34.727	0.007	0.007	0.000	0.000	0.000	0.000
105	A	116	GLU	-1	-0.800	-0.870	28.354	-0.102	-0.102	0.000	0.000	0.000	0.000
106	A	117	CYS	0	-0.064	-0.028	32.415	0.006	0.006	0.000	0.000	0.000	0.000
107	A	118	ASP	-1	-0.834	-0.907	30.143	-0.055	-0.055	0.000	0.000	0.000	0.000
108	A	119	GLU	-1	-0.857	-0.936	28.291	-0.068	-0.068	0.000	0.000	0.000	0.000
109	A	120	ARG	1	0.892	0.952	29.186	0.043	0.043	0.000	0.000	0.000	0.000
110	A	121	GLU	-1	-0.790	-0.871	31.755	-0.026	-0.026	0.000	0.000	0.000	0.000
111	A	122	VAL	0	-0.064	-0.032	34.497	0.002	0.002	0.000	0.000	0.000	0.000
112	A	123	ASN	0	-0.015	-0.026	37.140	0.000	0.000	0.000	0.000	0.000	0.000
113	A	124	GLU	-1	-0.898	-0.942	40.207	-0.014	-0.014	0.000	0.000	0.000	0.000
114	A	125	ILE	0	-0.085	-0.018	39.225	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	126	GLY	0	0.018	0.000	39.634	0.000	0.000	0.000	0.000	0.000	0.000
116	A	127	SER	0	-0.019	-0.004	40.931	0.002	0.002	0.000	0.000	0.000	0.000
117	A	128	HIS	0	-0.013	0.012	43.999	0.002	0.002	0.000	0.000	0.000	0.000
118	A	129	VAL	0	0.037	0.002	43.990	0.000	0.000	0.000	0.000	0.000	0.000
119	A	130	LYS	1	0.796	0.871	43.031	0.028	0.028	0.000	0.000	0.000	0.000
120	A	131	HIS	0	-0.028	-0.009	38.911	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	132	CYS	0	-0.052	-0.034	38.735	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	133	LYS	1	0.895	0.925	35.717	0.028	0.028	0.000	0.000	0.000	0.000
123	A	134	GLY	0	-0.006	-0.003	34.073	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	135	GLN	0	0.046	0.030	34.414	0.004	0.004	0.000	0.000	0.000	0.000
125	A	136	THR	0	0.037	0.010	34.472	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	137	ALA	0	0.022	-0.015	33.687	0.003	0.003	0.000	0.000	0.000	0.000
127	A	138	LEU	0	0.058	0.033	35.686	0.002	0.002	0.000	0.000	0.000	0.000
128	A	139	HIS	0	-0.015	0.003	39.008	0.001	0.001	0.000	0.000	0.000	0.000
129	A	140	TRP	0	-0.012	-0.019	34.101	0.004	0.004	0.000	0.000	0.000	0.000
130	A	141	CYS	0	-0.032	-0.007	37.890	0.002	0.002	0.000	0.000	0.000	0.000
131	A	142	VAL	0	0.002	0.013	40.068	0.002	0.002	0.000	0.000	0.000	0.000
132	A	143	GLY	0	-0.015	-0.013	41.859	0.002	0.002	0.000	0.000	0.000	0.000
133	A	144	LEU	0	-0.087	-0.039	36.935	0.002	0.002	0.000	0.000	0.000	0.000
134	A	145	GLY	0	0.030	0.023	41.570	0.001	0.001	0.000	0.000	0.000	0.000
135	A	146	PRO	0	0.058	0.000	44.031	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	147	GLU	-1	-0.936	-0.952	40.832	-0.028	-0.028	0.000	0.000	0.000	0.000
137	A	148	TYR	0	-0.067	-0.047	35.520	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	149	LEU	0	0.023	0.011	41.509	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	150	GLU	-1	-0.816	-0.898	41.589	-0.038	-0.038	0.000	0.000	0.000	0.000
140	A	151	MET	0	-0.012	0.003	36.563	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	152	ILE	0	0.015	0.007	40.102	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	153	LYS	1	0.861	0.927	42.385	0.036	0.036	0.000	0.000	0.000	0.000
