FMO DATABASE

FMODB ID: ZN2MN

Calculation Name: 2HE7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2HE7

Chain ID: A

ChEMBL ID:

UniProt ID: Q9Y2J2

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	283
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4064390.207249
FMO2-HF: Nuclear repulsion	3947905.548701
FMO2-HF: Total energy	-116484.658548
FMO2-MP2: Total energy	-116822.162122

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:108:LYS)

Summations of interaction energy for fragment #1(A:108:LYS)

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.
41.693	44.951	0.008	-1.35	-1.916	-0.001

Interaction energy analysis for fragmet #1(A:108:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 1.015 / q_NPA : 0.993

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	110	MET	0	-0.019	0.031	3.730	3.627	5.837	-0.005	-1.183	-1.021	-0.001
4	A	111	GLN	0	0.136	0.074	7.414	-0.994	-0.994	0.000	0.000	0.000	0.000
5	A	112	CYS	0	-0.138	-0.063	10.020	1.427	1.427	0.000	0.000	0.000	0.000
6	A	113	LYS	1	0.819	0.891	12.830	16.541	16.541	0.000	0.000	0.000	0.000
7	A	114	VAL	0	0.009	-0.002	16.358	0.292	0.292	0.000	0.000	0.000	0.000
8	A	115	ILE	0	0.020	0.010	19.060	0.041	0.041	0.000	0.000	0.000	0.000
9	A	116	LEU	0	-0.004	-0.005	20.768	-0.058	-0.058	0.000	0.000	0.000	0.000
10	A	117	LEU	0	-0.027	-0.029	24.419	0.308	0.308	0.000	0.000	0.000	0.000
11	A	118	ASP	-1	-0.769	-0.844	26.614	-11.420	-11.420	0.000	0.000	0.000	0.000
12	A	119	GLY	0	-0.041	-0.013	27.688	0.233	0.233	0.000	0.000	0.000	0.000
13	A	120	SER	0	-0.070	-0.048	24.273	-0.428	-0.428	0.000	0.000	0.000	0.000
14	A	121	GLU	-1	-0.827	-0.922	19.184	-15.202	-15.202	0.000	0.000	0.000	0.000
15	A	122	TYR	0	0.026	0.016	14.479	-1.104	-1.104	0.000	0.000	0.000	0.000
16	A	123	THR	0	-0.014	-0.013	13.261	0.056	0.056	0.000	0.000	0.000	0.000
17	A	124	CYS	0	-0.035	0.007	10.910	-0.531	-0.531	0.000	0.000	0.000	0.000
18	A	125	ASP	-1	-0.847	-0.927	6.178	-32.238	-32.238	0.000	0.000	0.000	0.000
19	A	126	VAL	0	-0.009	-0.005	7.187	-0.898	-0.898	0.000	0.000	0.000	0.000
20	A	127	GLU	-1	-0.769	-0.864	3.387	-42.003	-41.399	0.011	-0.089	-0.526	0.000
21	A	128	LYS	1	0.922	0.938	3.726	31.789	32.233	0.002	-0.078	-0.369	0.000
22	A	129	ARG	1	0.776	0.858	4.950	38.024	38.024	0.000	0.000	0.000	0.000
23	A	130	SER	0	0.009	0.000	8.166	1.236	1.236	0.000	0.000	0.000	0.000
24	A	131	ARG	1	0.890	0.938	10.271	19.451	19.451	0.000	0.000	0.000	0.000
25	A	132	GLY	0	0.039	0.010	13.716	-0.934	-0.934	0.000	0.000	0.000	0.000
