FMO DATABASE

FMODB ID: 7MGQK

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	304
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4170244.83016
FMO2-HF: Nuclear repulsion	4048100.842941
FMO2-HF: Total energy	-122143.987218
FMO2-MP2: Total energy	-122491.315273

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.
-2.223	0.327	4.298	-2.996	-3.852	-0.003

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 : -0.013 / q_NPA : -0.035

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	-0.864	-0.947	3.718	0.587	1.833	0.001	-0.442	-0.805	0.002
4	A	15	GLU	-1	-0.897	-0.935	2.004	-5.765	-5.045	4.293	-2.349	-2.664	-0.006
5	A	16	ASN	0	-0.012	-0.011	3.706	0.510	1.094	0.004	-0.205	-0.383	0.001
6	A	17	MET	0	-0.024	0.010	6.206	0.427	0.427	0.000	0.000	0.000	0.000
7	A	18	GLU	-1	-0.894	-0.957	7.561	0.075	0.075	0.000	0.000	0.000	0.000
8	A	19	LYS	1	0.771	0.868	5.688	1.667	1.667	0.000	0.000	0.000	0.000
9	A	20	ILE	0	0.041	0.022	10.160	0.131	0.131	0.000	0.000	0.000	0.000
10	A	21	HIS	0	-0.047	-0.035	12.085	0.157	0.157	0.000	0.000	0.000	0.000
11	A	22	VAL	0	-0.019	-0.019	12.903	0.067	0.067	0.000	0.000	0.000	0.000
12	A	23	ALA	0	0.002	0.003	14.258	0.041	0.041	0.000	0.000	0.000	0.000
13	A	24	ALA	0	0.047	0.023	16.190	0.038	0.038	0.000	0.000	0.000	0.000
14	A	25	ARG	1	0.882	0.947	17.634	0.155	0.155	0.000	0.000	0.000	0.000
15	A	26	LYS	1	0.878	0.944	17.061	0.173	0.173	0.000	0.000	0.000	0.000
16	A	27	GLY	0	0.072	0.041	20.734	0.011	0.011	0.000	0.000	0.000	0.000
17	A	28	GLN	0	-0.041	-0.010	18.102	0.005	0.005	0.000	0.000	0.000	0.000
18	A	29	THR	0	0.054	0.012	19.243	-0.030	-0.030	0.000	0.000	0.000	0.000
19	A	30	ASP	-1	-0.924	-0.947	20.653	-0.185	-0.185	0.000	0.000	0.000	0.000
20	A	31	GLU	-1	-0.766	-0.851	13.416	-0.389	-0.389	0.000	0.000	0.000	0.000
21	A	32	VAL	0	-0.020	-0.021	15.749	-0.047	-0.047	0.000	0.000	0.000	0.000
22	A	33	ARG	1	0.840	0.888	16.524	0.157	0.157	0.000	0.000	0.000	0.000
23	A	34	ARG	1	0.842	0.905	12.025	0.372	0.372	0.000	0.000	0.000	0.000
24	A	35	LEU	0	-0.048	-0.025	10.458	-0.030	-0.030	0.000	0.000	0.000	0.000
25	A	36	ILE	0	0.023	0.017	12.669	-0.054	-0.054	0.000	0.000	0.000	0.000
26	A	37	GLU	-1	-0.869	-0.899	14.951	-0.204	-0.204	0.000	0.000	0.000	0.000
27	A	38	THR	0	-0.112	-0.061	11.769	0.027	0.027	0.000	0.000	0.000	0.000
28	A	39	GLY	0	0.012	0.008	11.413	0.004	0.004	0.000	0.000	0.000	0.000
29	A	40	VAL	0	-0.054	-0.024	8.668	-0.144	-0.144	0.000	0.000	0.000	0.000
30	A	41	SER	0	0.029	0.007	10.605	0.168	0.168	0.000	0.000	0.000	0.000
31	A	42	PRO	0	0.068	0.017	12.582	-0.049	-0.049	0.000	0.000	0.000	0.000
32	A	43	THR	0	-0.053	-0.017	15.320	0.019	0.019	0.000	0.000	0.000	0.000
33	A	44	ILE	0	-0.008	0.015	7.804	0.033	0.033	0.000	0.000	0.000	0.000
34	A	45	GLN	0	0.040	0.014	12.323	0.133	0.133	0.000	0.000	0.000	0.000
35	A	46	ASN	0	0.052	0.023	11.814	-0.039	-0.039	0.000	0.000	0.000	0.000
36	A	47	ARG	1	0.967	0.966	13.225	-0.028	-0.028	0.000	0.000	0.000	0.000