143	A	154	ILE	0	0.013	0.000	38.262	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	155	LEU	0	-0.017	-0.014	35.878	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	156	VAL	0	0.010	0.005	39.649	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	157	GLN	0	-0.049	-0.033	42.853	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	158	LEU	0	-0.054	-0.016	36.439	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	159	GLY	0	0.016	0.015	39.581	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	160	ALA	0	-0.046	-0.015	38.592	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	161	SER	0	0.030	0.000	40.006	0.004	0.004	0.000	0.000	0.000	0.000
151	A	162	PRO	0	0.048	0.005	42.538	0.000	0.000	0.000	0.000	0.000	0.000
152	A	163	THR	0	-0.014	-0.005	44.621	0.002	0.002	0.000	0.000	0.000	0.000
153	A	164	ALA	0	0.009	0.004	39.418	0.000	0.000	0.000	0.000	0.000	0.000
154	A	165	LYS	1	0.788	0.879	40.451	0.038	0.038	0.000	0.000	0.000	0.000
155	A	166	ASP	-1	-0.770	-0.858	38.315	-0.039	-0.039	0.000	0.000	0.000	0.000
156	A	167	LYS	1	0.834	0.883	31.507	0.058	0.058	0.000	0.000	0.000	0.000
157	A	168	ALA	0	-0.060	-0.018	38.472	0.002	0.002	0.000	0.000	0.000	0.000
158	A	169	ASP	-1	-0.826	-0.898	41.682	-0.035	-0.035	0.000	0.000	0.000	0.000
159	A	170	GLU	-1	-0.764	-0.872	43.094	-0.026	-0.026	0.000	0.000	0.000	0.000
160	A	171	THR	0	0.022	-0.006	43.021	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	172	PRO	0	-0.034	-0.016	41.878	0.002	0.002	0.000	0.000	0.000	0.000
162	A	173	LEU	0	0.041	0.027	44.512	0.002	0.002	0.000	0.000	0.000	0.000
163	A	174	MET	0	0.018	0.040	47.425	0.001	0.001	0.000	0.000	0.000	0.000
164	A	175	ARG	1	0.785	0.888	40.538	0.034	0.034	0.000	0.000	0.000	0.000
165	A	176	ALA	0	0.014	0.008	46.567	0.001	0.001	0.000	0.000	0.000	0.000
166	A	177	MET	0	0.007	0.016	48.464	0.001	0.001	0.000	0.000	0.000	0.000
167	A	178	GLU	-1	-0.854	-0.899	47.215	-0.023	-0.023	0.000	0.000	0.000	0.000
168	A	179	PHE	0	-0.057	-0.047	43.492	0.001	0.001	0.000	0.000	0.000	0.000
169	A	180	ARG	1	0.918	0.967	49.474	0.019	0.019	0.000	0.000	0.000	0.000
170	A	181	ASN	0	-0.026	-0.011	46.675	0.001	0.001	0.000	0.000	0.000	0.000
171	A	182	ARG	1	0.877	0.923	50.667	0.019	0.019	0.000	0.000	0.000	0.000
172	A	183	GLU	-1	-0.900	-0.948	50.530	-0.024	-0.024	0.000	0.000	0.000	0.000
173	A	184	ALA	0	-0.020	-0.006	46.758	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	185	LEU	0	-0.002	-0.009	48.499	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	186	ASP	-1	-0.843	-0.924	50.634	-0.024	-0.024	0.000	0.000	0.000	0.000
176	A	187	LEU	0	0.015	0.022	46.323	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	188	MET	0	-0.066	-0.023	45.791	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	189	MET	0	-0.032	-0.017	48.394	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	190	ASP	-1	-0.871	-0.909	51.673	-0.026	-0.026	0.000	0.000	0.000	0.000
180	A	191	THR	0	-0.105	-0.060	46.166	0.000	0.000	0.000	0.000	0.000	0.000
181	A	192	VAL	0	-0.029	-0.005	47.040	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	193	PRO	0	0.013	0.018	45.719	0.002	0.002	0.000	0.000	0.000	0.000