26	A	133	GLN	0	-0.010	-0.019	16.047	0.342	0.342	0.000	0.000	0.000	0.000
27	A	134	VAL	0	-0.021	0.003	9.929	0.020	0.020	0.000	0.000	0.000	0.000
28	A	135	LEU	0	0.021	0.009	12.888	-0.452	-0.452	0.000	0.000	0.000	0.000
29	A	136	PHE	0	-0.020	-0.012	14.029	0.184	0.184	0.000	0.000	0.000	0.000
30	A	137	ASP	-1	-0.775	-0.873	15.642	-16.533	-16.533	0.000	0.000	0.000	0.000
31	A	138	LYS	1	0.861	0.929	10.500	24.653	24.653	0.000	0.000	0.000	0.000
32	A	139	VAL	0	-0.001	0.003	14.995	0.482	0.482	0.000	0.000	0.000	0.000
33	A	140	CYS	0	-0.036	-0.017	17.870	0.828	0.828	0.000	0.000	0.000	0.000
34	A	141	GLU	-1	-0.859	-0.918	14.988	-20.728	-20.728	0.000	0.000	0.000	0.000
35	A	142	HIS	0	-0.039	-0.021	17.563	-0.131	-0.131	0.000	0.000	0.000	0.000
36	A	143	LEU	0	-0.013	0.003	19.282	0.489	0.489	0.000	0.000	0.000	0.000
37	A	144	ASN	0	-0.051	-0.009	22.136	0.735	0.735	0.000	0.000	0.000	0.000
38	A	145	LEU	0	-0.010	0.010	23.205	0.534	0.534	0.000	0.000	0.000	0.000
39	A	146	LEU	0	0.027	0.013	23.818	-0.642	-0.642	0.000	0.000	0.000	0.000
40	A	147	GLU	-1	-0.747	-0.827	26.118	-9.952	-9.952	0.000	0.000	0.000	0.000
41	A	148	LYS	1	0.885	0.909	19.945	15.620	15.620	0.000	0.000	0.000	0.000
42	A	149	ASP	-1	-0.922	-0.961	25.286	-12.241	-12.241	0.000	0.000	0.000	0.000
43	A	150	TYR	0	-0.003	-0.004	27.292	0.244	0.244	0.000	0.000	0.000	0.000
44	A	151	PHE	0	0.007	0.019	25.413	0.196	0.196	0.000	0.000	0.000	0.000
45	A	152	GLY	0	0.005	-0.002	23.471	-0.200	-0.200	0.000	0.000	0.000	0.000
46	A	153	LEU	0	-0.006	0.017	17.958	-0.028	-0.028	0.000	0.000	0.000	0.000
47	A	154	THR	0	-0.040	-0.016	21.999	0.233	0.233	0.000	0.000	0.000	0.000
48	A	155	TYR	0	0.030	0.016	19.987	-0.412	-0.412	0.000	0.000	0.000	0.000
49	A	156	ARG	1	0.935	0.955	21.991	10.911	10.911	0.000	0.000	0.000	0.000
50	A	157	ASP	-1	-0.784	-0.879	21.922	-11.314	-11.314	0.000	0.000	0.000	0.000
51	A	158	ALA	0	0.015	-0.014	22.502	0.142	0.142	0.000	0.000	0.000	0.000
52	A	159	GLU	-1	-0.805	-0.868	24.000	-9.167	-9.167	0.000	0.000	0.000	0.000
53	A	160	ASN	0	0.023	0.009	26.184	0.058	0.058	0.000	0.000	0.000	0.000
54	A	161	GLN	0	-0.035	-0.015	27.135	0.336	0.336	0.000	0.000	0.000	0.000
55	A	162	LYS	1	1.007	0.999	26.138	9.854	9.854	0.000	0.000	0.000	0.000
56	A	163	ASN	0	-0.081	-0.031	23.708	0.538	0.538	0.000	0.000	0.000	0.000
57	A	164	TRP	0	0.057	0.031	24.328	-0.436	-0.436	0.000	0.000	0.000	0.000
58	A	165	LEU	0	-0.032	-0.014	16.450	-0.125	-0.125	0.000	0.000	0.000	0.000
59	A	166	ASP	-1	-0.879	-0.946	20.761	-13.105	-13.105	0.000	0.000	0.000	0.000
60	A	167	PRO	0	0.093	0.041	18.701	-0.821	-0.821	0.000	0.000	0.000	0.000