37	A	48	PHE	0	-0.067	-0.028	14.641	0.031	0.031	0.000	0.000	0.000	0.000
38	A	49	GLY	0	0.054	0.041	16.704	0.013	0.013	0.000	0.000	0.000	0.000
39	A	50	CYS	0	-0.051	-0.009	17.379	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	51	THR	0	0.070	0.014	16.122	-0.040	-0.040	0.000	0.000	0.000	0.000
41	A	52	ALA	0	0.071	0.024	15.264	0.044	0.044	0.000	0.000	0.000	0.000
42	A	53	LEU	0	0.057	0.032	17.028	0.035	0.035	0.000	0.000	0.000	0.000
43	A	54	HIS	0	0.003	0.012	20.138	0.010	0.010	0.000	0.000	0.000	0.000
44	A	55	LEU	0	-0.033	-0.011	16.402	0.030	0.030	0.000	0.000	0.000	0.000
45	A	56	ALA	0	0.012	-0.001	20.583	0.019	0.019	0.000	0.000	0.000	0.000
46	A	57	CYS	0	-0.043	-0.013	22.330	0.018	0.018	0.000	0.000	0.000	0.000
47	A	58	LYS	1	0.923	0.966	22.986	0.110	0.110	0.000	0.000	0.000	0.000
48	A	59	PHE	0	-0.051	-0.042	21.617	0.014	0.014	0.000	0.000	0.000	0.000
49	A	60	GLY	0	0.034	0.030	25.232	0.004	0.004	0.000	0.000	0.000	0.000
50	A	61	CYS	0	-0.083	-0.024	22.285	0.009	0.009	0.000	0.000	0.000	0.000
51	A	62	VAL	0	0.045	0.013	25.464	-0.013	-0.013	0.000	0.000	0.000	0.000
52	A	63	ASP	-1	-0.870	-0.930	26.622	-0.125	-0.125	0.000	0.000	0.000	0.000
53	A	64	THR	0	-0.045	-0.046	20.592	-0.009	-0.009	0.000	0.000	0.000	0.000
54	A	65	ALA	0	0.006	-0.004	22.808	-0.020	-0.020	0.000	0.000	0.000	0.000
55	A	66	LYS	1	0.802	0.894	24.692	0.107	0.107	0.000	0.000	0.000	0.000
56	A	67	TYR	0	0.030	0.014	19.256	-0.014	-0.014	0.000	0.000	0.000	0.000
57	A	68	LEU	0	0.010	0.003	17.907	-0.012	-0.012	0.000	0.000	0.000	0.000
58	A	69	ALA	0	-0.002	0.000	21.739	-0.012	-0.012	0.000	0.000	0.000	0.000
59	A	70	SER	0	-0.047	-0.023	24.399	0.007	0.007	0.000	0.000	0.000	0.000
60	A	71	VAL	0	-0.042	-0.018	19.305	0.001	0.001	0.000	0.000	0.000	0.000
61	A	72	GLY	0	-0.024	-0.017	19.605	-0.021	-0.021	0.000	0.000	0.000	0.000
62	A	73	GLU	-1	-0.821	-0.879	20.514	-0.158	-0.158	0.000	0.000	0.000	0.000
63	A	74	VAL	0	-0.036	-0.026	19.685	-0.022	-0.022	0.000	0.000	0.000	0.000
64	A	75	HIS	0	-0.047	-0.030	20.240	0.028	0.028	0.000	0.000	0.000	0.000
65	A	76	SER	0	-0.001	-0.009	18.571	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	77	LEU	0	-0.013	-0.012	20.722	0.014	0.014	0.000	0.000	0.000	0.000
67	A	78	TRP	0	-0.026	-0.009	20.611	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	79	HIS	0	-0.002	-0.014	22.771	0.008	0.008	0.000	0.000	0.000	0.000
69	A	80	GLY	0	0.077	0.040	25.431	0.009	0.009	0.000	0.000	0.000	0.000
70	A	81	GLN	0	-0.008	-0.014	26.168	0.001	0.001	0.000	0.000	0.000	0.000
71	A	82	LYS	1	0.920	0.943	24.172	0.153	0.153	0.000	0.000	0.000	0.000
72	A	83	PRO	0	-0.023	-0.025	22.961	0.012	0.012	0.000	0.000	0.000	0.000
73	A	84	ILE	0	0.064	0.038	25.703	0.008	0.008	0.000	0.000	0.000	0.000
74	A	85	HIS	0	0.015	-0.006	29.313	0.003	0.003	0.000	0.000	0.000	0.000
75	A	86	LEU	0	-0.032	-0.010	24.591	0.007	0.007	0.000	0.000	0.000	0.000
76	A	87	ALA	0	0.002	-0.006	28.678	0.007	0.007	0.000	0.000	0.000	0.000