183	A	194	SER	0	-0.044	-0.023	48.507	0.002	0.002	0.000	0.000	0.000	0.000
184	A	195	LYS	1	0.936	0.957	50.131	0.033	0.033	0.000	0.000	0.000	0.000
185	A	196	SER	0	0.037	0.016	51.378	0.002	0.002	0.000	0.000	0.000	0.000
186	A	197	SER	0	-0.041	-0.020	46.093	0.000	0.000	0.000	0.000	0.000	0.000
187	A	198	LEU	0	-0.028	-0.003	46.608	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	199	ARG	1	0.827	0.874	44.925	0.039	0.039	0.000	0.000	0.000	0.000
189	A	200	LEU	0	0.006	-0.006	48.464	0.000	0.000	0.000	0.000	0.000	0.000
190	A	201	ASP	-1	-0.739	-0.842	49.258	-0.033	-0.033	0.000	0.000	0.000	0.000
191	A	202	TYR	0	-0.096	-0.045	42.718	0.000	0.000	0.000	0.000	0.000	0.000
192	A	203	ALA	0	0.052	0.025	48.704	0.001	0.001	0.000	0.000	0.000	0.000
193	A	204	ASN	0	-0.010	-0.001	47.487	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	205	LYS	1	0.855	0.908	44.593	0.027	0.027	0.000	0.000	0.000	0.000
195	A	206	GLN	0	-0.043	-0.019	48.057	0.000	0.000	0.000	0.000	0.000	0.000
196	A	207	GLY	0	0.084	0.046	51.073	0.001	0.001	0.000	0.000	0.000	0.000
197	A	208	ASN	0	-0.057	-0.018	52.493	0.000	0.000	0.000	0.000	0.000	0.000
198	A	209	SER	0	0.091	0.012	51.987	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	210	HIS	0	-0.013	-0.039	48.631	0.001	0.001	0.000	0.000	0.000	0.000
200	A	211	LEU	0	0.020	0.015	53.632	0.001	0.001	0.000	0.000	0.000	0.000
201	A	212	HIS	0	0.026	0.045	55.896	0.000	0.000	0.000	0.000	0.000	0.000
202	A	213	TRP	0	-0.042	-0.027	49.866	0.001	0.001	0.000	0.000	0.000	0.000
203	A	214	ALA	0	0.060	0.022	55.752	0.000	0.000	0.000	0.000	0.000	0.000
204	A	215	ILE	0	0.005	0.006	57.741	0.001	0.001	0.000	0.000	0.000	0.000
205	A	216	LEU	0	-0.009	-0.005	56.857	0.001	0.001	0.000	0.000	0.000	0.000
206	A	217	ILE	0	-0.085	-0.038	53.788	0.000	0.000	0.000	0.000	0.000	0.000
207	A	218	ASN	0	-0.015	0.005	58.311	0.000	0.000	0.000	0.000	0.000	0.000
208	A	219	TRP	0	-0.047	-0.043	53.404	0.000	0.000	0.000	0.000	0.000	0.000
209	A	220	GLU	-1	-0.792	-0.922	60.202	-0.016	-0.016	0.000	0.000	0.000	0.000
210	A	221	ASP	-1	-0.820	-0.914	60.992	-0.019	-0.019	0.000	0.000	0.000	0.000
211	A	222	VAL	0	-0.013	-0.017	55.614	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	223	ALA	0	0.019	0.003	58.488	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	224	MET	0	0.021	0.019	60.259	0.000	0.000	0.000	0.000	0.000	0.000
214	A	225	ARG	1	0.882	0.928	56.054	0.024	0.024	0.000	0.000	0.000	0.000
215	A	226	PHE	0	-0.008	-0.016	52.917	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	227	VAL	0	0.015	0.003	57.964	0.000	0.000	0.000	0.000	0.000	0.000
217	A	228	GLU	-1	-0.956	-0.977	61.123	-0.021	-0.021	0.000	0.000	0.000	0.000
218	A	229	MET	0	-0.101	-0.044	54.451	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	230	GLY	0	-0.039	-0.012	57.033	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	231	ILE	0	-0.066	-0.021	54.811	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	232	ASP	-1	-0.823	-0.921	56.898	-0.021	-0.021	0.000	0.000	0.000	0.000
222	A	233	VAL	0	-0.030	-0.023	58.771	0.000	0.000	0.000	0.000	0.000	0.000