61	A	168	ALA	0	0.066	0.038	18.176	-0.960	-0.960	0.000	0.000	0.000	0.000
62	A	169	LYS	1	0.833	0.923	17.903	13.216	13.216	0.000	0.000	0.000	0.000
63	A	170	GLU	-1	-0.783	-0.886	12.610	-19.190	-19.190	0.000	0.000	0.000	0.000
64	A	171	ILE	0	0.086	0.049	11.820	1.364	1.364	0.000	0.000	0.000	0.000
65	A	172	LYS	1	0.933	0.968	9.451	21.497	21.497	0.000	0.000	0.000	0.000
66	A	173	LYS	1	0.762	0.874	12.923	17.322	17.322	0.000	0.000	0.000	0.000
67	A	174	GLN	0	-0.065	-0.027	16.199	1.767	1.767	0.000	0.000	0.000	0.000
68	A	175	VAL	0	0.019	0.020	15.288	0.809	0.809	0.000	0.000	0.000	0.000
69	A	176	ARG	1	0.906	0.949	14.941	13.800	13.800	0.000	0.000	0.000	0.000
70	A	177	SER	0	0.070	0.036	14.960	-0.571	-0.571	0.000	0.000	0.000	0.000
71	A	178	GLY	0	0.034	0.003	12.534	-0.545	-0.545	0.000	0.000	0.000	0.000
72	A	179	ALA	0	0.008	0.000	12.974	-0.906	-0.906	0.000	0.000	0.000	0.000
73	A	180	TRP	0	-0.068	-0.036	9.688	-0.041	-0.041	0.000	0.000	0.000	0.000
74	A	181	HIS	0	0.042	0.023	14.905	-1.248	-1.248	0.000	0.000	0.000	0.000
75	A	182	PHE	0	-0.044	-0.047	14.717	0.474	0.474	0.000	0.000	0.000	0.000
76	A	183	SER	0	-0.029	-0.001	20.014	0.086	0.086	0.000	0.000	0.000	0.000
77	A	184	PHE	0	0.045	0.007	21.862	-0.243	-0.243	0.000	0.000	0.000	0.000
78	A	185	ASN	0	-0.049	-0.024	23.695	0.160	0.160	0.000	0.000	0.000	0.000
79	A	186	VAL	0	0.070	0.044	26.994	-0.317	-0.317	0.000	0.000	0.000	0.000
80	A	187	LYS	1	0.747	0.871	26.388	11.417	11.417	0.000	0.000	0.000	0.000
81	A	188	PHE	0	-0.065	-0.038	28.588	0.309	0.309	0.000	0.000	0.000	0.000
82	A	189	TYR	0	-0.005	-0.023	32.590	-0.133	-0.133	0.000	0.000	0.000	0.000
83	A	190	PRO	0	0.030	0.024	34.112	0.206	0.206	0.000	0.000	0.000	0.000
84	A	191	PRO	0	-0.005	-0.013	36.868	0.137	0.137	0.000	0.000	0.000	0.000
85	A	192	ASP	-1	-0.797	-0.885	40.111	-7.258	-7.258	0.000	0.000	0.000	0.000
86	A	193	PRO	0	0.023	0.010	37.810	-0.118	-0.118	0.000	0.000	0.000	0.000
87	A	194	ALA	0	0.028	0.027	38.476	-0.173	-0.173	0.000	0.000	0.000	0.000
88	A	195	GLN	0	-0.089	-0.059	39.847	-0.069	-0.069	0.000	0.000	0.000	0.000
89	A	196	LEU	0	-0.091	-0.022	33.423	-0.148	-0.148	0.000	0.000	0.000	0.000
90	A	197	SER	0	-0.001	-0.029	33.313	0.267	0.267	0.000	0.000	0.000	0.000
91	A	198	GLU	-1	-0.950	-0.978	29.430	-10.802	-10.802	0.000	0.000	0.000	0.000
92	A	199	ASP	-1	-0.808	-0.906	33.752	-8.566	-8.566	0.000	0.000	0.000	0.000
93	A	200	ILE	0	0.042	0.028	28.485	0.085	0.085	0.000	0.000	0.000	0.000
94	A	201	THR	0	-0.047	-0.047	30.143	-0.258	-0.258	0.000	0.000	0.000	0.000