77	A	88	VAL	0	0.011	0.009	29.989	0.006	0.006	0.000	0.000	0.000	0.000
78	A	89	MET	0	0.005	0.005	31.741	0.005	0.005	0.000	0.000	0.000	0.000
79	A	90	ALA	0	-0.036	-0.006	30.259	0.006	0.006	0.000	0.000	0.000	0.000
80	A	91	ASN	0	-0.025	-0.019	32.423	0.000	0.000	0.000	0.000	0.000	0.000
81	A	92	LYS	1	0.866	0.926	31.817	0.089	0.089	0.000	0.000	0.000	0.000
82	A	93	THR	0	0.073	0.012	33.723	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	94	ASP	-1	-0.817	-0.882	33.499	-0.089	-0.089	0.000	0.000	0.000	0.000
84	A	95	LEU	0	-0.006	0.004	27.240	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	96	VAL	0	0.007	0.002	30.712	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	97	VAL	0	0.024	0.010	32.809	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	98	ALA	0	0.016	0.011	30.275	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	99	LEU	0	-0.014	-0.010	26.388	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	100	VAL	0	0.045	0.014	29.590	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	101	GLU	-1	-0.927	-0.941	32.278	-0.094	-0.094	0.000	0.000	0.000	0.000
91	A	102	GLY	0	0.048	0.027	27.928	0.000	0.000	0.000	0.000	0.000	0.000
92	A	103	ALA	0	-0.016	-0.009	28.073	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	104	LYS	1	0.889	0.937	29.049	0.099	0.099	0.000	0.000	0.000	0.000
94	A	105	GLU	-1	-0.897	-0.938	29.419	-0.121	-0.121	0.000	0.000	0.000	0.000
95	A	106	ARG	1	0.775	0.874	23.707	0.182	0.182	0.000	0.000	0.000	0.000
96	A	107	GLY	0	-0.004	0.005	27.695	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	108	GLN	0	-0.047	-0.014	28.324	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	109	MET	0	-0.004	-0.003	30.776	0.003	0.003	0.000	0.000	0.000	0.000
99	A	110	PRO	0	0.048	0.012	33.831	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	111	GLU	-1	-0.865	-0.929	34.848	-0.084	-0.084	0.000	0.000	0.000	0.000
101	A	112	SER	0	-0.034	-0.007	31.801	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	113	LEU	0	-0.015	0.001	28.371	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	114	LEU	0	-0.020	-0.025	31.764	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	115	ASN	0	-0.060	-0.030	34.623	0.008	0.008	0.000	0.000	0.000	0.000
105	A	116	GLU	-1	-0.806	-0.871	27.999	-0.145	-0.145	0.000	0.000	0.000	0.000
106	A	117	CYS	0	-0.066	-0.020	32.453	0.006	0.006	0.000	0.000	0.000	0.000
107	A	118	ASP	-1	-0.826	-0.883	30.182	-0.091	-0.091	0.000	0.000	0.000	0.000
108	A	119	GLU	-1	-0.823	-0.918	27.872	-0.104	-0.104	0.000	0.000	0.000	0.000
109	A	120	ARG	1	0.793	0.908	28.569	0.085	0.085	0.000	0.000	0.000	0.000
110	A	121	GLU	-1	-0.786	-0.867	31.706	-0.047	-0.047	0.000	0.000	0.000	0.000
111	A	122	VAL	0	-0.051	-0.034	34.264	0.000	0.000	0.000	0.000	0.000	0.000
112	A	123	ASN	0	0.006	-0.003	37.023	0.002	0.002	0.000	0.000	0.000	0.000
113	A	124	GLU	-1	-0.926	-0.953	39.782	-0.031	-0.031	0.000	0.000	0.000	0.000