223	A	234	ASN	0	-0.019	-0.028	60.833	0.002	0.002	0.000	0.000	0.000	0.000
224	A	235	MET	0	-0.023	0.009	54.938	0.000	0.000	0.000	0.000	0.000	0.000
225	A	236	GLU	-1	-0.903	-0.946	58.270	-0.018	-0.018	0.000	0.000	0.000	0.000
226	A	237	ASP	-1	-0.889	-0.947	56.116	-0.019	-0.019	0.000	0.000	0.000	0.000
227	A	238	ASN	0	0.004	-0.028	52.074	0.000	0.000	0.000	0.000	0.000	0.000
228	A	239	GLU	-1	-1.037	-1.001	56.417	-0.016	-0.016	0.000	0.000	0.000	0.000
229	A	240	HIS	0	-0.081	-0.047	59.706	0.001	0.001	0.000	0.000	0.000	0.000
230	A	241	THR	0	-0.021	-0.002	60.700	0.001	0.001	0.000	0.000	0.000	0.000
231	A	242	VAL	0	0.049	0.039	60.617	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	243	PRO	0	0.023	0.011	59.843	0.001	0.001	0.000	0.000	0.000	0.000
233	A	244	LEU	0	0.037	0.025	62.547	0.001	0.001	0.000	0.000	0.000	0.000
234	A	245	TYR	0	0.001	-0.029	65.264	0.001	0.001	0.000	0.000	0.000	0.000
235	A	246	LEU	0	0.017	0.003	60.063	0.001	0.001	0.000	0.000	0.000	0.000
236	A	247	SER	0	-0.021	-0.021	64.494	0.000	0.000	0.000	0.000	0.000	0.000
237	A	248	VAL	0	0.012	0.012	66.347	0.000	0.000	0.000	0.000	0.000	0.000
238	A	249	ARG	1	0.891	0.936	63.190	0.015	0.015	0.000	0.000	0.000	0.000
239	A	250	ALA	0	0.006	0.001	64.830	0.000	0.000	0.000	0.000	0.000	0.000
240	A	251	ALA	0	-0.027	-0.018	66.851	0.000	0.000	0.000	0.000	0.000	0.000
241	A	252	MET	0	-0.024	0.008	63.280	0.000	0.000	0.000	0.000	0.000	0.000
242	A	253	VAL	0	0.043	0.027	68.913	0.000	0.000	0.000	0.000	0.000	0.000
243	A	254	LEU	0	-0.014	-0.021	69.294	0.000	0.000	0.000	0.000	0.000	0.000
244	A	255	LEU	0	0.058	0.031	63.524	0.000	0.000	0.000	0.000	0.000	0.000
245	A	256	THR	0	0.038	0.014	67.625	0.000	0.000	0.000	0.000	0.000	0.000
246	A	257	LYS	1	0.807	0.905	69.893	0.013	0.013	0.000	0.000	0.000	0.000
247	A	258	GLU	-1	-0.827	-0.891	67.459	-0.017	-0.017	0.000	0.000	0.000	0.000
248	A	259	LEU	0	0.013	0.005	63.754	0.000	0.000	0.000	0.000	0.000	0.000
249	A	260	LEU	0	-0.014	0.013	67.790	0.000	0.000	0.000	0.000	0.000	0.000
250	A	261	GLN	0	-0.113	-0.059	70.229	0.000	0.000	0.000	0.000	0.000	0.000
251	A	262	LYS	1	0.803	0.894	65.376	0.018	0.018	0.000	0.000	0.000	0.000
252	A	263	THR	0	-0.054	-0.028	65.976	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	264	ASP	-1	-0.871	-0.939	66.303	-0.016	-0.016	0.000	0.000	0.000	0.000
254	A	265	VAL	0	0.034	0.000	68.091	0.000	0.000	0.000	0.000	0.000	0.000
255	A	266	PHE	0	-0.035	-0.015	66.862	0.001	0.001	0.000	0.000	0.000	0.000
256	A	267	LEU	0	0.052	0.023	64.272	0.000	0.000	0.000	0.000	0.000	0.000
257	A	268	ILE	0	0.014	0.017	68.608	0.000	0.000	0.000	0.000	0.000	0.000
258	A	269	GLN	0	-0.016	-0.012	71.664	0.000	0.000	0.000	0.000	0.000	0.000
259	A	270	ALA	0	-0.019	0.001	69.432	0.000	0.000	0.000	0.000	0.000	0.000
260	A	271	CYS	0	-0.051	0.007	69.955	0.000	0.000	0.000	0.000	0.000	0.000
261	A	272	PRO	0	0.039	0.025	68.666	0.001	0.001	0.000	0.000	0.000	0.000
262	A	273	TYR	0	0.013	-0.014	67.592	0.000	0.000	0.000	0.000	0.000	0.000
263	A	274	HIS	0	0.029	0.017	73.885	0.001	0.001	0.000	0.000	0.000	0.000