95	A	202	ARG	1	0.819	0.885	31.303	8.579	8.579	0.000	0.000	0.000	0.000
96	A	203	TYR	0	0.034	0.029	31.181	-0.066	-0.066	0.000	0.000	0.000	0.000
97	A	204	TYR	0	-0.013	-0.042	25.973	0.089	0.089	0.000	0.000	0.000	0.000
98	A	205	LEU	0	-0.044	-0.025	30.808	0.021	0.021	0.000	0.000	0.000	0.000
99	A	206	CYS	0	-0.005	-0.010	33.370	0.253	0.253	0.000	0.000	0.000	0.000
100	A	207	LEU	0	0.000	0.020	29.986	0.147	0.147	0.000	0.000	0.000	0.000
101	A	208	GLN	0	0.004	0.003	30.370	-0.338	-0.338	0.000	0.000	0.000	0.000
102	A	209	LEU	0	-0.023	-0.013	32.947	0.209	0.209	0.000	0.000	0.000	0.000
103	A	210	ARG	1	0.861	0.910	35.922	8.821	8.821	0.000	0.000	0.000	0.000
104	A	211	ASP	-1	-0.766	-0.852	33.125	-9.161	-9.161	0.000	0.000	0.000	0.000
105	A	212	ASP	-1	-0.775	-0.844	34.879	-8.898	-8.898	0.000	0.000	0.000	0.000
106	A	213	ILE	0	-0.016	-0.007	36.930	0.207	0.207	0.000	0.000	0.000	0.000
107	A	214	VAL	0	0.000	0.007	37.972	0.169	0.169	0.000	0.000	0.000	0.000
108	A	215	SER	0	-0.064	-0.064	36.121	0.133	0.133	0.000	0.000	0.000	0.000
109	A	216	GLY	0	-0.024	-0.019	38.263	0.072	0.072	0.000	0.000	0.000	0.000
110	A	217	ARG	1	0.657	0.806	33.330	9.158	9.158	0.000	0.000	0.000	0.000
111	A	218	LEU	0	-0.020	0.006	39.468	0.045	0.045	0.000	0.000	0.000	0.000
112	A	219	PRO	0	-0.025	-0.018	41.455	0.099	0.099	0.000	0.000	0.000	0.000
113	A	220	CYS	0	-0.034	-0.028	44.818	0.006	0.006	0.000	0.000	0.000	0.000
114	A	221	SER	0	0.006	0.015	47.586	0.081	0.081	0.000	0.000	0.000	0.000
115	A	222	PHE	0	0.080	0.029	49.970	-0.100	-0.100	0.000	0.000	0.000	0.000
116	A	223	VAL	0	0.041	0.015	51.226	-0.059	-0.059	0.000	0.000	0.000	0.000
117	A	224	THR	0	0.010	-0.003	47.194	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	225	LEU	0	0.012	0.009	45.276	-0.117	-0.117	0.000	0.000	0.000	0.000
119	A	226	ALA	0	0.050	0.035	46.959	-0.117	-0.117	0.000	0.000	0.000	0.000
120	A	227	LEU	0	-0.027	-0.012	48.733	-0.043	-0.043	0.000	0.000	0.000	0.000
121	A	228	LEU	0	-0.025	-0.001	43.271	-0.082	-0.082	0.000	0.000	0.000	0.000
122	A	229	GLY	0	0.047	0.015	44.162	-0.148	-0.148	0.000	0.000	0.000	0.000
123	A	230	SER	0	0.017	-0.001	44.737	-0.081	-0.081	0.000	0.000	0.000	0.000
124	A	231	TYR	0	-0.028	-0.020	43.865	0.052	0.052	0.000	0.000	0.000	0.000
125	A	232	THR	0	-0.005	0.010	39.712	-0.206	-0.206	0.000	0.000	0.000	0.000
126	A	233	VAL	0	0.006	-0.001	41.451	-0.131	-0.131	0.000	0.000	0.000	0.000
127	A	234	GLN	0	-0.039	-0.036	43.671	0.044	0.044	0.000	0.000	0.000	0.000
128	A	235	SER	0	-0.128	-0.089	38.764	-0.053	-0.053	0.000	0.000	0.000	0.000