114	A	125	ILE	0	-0.058	-0.031	39.553	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	126	GLY	0	0.005	0.005	40.380	0.000	0.000	0.000	0.000	0.000	0.000
116	A	127	SER	0	-0.024	-0.016	41.220	0.002	0.002	0.000	0.000	0.000	0.000
117	A	128	HIS	0	0.003	0.020	44.341	0.003	0.003	0.000	0.000	0.000	0.000
118	A	129	VAL	0	0.017	0.006	44.255	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	130	LYS	1	0.779	0.865	43.003	0.043	0.043	0.000	0.000	0.000	0.000
120	A	131	HIS	0	-0.036	-0.005	38.870	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	132	CYS	0	-0.037	-0.025	38.948	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	133	LYS	1	0.854	0.894	35.884	0.049	0.049	0.000	0.000	0.000	0.000
123	A	134	GLY	0	0.033	0.024	33.972	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	135	GLN	0	0.043	0.017	34.444	0.007	0.007	0.000	0.000	0.000	0.000
125	A	136	THR	0	0.041	0.003	34.459	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	137	ALA	0	0.015	-0.009	33.782	0.003	0.003	0.000	0.000	0.000	0.000
127	A	138	LEU	0	0.054	0.032	35.656	0.003	0.003	0.000	0.000	0.000	0.000
128	A	139	HIS	0	-0.021	0.001	38.924	0.001	0.001	0.000	0.000	0.000	0.000
129	A	140	TRP	0	-0.006	-0.021	34.089	0.006	0.006	0.000	0.000	0.000	0.000
130	A	141	CYS	0	-0.040	-0.013	38.142	0.003	0.003	0.000	0.000	0.000	0.000
131	A	142	VAL	0	-0.008	0.008	40.449	0.003	0.003	0.000	0.000	0.000	0.000
132	A	143	GLY	0	-0.007	0.006	42.279	0.003	0.003	0.000	0.000	0.000	0.000
133	A	144	LEU	0	-0.049	-0.028	37.131	0.002	0.002	0.000	0.000	0.000	0.000
134	A	145	GLY	0	0.039	0.037	41.718	0.001	0.001	0.000	0.000	0.000	0.000
135	A	146	PRO	0	0.051	0.000	44.299	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	147	GLU	-1	-0.932	-0.954	41.171	-0.046	-0.046	0.000	0.000	0.000	0.000
137	A	148	TYR	0	-0.033	-0.027	35.875	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	149	LEU	0	0.005	0.005	41.744	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	150	GLU	-1	-0.806	-0.888	41.831	-0.054	-0.054	0.000	0.000	0.000	0.000
140	A	151	MET	0	-0.014	0.002	36.620	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	152	ILE	0	0.006	-0.005	40.252	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	153	LYS	1	0.855	0.924	42.547	0.051	0.051	0.000	0.000	0.000	0.000
143	A	154	ILE	0	0.004	-0.003	38.271	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	155	LEU	0	-0.010	-0.011	36.129	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	156	VAL	0	0.004	0.005	39.844	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	157	GLN	0	-0.055	-0.033	43.003	0.000	0.000	0.000	0.000	0.000	0.000
147	A	158	LEU	0	-0.052	-0.015	36.570	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	159	GLY	0	0.022	0.006	39.016	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	160	ALA	0	-0.036	-0.011	38.514	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	161	SER	0	0.040	0.011	39.725	0.005	0.005	0.000	0.000	0.000	0.000