264	A	275	ASN	0	-0.030	-0.022	76.360	0.000	0.000	0.000	0.000	0.000	0.000
265	A	276	GLY	0	0.032	0.019	77.996	0.000	0.000	0.000	0.000	0.000	0.000
266	A	277	THR	0	-0.087	-0.032	79.274	0.000	0.000	0.000	0.000	0.000	0.000
267	A	278	THR	0	-0.007	-0.006	81.721	0.000	0.000	0.000	0.000	0.000	0.000
268	A	279	VAL	0	0.053	0.023	76.806	0.000	0.000	0.000	0.000	0.000	0.000
269	A	280	LEU	0	-0.043	-0.028	77.805	0.000	0.000	0.000	0.000	0.000	0.000
270	A	281	PRO	0	0.040	0.004	76.756	0.000	0.000	0.000	0.000	0.000	0.000
271	A	282	ASP	-1	-0.923	-0.953	75.885	-0.009	-0.009	0.000	0.000	0.000	0.000
272	A	283	ARG	1	0.793	0.894	73.747	0.011	0.011	0.000	0.000	0.000	0.000
273	A	284	VAL	0	-0.022	0.001	71.188	0.000	0.000	0.000	0.000	0.000	0.000
274	A	285	VAL	0	-0.027	-0.004	67.128	0.000	0.000	0.000	0.000	0.000	0.000
275	A	286	TRP	0	0.007	-0.007	67.719	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	287	LEU	0	0.014	0.016	62.681	0.000	0.000	0.000	0.000	0.000	0.000
277	A	288	ASP	-1	-0.888	-0.944	63.509	-0.013	-0.013	0.000	0.000	0.000	0.000
278	A	289	PHE	0	-0.080	-0.036	62.288	0.000	0.000	0.000	0.000	0.000	0.000
279	A	290	VAL	0	-0.020	0.006	65.674	0.000	0.000	0.000	0.000	0.000	0.000
280	A	291	PRO	0	0.012	0.011	69.085	0.000	0.000	0.000	0.000	0.000	0.000
281	A	292	ALA	0	0.059	0.023	72.101	0.000	0.000	0.000	0.000	0.000	0.000
282	A	293	ALA	0	-0.038	-0.006	73.684	0.000	0.000	0.000	0.000	0.000	0.000
283	A	294	ALA	0	0.010	0.005	76.881	0.000	0.000	0.000	0.000	0.000	0.000
284	A	295	ASP	-1	-0.791	-0.905	74.789	-0.011	-0.011	0.000	0.000	0.000	0.000
285	A	296	PRO	0	-0.002	-0.005	77.313	0.000	0.000	0.000	0.000	0.000	0.000
286	A	297	SER	0	0.025	0.005	73.289	0.000	0.000	0.000	0.000	0.000	0.000
287	A	298	LYS	1	0.787	0.896	73.686	0.010	0.010	0.000	0.000	0.000	0.000
288	A	299	GLN	0	-0.017	-0.013	75.623	0.000	0.000	0.000	0.000	0.000	0.000
289	A	300	GLU	-1	-0.808	-0.909	76.580	-0.012	-0.012	0.000	0.000	0.000	0.000
290	A	301	VAL	0	-0.033	-0.013	71.839	0.000	0.000	0.000	0.000	0.000	0.000
291	A	302	LEU	0	0.008	0.001	74.318	0.000	0.000	0.000	0.000	0.000	0.000
292	A	303	GLN	0	-0.059	-0.026	76.943	0.000	0.000	0.000	0.000	0.000	0.000
293	A	304	LEU	0	-0.032	-0.015	74.852	0.000	0.000	0.000	0.000	0.000	0.000
294	A	305	LEU	0	-0.003	-0.002	73.001	0.000	0.000	0.000	0.000	0.000	0.000
295	A	306	GLN	0	-0.016	-0.012	76.175	0.000	0.000	0.000	0.000	0.000	0.000
296	A	307	GLU	-1	-0.875	-0.940	79.542	-0.011	-0.011	0.000	0.000	0.000	0.000
297	A	308	LYS	1	0.879	0.928	74.343	0.014	0.014	0.000	0.000	0.000	0.000
298	A	309	LEU	0	-0.001	0.010	76.790	0.000	0.000	0.000	0.000	0.000	0.000
299	A	310	ASP	-1	-0.846	-0.921	78.391	-0.010	-0.010	0.000	0.000	0.000	0.000
300	A	311	GLU	-1	-0.924	-0.957	78.786	-0.012	-0.012	0.000	0.000	0.000	0.000
301	A	312	VAL	0	-0.018	-0.010	75.214	0.000	0.000	0.000	0.000	0.000	0.000
302	A	313	VAL	0	-0.038	-0.016	78.480	0.000	0.000	0.000	0.000	0.000	0.000
303	A	314	ARG	1	0.816	0.907	80.829	0.011	0.011	0.000	0.000	0.000	0.000
304	A	315	SER	0	-0.054	-0.003	79.428	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:SER)