129	A	236	GLU	-1	-0.801	-0.870	36.538	-8.924	-8.924	0.000	0.000	0.000	0.000
130	A	237	LEU	0	-0.006	-0.017	39.846	-0.086	-0.086	0.000	0.000	0.000	0.000
131	A	238	GLY	0	0.007	0.039	42.887	0.079	0.079	0.000	0.000	0.000	0.000
132	A	239	ASP	-1	-0.800	-0.895	44.818	-6.433	-6.433	0.000	0.000	0.000	0.000
133	A	240	TYR	0	-0.016	-0.010	48.643	0.061	0.061	0.000	0.000	0.000	0.000
134	A	241	ASP	-1	-0.818	-0.955	50.695	-6.000	-6.000	0.000	0.000	0.000	0.000
135	A	242	PRO	0	-0.039	-0.021	52.035	-0.059	-0.059	0.000	0.000	0.000	0.000
136	A	243	ASP	-1	-0.924	-0.946	53.472	-5.783	-5.783	0.000	0.000	0.000	0.000
137	A	244	GLU	-1	-0.978	-0.981	47.018	-6.923	-6.923	0.000	0.000	0.000	0.000
138	A	245	CYS	0	-0.117	-0.029	49.002	-0.141	-0.141	0.000	0.000	0.000	0.000
139	A	246	GLY	0	0.055	0.026	50.747	0.157	0.157	0.000	0.000	0.000	0.000
140	A	247	SER	0	-0.073	-0.077	51.646	-0.066	-0.066	0.000	0.000	0.000	0.000
141	A	248	ASP	-1	-0.917	-0.955	48.632	-6.548	-6.548	0.000	0.000	0.000	0.000
142	A	249	TYR	0	-0.046	-0.040	47.258	-0.083	-0.083	0.000	0.000	0.000	0.000
143	A	250	ILE	0	-0.010	-0.006	45.042	-0.167	-0.167	0.000	0.000	0.000	0.000
144	A	251	SER	0	-0.013	-0.005	45.536	-0.014	-0.014	0.000	0.000	0.000	0.000
145	A	252	GLU	-1	-0.958	-0.972	40.459	-7.726	-7.726	0.000	0.000	0.000	0.000
146	A	253	PHE	0	-0.050	-0.014	39.546	-0.260	-0.260	0.000	0.000	0.000	0.000
147	A	254	ARG	1	0.908	0.961	36.293	8.388	8.388	0.000	0.000	0.000	0.000
148	A	255	PHE	0	0.049	0.001	41.025	-0.156	-0.156	0.000	0.000	0.000	0.000
149	A	256	ALA	0	-0.004	-0.018	43.241	0.057	0.057	0.000	0.000	0.000	0.000
150	A	257	PRO	0	-0.050	-0.005	42.328	-0.017	-0.017	0.000	0.000	0.000	0.000
151	A	258	ASN	0	-0.066	-0.032	43.351	-0.024	-0.024	0.000	0.000	0.000	0.000
152	A	259	HIS	0	0.080	0.056	45.066	-0.063	-0.063	0.000	0.000	0.000	0.000
153	A	260	THR	0	-0.032	-0.017	47.771	0.060	0.060	0.000	0.000	0.000	0.000
154	A	261	LYS	1	1.030	0.993	50.936	5.714	5.714	0.000	0.000	0.000	0.000
155	A	262	GLU	-1	-0.867	-0.919	53.411	-5.727	-5.727	0.000	0.000	0.000	0.000
156	A	263	LEU	0	-0.044	-0.027	47.400	0.017	0.017	0.000	0.000	0.000	0.000
157	A	264	GLU	-1	-0.859	-0.940	48.645	-6.611	-6.611	0.000	0.000	0.000	0.000
158	A	265	ASP	-1	-0.880	-0.945	50.844	-5.765	-5.765	0.000	0.000	0.000	0.000
159	A	266	LYS	1	0.764	0.868	53.079	5.709	5.709	0.000	0.000	0.000	0.000
160	A	267	VAL	0	-0.010	-0.001	47.148	0.008	0.008	0.000	0.000	0.000	0.000
161	A	268	ILE	0	0.033	0.028	50.401	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	269	GLU	-1	-0.891	-0.917	51.920	-5.591	-5.591	0.000	0.000	0.000	0.000