151	A	162	PRO	0	0.043	0.000	42.428	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	163	THR	0	-0.023	0.001	44.580	0.003	0.003	0.000	0.000	0.000	0.000
153	A	164	ALA	0	0.021	0.013	39.224	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	165	LYS	1	0.785	0.859	39.919	0.053	0.053	0.000	0.000	0.000	0.000
155	A	166	ASP	-1	-0.776	-0.866	38.162	-0.059	-0.059	0.000	0.000	0.000	0.000
156	A	167	LYS	1	0.802	0.870	31.274	0.089	0.089	0.000	0.000	0.000	0.000
157	A	168	ALA	0	-0.035	-0.008	38.252	0.002	0.002	0.000	0.000	0.000	0.000
158	A	169	ASP	-1	-0.839	-0.890	41.578	-0.049	-0.049	0.000	0.000	0.000	0.000
159	A	170	GLU	-1	-0.720	-0.845	43.263	-0.040	-0.040	0.000	0.000	0.000	0.000
160	A	171	THR	0	0.012	-0.006	42.970	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	172	PRO	0	-0.029	-0.009	41.848	0.002	0.002	0.000	0.000	0.000	0.000
162	A	173	LEU	0	0.053	0.024	44.529	0.002	0.002	0.000	0.000	0.000	0.000
163	A	174	MET	0	-0.003	0.038	47.414	0.001	0.001	0.000	0.000	0.000	0.000
164	A	175	ARG	1	0.779	0.876	40.718	0.053	0.053	0.000	0.000	0.000	0.000
165	A	176	ALA	0	-0.001	-0.010	46.789	0.001	0.001	0.000	0.000	0.000	0.000
166	A	177	MET	0	0.006	0.020	48.882	0.002	0.002	0.000	0.000	0.000	0.000
167	A	178	GLU	-1	-0.851	-0.905	46.769	-0.039	-0.039	0.000	0.000	0.000	0.000
168	A	179	PHE	0	-0.033	-0.038	43.778	0.001	0.001	0.000	0.000	0.000	0.000
169	A	180	ARG	1	0.923	0.971	49.753	0.030	0.030	0.000	0.000	0.000	0.000
170	A	181	ASN	0	-0.003	0.006	46.598	0.002	0.002	0.000	0.000	0.000	0.000
171	A	182	ARG	1	0.795	0.842	50.628	0.029	0.029	0.000	0.000	0.000	0.000
172	A	183	GLU	-1	-0.929	-0.956	50.623	-0.037	-0.037	0.000	0.000	0.000	0.000
173	A	184	ALA	0	0.002	-0.002	46.896	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	185	LEU	0	-0.004	-0.002	48.711	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	186	ASP	-1	-0.773	-0.874	50.960	-0.034	-0.034	0.000	0.000	0.000	0.000
176	A	187	LEU	0	-0.015	0.005	46.706	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	188	MET	0	-0.055	-0.020	45.943	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	189	MET	0	-0.022	-0.004	48.714	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	190	ASP	-1	-0.788	-0.855	51.932	-0.036	-0.036	0.000	0.000	0.000	0.000
180	A	191	THR	0	-0.074	-0.043	46.545	0.000	0.000	0.000	0.000	0.000	0.000
181	A	192	VAL	0	-0.009	0.001	46.194	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	193	PRO	0	-0.012	0.004	45.446	0.003	0.003	0.000	0.000	0.000	0.000
183	A	194	SER	0	-0.020	-0.013	48.126	0.002	0.002	0.000	0.000	0.000	0.000
184	A	195	LYS	1	0.880	0.928	49.710	0.045	0.045	0.000	0.000	0.000	0.000
185	A	196	SER	0	0.040	0.017	51.413	0.001	0.001	0.000	0.000	0.000	0.000
186	A	197	SER	0	-0.072	-0.027	45.787	0.000	0.000	0.000	0.000	0.000	0.000
187	A	198	LEU	0	-0.012	-0.007	46.358	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	199	ARG	1	0.839	0.882	44.754	0.053	0.053	0.000	0.000	0.000	0.000