163	A	270	LEU	0	-0.015	-0.025	51.403	0.030	0.030	0.000	0.000	0.000	0.000
164	A	271	HIS	0	0.031	0.040	47.369	0.076	0.076	0.000	0.000	0.000	0.000
165	A	272	LYS	1	0.933	0.983	50.475	5.758	5.758	0.000	0.000	0.000	0.000
166	A	273	SER	0	-0.109	-0.063	53.107	0.030	0.030	0.000	0.000	0.000	0.000
167	A	274	HIS	1	0.798	0.896	47.832	6.492	6.492	0.000	0.000	0.000	0.000
168	A	275	ARG	1	0.896	0.967	49.962	6.061	6.061	0.000	0.000	0.000	0.000
169	A	276	GLY	0	-0.008	-0.013	50.004	0.097	0.097	0.000	0.000	0.000	0.000
170	A	277	MET	0	-0.096	-0.010	45.724	-0.125	-0.125	0.000	0.000	0.000	0.000
171	A	278	THR	0	0.021	0.017	42.820	-0.155	-0.155	0.000	0.000	0.000	0.000
172	A	279	PRO	0	0.084	0.023	39.045	0.074	0.074	0.000	0.000	0.000	0.000
173	A	280	ALA	0	0.067	0.047	39.426	-0.020	-0.020	0.000	0.000	0.000	0.000
174	A	281	GLU	-1	-0.857	-0.925	40.402	-6.716	-6.716	0.000	0.000	0.000	0.000
175	A	282	ALA	0	0.020	-0.001	42.592	0.069	0.069	0.000	0.000	0.000	0.000
176	A	283	GLU	-1	-0.829	-0.919	37.120	-8.523	-8.523	0.000	0.000	0.000	0.000
177	A	284	MET	0	-0.025	-0.016	40.566	-0.029	-0.029	0.000	0.000	0.000	0.000
178	A	285	HIS	0	-0.032	-0.020	42.178	0.071	0.071	0.000	0.000	0.000	0.000
179	A	286	PHE	0	-0.025	0.000	38.910	0.096	0.096	0.000	0.000	0.000	0.000
180	A	287	LEU	0	-0.004	-0.014	37.464	0.048	0.048	0.000	0.000	0.000	0.000
181	A	288	GLU	-1	-0.796	-0.855	41.573	-6.944	-6.944	0.000	0.000	0.000	0.000
182	A	289	ASN	0	-0.042	-0.039	44.978	0.247	0.247	0.000	0.000	0.000	0.000
183	A	290	ALA	0	0.032	0.009	41.362	0.058	0.058	0.000	0.000	0.000	0.000
184	A	291	LYS	1	0.757	0.849	41.966	7.236	7.236	0.000	0.000	0.000	0.000
185	A	292	LYS	1	0.782	0.879	42.944	6.758	6.758	0.000	0.000	0.000	0.000
186	A	293	LEU	0	-0.021	0.008	43.647	0.171	0.171	0.000	0.000	0.000	0.000
187	A	294	SER	0	-0.035	-0.028	44.878	-0.045	-0.045	0.000	0.000	0.000	0.000
188	A	295	MET	0	-0.042	-0.020	42.052	0.035	0.035	0.000	0.000	0.000	0.000
189	A	296	TYR	0	0.010	0.005	38.532	-0.265	-0.265	0.000	0.000	0.000	0.000
190	A	297	GLY	0	0.034	0.002	36.814	0.033	0.033	0.000	0.000	0.000	0.000
191	A	298	VAL	0	-0.118	-0.040	37.278	-0.076	-0.076	0.000	0.000	0.000	0.000
192	A	299	ASP	-1	-0.823	-0.900	33.401	-9.311	-9.311	0.000	0.000	0.000	0.000
193	A	300	LEU	0	-0.003	-0.016	36.218	0.159	0.159	0.000	0.000	0.000	0.000
194	A	301	HIS	0	-0.079	-0.052	32.757	-0.111	-0.111	0.000	0.000	0.000	0.000
195	A	302	HIS	0	0.020	0.007	37.785	0.082	0.082	0.000	0.000	0.000	0.000
196	A	303	ALA	0	-0.074	-0.046	39.029	-0.171	-0.171	0.000	0.000	0.000	0.000