189	A	200	LEU	0	0.018	-0.005	48.042	0.000	0.000	0.000	0.000	0.000	0.000
190	A	201	ASP	-1	-0.754	-0.840	48.896	-0.045	-0.045	0.000	0.000	0.000	0.000
191	A	202	TYR	0	-0.090	-0.053	42.199	0.000	0.000	0.000	0.000	0.000	0.000
192	A	203	ALA	0	0.047	0.034	48.268	0.000	0.000	0.000	0.000	0.000	0.000
193	A	204	ASN	0	-0.010	-0.018	47.193	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	205	LYS	1	0.817	0.880	44.779	0.043	0.043	0.000	0.000	0.000	0.000
195	A	206	GLN	0	-0.026	-0.006	48.012	0.000	0.000	0.000	0.000	0.000	0.000
196	A	207	GLY	0	0.082	0.048	51.027	0.002	0.002	0.000	0.000	0.000	0.000
197	A	208	ASN	0	-0.054	-0.022	52.507	0.000	0.000	0.000	0.000	0.000	0.000
198	A	209	SER	0	0.072	0.006	51.764	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	210	HIS	0	-0.016	-0.041	48.326	0.002	0.002	0.000	0.000	0.000	0.000
200	A	211	LEU	0	-0.004	0.017	53.384	0.001	0.001	0.000	0.000	0.000	0.000
201	A	212	HIS	0	0.030	0.052	55.603	0.000	0.000	0.000	0.000	0.000	0.000
202	A	213	TRP	0	-0.016	-0.025	49.757	0.001	0.001	0.000	0.000	0.000	0.000
203	A	214	ALA	0	0.055	0.017	55.457	0.001	0.001	0.000	0.000	0.000	0.000
204	A	215	ILE	0	0.006	-0.003	57.514	0.001	0.001	0.000	0.000	0.000	0.000
205	A	216	LEU	0	-0.010	-0.007	56.832	0.001	0.001	0.000	0.000	0.000	0.000
206	A	217	ILE	0	-0.112	-0.057	54.251	0.000	0.000	0.000	0.000	0.000	0.000
207	A	218	ASN	0	-0.021	0.004	58.686	0.000	0.000	0.000	0.000	0.000	0.000
208	A	219	TRP	0	-0.018	-0.015	54.042	0.000	0.000	0.000	0.000	0.000	0.000
209	A	220	GLU	-1	-0.750	-0.896	60.459	-0.023	-0.023	0.000	0.000	0.000	0.000
210	A	221	ASP	-1	-0.806	-0.887	60.923	-0.029	-0.029	0.000	0.000	0.000	0.000
211	A	222	VAL	0	0.001	-0.003	55.557	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	223	ALA	0	0.011	0.001	58.224	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	224	MET	0	0.020	0.009	59.914	0.000	0.000	0.000	0.000	0.000	0.000
214	A	225	ARG	1	0.840	0.892	56.267	0.034	0.034	0.000	0.000	0.000	0.000
215	A	226	PHE	0	-0.012	-0.020	52.480	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	227	VAL	0	0.011	0.002	57.459	0.000	0.000	0.000	0.000	0.000	0.000
217	A	228	GLU	-1	-0.964	-0.983	60.518	-0.029	-0.029	0.000	0.000	0.000	0.000
218	A	229	MET	0	-0.114	-0.057	53.847	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	230	GLY	0	-0.010	0.005	56.458	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	231	ILE	0	-0.060	-0.025	54.528	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	232	ASP	-1	-0.825	-0.918	56.659	-0.029	-0.029	0.000	0.000	0.000	0.000
222	A	233	VAL	0	-0.013	-0.015	58.478	0.000	0.000	0.000	0.000	0.000	0.000
223	A	234	ASN	0	-0.035	-0.030	60.805	0.002	0.002	0.000	0.000	0.000	0.000
224	A	235	MET	0	-0.044	-0.003	54.478	0.000	0.000	0.000	0.000	0.000	0.000
225	A	236	GLU	-1	-0.886	-0.923	58.235	-0.026	-0.026	0.000	0.000	0.000	0.000
226	A	237	ASP	-1	-0.858	-0.930	55.856	-0.029	-0.029	0.000	0.000	0.000	0.000