197	A	304	LYS	1	0.850	0.932	41.609	6.626	6.626	0.000	0.000	0.000	0.000
198	A	305	ASP	-1	-0.779	-0.883	44.798	-6.323	-6.323	0.000	0.000	0.000	0.000
199	A	306	SER	0	-0.034	-0.042	47.388	-0.044	-0.044	0.000	0.000	0.000	0.000
200	A	307	GLU	-1	-0.979	-0.972	49.347	-5.631	-5.631	0.000	0.000	0.000	0.000
201	A	308	GLY	0	-0.048	-0.018	48.097	0.051	0.051	0.000	0.000	0.000	0.000
202	A	309	VAL	0	0.030	0.012	49.084	-0.024	-0.024	0.000	0.000	0.000	0.000
203	A	310	GLU	-1	-0.906	-0.949	45.102	-6.730	-6.730	0.000	0.000	0.000	0.000
204	A	311	ILE	0	-0.024	-0.001	44.525	0.085	0.085	0.000	0.000	0.000	0.000
205	A	312	MET	0	-0.034	-0.023	41.901	-0.195	-0.195	0.000	0.000	0.000	0.000
206	A	313	LEU	0	-0.011	-0.007	40.171	0.140	0.140	0.000	0.000	0.000	0.000
207	A	314	GLY	0	0.030	0.014	39.764	-0.174	-0.174	0.000	0.000	0.000	0.000
208	A	315	VAL	0	-0.031	-0.015	35.567	0.175	0.175	0.000	0.000	0.000	0.000
209	A	316	CYS	0	0.047	0.051	37.596	-0.021	-0.021	0.000	0.000	0.000	0.000
210	A	317	ALA	0	0.096	0.058	38.440	0.031	0.031	0.000	0.000	0.000	0.000
211	A	318	SER	0	0.022	-0.002	39.388	0.169	0.169	0.000	0.000	0.000	0.000
212	A	319	GLY	0	0.039	-0.038	41.848	0.126	0.126	0.000	0.000	0.000	0.000
213	A	320	LEU	0	-0.020	0.018	39.993	-0.142	-0.142	0.000	0.000	0.000	0.000
214	A	321	LEU	0	-0.040	-0.021	42.514	0.268	0.268	0.000	0.000	0.000	0.000
215	A	322	ILE	0	0.020	0.004	43.867	-0.115	-0.115	0.000	0.000	0.000	0.000
216	A	323	TYR	0	0.001	-0.014	43.429	0.110	0.110	0.000	0.000	0.000	0.000
217	A	324	ARG	1	0.989	0.988	47.222	5.734	5.734	0.000	0.000	0.000	0.000
218	A	325	ASP	-1	-0.831	-0.916	49.576	-5.905	-5.905	0.000	0.000	0.000	0.000
219	A	326	ARG	1	0.922	0.954	47.559	6.462	6.462	0.000	0.000	0.000	0.000
220	A	327	LEU	0	0.024	0.032	49.080	-0.012	-0.012	0.000	0.000	0.000	0.000
221	A	328	ARG	1	0.950	0.977	47.700	6.279	6.279	0.000	0.000	0.000	0.000
222	A	329	ILE	0	0.005	-0.006	49.839	0.108	0.108	0.000	0.000	0.000	0.000
223	A	330	ASN	0	0.004	-0.003	49.185	0.080	0.080	0.000	0.000	0.000	0.000
224	A	331	ARG	1	0.846	0.924	45.384	6.709	6.709	0.000	0.000	0.000	0.000
225	A	332	PHE	0	0.012	0.015	45.447	0.125	0.125	0.000	0.000	0.000	0.000
226	A	333	ALA	0	-0.009	0.002	44.724	-0.186	-0.186	0.000	0.000	0.000	0.000
227	A	334	TRP	0	0.074	0.010	38.434	0.095	0.095	0.000	0.000	0.000	0.000
228	A	335	PRO	0	-0.011	-0.011	42.993	-0.008	-0.008	0.000	0.000	0.000	0.000
229	A	336	LYS	1	0.819	0.893	45.172	6.303	6.303	0.000	0.000	0.000	0.000
230	A	337	VAL	0	-0.047	-0.003	41.745	0.078	0.078	0.000	0.000	0.000	0.000