227	A	238	ASN	0	-0.028	-0.040	51.864	0.000	0.000	0.000	0.000	0.000	0.000
228	A	239	GLU	-1	-1.022	-0.995	56.307	-0.023	-0.023	0.000	0.000	0.000	0.000
229	A	240	HIS	0	-0.093	-0.060	59.556	0.002	0.002	0.000	0.000	0.000	0.000
230	A	241	THR	0	-0.039	-0.009	60.461	0.001	0.001	0.000	0.000	0.000	0.000
231	A	242	VAL	0	0.036	0.029	60.268	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	243	PRO	0	0.030	0.008	59.415	0.001	0.001	0.000	0.000	0.000	0.000
233	A	244	LEU	0	0.016	0.013	62.096	0.001	0.001	0.000	0.000	0.000	0.000
234	A	245	TYR	0	-0.015	-0.041	64.880	0.001	0.001	0.000	0.000	0.000	0.000
235	A	246	LEU	0	0.014	0.009	59.732	0.001	0.001	0.000	0.000	0.000	0.000
236	A	247	SER	0	-0.001	-0.022	64.160	0.000	0.000	0.000	0.000	0.000	0.000
237	A	248	VAL	0	0.005	0.003	66.024	0.001	0.001	0.000	0.000	0.000	0.000
238	A	249	ARG	1	0.883	0.945	63.101	0.022	0.022	0.000	0.000	0.000	0.000
239	A	250	ALA	0	0.038	0.016	64.808	0.000	0.000	0.000	0.000	0.000	0.000
240	A	251	ALA	0	-0.041	-0.019	66.859	0.000	0.000	0.000	0.000	0.000	0.000
241	A	252	MET	0	-0.034	-0.002	62.753	0.000	0.000	0.000	0.000	0.000	0.000
242	A	253	VAL	0	0.069	0.038	68.393	0.000	0.000	0.000	0.000	0.000	0.000
243	A	254	LEU	0	-0.039	-0.016	68.789	0.000	0.000	0.000	0.000	0.000	0.000
244	A	255	LEU	0	0.041	0.007	62.855	0.000	0.000	0.000	0.000	0.000	0.000
245	A	256	THR	0	0.008	0.010	67.009	0.000	0.000	0.000	0.000	0.000	0.000
246	A	257	LYS	1	0.822	0.910	69.364	0.019	0.019	0.000	0.000	0.000	0.000
247	A	258	GLU	-1	-0.815	-0.881	67.000	-0.023	-0.023	0.000	0.000	0.000	0.000
248	A	259	LEU	0	-0.003	-0.002	63.385	0.000	0.000	0.000	0.000	0.000	0.000
249	A	260	LEU	0	-0.008	0.005	67.401	0.000	0.000	0.000	0.000	0.000	0.000
250	A	261	GLN	0	-0.097	-0.051	69.790	0.000	0.000	0.000	0.000	0.000	0.000
251	A	262	LYS	1	0.787	0.874	65.073	0.024	0.024	0.000	0.000	0.000	0.000
252	A	263	THR	0	-0.028	-0.017	65.562	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	264	ASP	-1	-0.842	-0.934	66.168	-0.022	-0.022	0.000	0.000	0.000	0.000
254	A	265	VAL	0	0.024	0.001	67.907	0.000	0.000	0.000	0.000	0.000	0.000
255	A	266	PHE	0	-0.021	-0.002	66.739	0.001	0.001	0.000	0.000	0.000	0.000
256	A	267	LEU	0	0.044	0.023	63.782	0.000	0.000	0.000	0.000	0.000	0.000
257	A	268	ILE	0	0.021	0.025	68.103	0.000	0.000	0.000	0.000	0.000	0.000
258	A	269	GLN	0	-0.043	-0.027	71.296	0.000	0.000	0.000	0.000	0.000	0.000
259	A	270	ALA	0	-0.010	-0.004	68.854	0.001	0.001	0.000	0.000	0.000	0.000
260	A	271	CYS	0	-0.057	0.003	69.470	0.000	0.000	0.000	0.000	0.000	0.000
261	A	272	PRO	0	0.040	0.022	68.031	0.001	0.001	0.000	0.000	0.000	0.000
262	A	273	TYR	0	0.005	-0.008	67.180	0.000	0.000	0.000	0.000	0.000	0.000
263	A	274	HIS	0	0.025	0.023	73.471	0.001	0.001	0.000	0.000	0.000	0.000
264	A	275	ASN	0	-0.022	-0.020	76.086	0.000	0.000	0.000	0.000	0.000	0.000
265	A	276	GLY	0	0.030	0.022	77.935	0.000	0.000	0.000	0.000	0.000	0.000
266	A	277	THR	0	-0.047	-0.027	78.989	0.000	0.000	0.000	0.000	0.000	0.000
267	A	278	THR	0	-0.049	-0.021	80.910	0.000	0.000	0.000	0.000	0.000	0.000
268	A	279	VAL	0	0.039	0.020	76.391	0.000	0.000	0.000	0.000	0.000	0.000
269	A	280	LEU	0	-0.034	-0.022	77.394	0.001	0.001	0.000	0.000	0.000	0.000
270	A	281	PRO	0	0.034	0.003	76.599	0.000	0.000	0.000	0.000	0.000	0.000
271	A	282	ASP	-1	-0.928	-0.956	75.770	-0.014	-0.014	0.000	0.000	0.000	0.000
272	A	283	ARG	1	0.812	0.898	73.241	0.016	0.016	0.000	0.000	0.000	0.000
273	A	284	VAL	0	-0.026	-0.002	71.218	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	285	VAL	0	-0.010	0.002	66.949	0.000	0.000	0.000	0.000	0.000	0.000
275	A	286	TRP	0	0.003	-0.016	67.564	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	287	LEU	0	0.006	0.013	62.567	0.000	0.000	0.000	0.000	0.000	0.000
277	A	288	ASP	-1	-0.908	-0.956	63.185	-0.020	-0.020	0.000	0.000	0.000	0.000
278	A	289	PHE	0	-0.048	-0.019	62.208	0.001	0.001	0.000	0.000	0.000	0.000
279	A	290	VAL	0	-0.026	0.003	65.933	0.000	0.000	0.000	0.000	0.000	0.000
280	A	291	PRO	0	-0.004	-0.001	69.237	0.000	0.000	0.000	0.000	0.000	0.000
281	A	292	ALA	0	0.061	0.027	72.269	0.000	0.000	0.000	0.000	0.000	0.000
282	A	293	ALA	0	-0.043	-0.017	73.547	0.000	0.000	0.000	0.000	0.000	0.000
283	A	294	ALA	0	0.018	0.006	76.735	0.000	0.000	0.000	0.000	0.000	0.000
284	A	295	ASP	-1	-0.782	-0.894	75.136	-0.017	-0.017	0.000	0.000	0.000	0.000
285	A	296	PRO	0	-0.011	-0.011	77.482	0.000	0.000	0.000	0.000	0.000	0.000
286	A	297	SER	0	0.018	-0.004	73.203	0.000	0.000	0.000	0.000	0.000	0.000
287	A	298	LYS	1	0.789	0.898	73.558	0.016	0.016	0.000	0.000	0.000	0.000
288	A	299	GLN	0	-0.020	-0.001	75.555	0.000	0.000	0.000	0.000	0.000	0.000
289	A	300	GLU	-1	-0.818	-0.908	76.516	-0.018	-0.018	0.000	0.000	0.000	0.000
290	A	301	VAL	0	-0.016	-0.005	72.285	0.000	0.000	0.000	0.000	0.000	0.000
291	A	302	LEU	0	0.011	0.008	74.087	0.000	0.000	0.000	0.000	0.000	0.000
292	A	303	GLN	0	-0.079	-0.039	76.744	0.000	0.000	0.000	0.000	0.000	0.000
293	A	304	LEU	0	-0.004	-0.005	74.605	0.000	0.000	0.000	0.000	0.000	0.000
294	A	305	LEU	0	0.003	0.003	72.465	0.000	0.000	0.000	0.000	0.000	0.000
295	A	306	GLN	0	-0.013	-0.014	75.673	0.000	0.000	0.000	0.000	0.000	0.000
296	A	307	GLU	-1	-0.871	-0.936	79.149	-0.016	-0.016	0.000	0.000	0.000	0.000
297	A	308	LYS	1	0.857	0.921	73.825	0.019	0.019	0.000	0.000	0.000	0.000
298	A	309	LEU	0	-0.013	0.004	76.606	0.000	0.000	0.000	0.000	0.000	0.000
299	A	310	ASP	-1	-0.828	-0.908	77.910	-0.014	-0.014	0.000	0.000	0.000	0.000
300	A	311	GLU	-1	-0.919	-0.954	78.280	-0.017	-0.017	0.000	0.000	0.000	0.000
301	A	312	VAL	0	-0.015	-0.005	74.824	0.000	0.000	0.000	0.000	0.000	0.000
302	A	313	VAL	0	-0.026	-0.013	78.100	0.000	0.000	0.000	0.000	0.000	0.000
303	A	314	ARG	1	0.787	0.889	80.616	0.015	0.015	0.000	0.000	0.000	0.000
304	A	315	SER	0	-0.075	-0.016	78.973	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)