231	A	338	LEU	0	0.003	-0.006	43.286	-0.124	-0.124	0.000	0.000	0.000	0.000
232	A	339	LYS	1	0.916	0.947	40.055	7.485	7.485	0.000	0.000	0.000	0.000
233	A	340	ILE	0	0.068	0.057	37.131	0.135	0.135	0.000	0.000	0.000	0.000
234	A	341	SER	0	-0.077	-0.048	36.995	-0.116	-0.116	0.000	0.000	0.000	0.000
235	A	342	TYR	0	0.060	0.044	31.529	-0.073	-0.073	0.000	0.000	0.000	0.000
236	A	343	LYS	1	0.966	0.978	36.851	7.167	7.167	0.000	0.000	0.000	0.000
237	A	344	ARG	1	0.967	0.983	35.799	7.382	7.382	0.000	0.000	0.000	0.000
238	A	345	ASN	0	0.025	0.011	35.803	-0.316	-0.316	0.000	0.000	0.000	0.000
239	A	346	ASN	0	-0.024	-0.007	37.628	0.050	0.050	0.000	0.000	0.000	0.000
240	A	347	PHE	0	0.078	0.038	37.077	-0.199	-0.199	0.000	0.000	0.000	0.000
241	A	348	TYR	0	-0.005	-0.005	39.386	0.144	0.144	0.000	0.000	0.000	0.000
242	A	349	ILE	0	0.041	0.027	40.926	-0.221	-0.221	0.000	0.000	0.000	0.000
243	A	350	LYS	1	0.829	0.914	43.301	6.826	6.826	0.000	0.000	0.000	0.000
244	A	351	ILE	0	0.039	0.027	45.925	-0.103	-0.103	0.000	0.000	0.000	0.000
245	A	352	ARG	1	0.904	0.943	48.677	6.247	6.247	0.000	0.000	0.000	0.000
246	A	353	PRO	0	-0.026	0.000	52.147	0.006	0.006	0.000	0.000	0.000	0.000
247	A	354	GLY	0	0.012	0.003	54.657	0.057	0.057	0.000	0.000	0.000	0.000
248	A	355	GLU	-1	-0.927	-0.958	57.290	-5.168	-5.168	0.000	0.000	0.000	0.000
249	A	356	PHE	0	0.035	0.004	59.068	-0.051	-0.051	0.000	0.000	0.000	0.000
250	A	357	GLU	-1	-0.872	-0.901	52.643	-6.141	-6.141	0.000	0.000	0.000	0.000
251	A	358	GLN	0	0.014	0.003	55.677	-0.046	-0.046	0.000	0.000	0.000	0.000
252	A	359	PHE	0	0.003	-0.007	55.385	0.008	0.008	0.000	0.000	0.000	0.000
253	A	360	GLU	-1	-0.821	-0.887	49.531	-6.459	-6.459	0.000	0.000	0.000	0.000
254	A	361	SER	0	0.015	0.006	50.784	0.063	0.063	0.000	0.000	0.000	0.000
255	A	362	THR	0	-0.067	-0.040	45.141	-0.194	-0.194	0.000	0.000	0.000	0.000
256	A	363	ILE	0	0.045	0.033	46.674	0.109	0.109	0.000	0.000	0.000	0.000
257	A	364	GLY	0	-0.032	-0.035	44.127	-0.195	-0.195	0.000	0.000	0.000	0.000
258	A	365	PHE	0	0.035	0.026	41.907	0.090	0.090	0.000	0.000	0.000	0.000
259	A	366	LYS	1	0.887	0.932	41.592	6.867	6.867	0.000	0.000	0.000	0.000
260	A	367	LEU	0	0.049	0.016	36.243	0.002	0.002	0.000	0.000	0.000	0.000
261	A	368	PRO	0	0.041	0.015	36.120	0.064	0.064	0.000	0.000	0.000	0.000
262	A	369	ASN	0	-0.003	-0.009	32.561	-0.142	-0.142	0.000	0.000	0.000	0.000
263	A	370	HIS	0	0.017	-0.005	29.795	-0.055	-0.055	0.000	0.000	0.000	0.000
264	A	371	ARG	1	0.808	0.884	27.407	9.409	9.409	0.000	0.000	0.000	0.000
265	A	372	ALA	0	0.042	0.023	30.447	-0.189	-0.189	0.000	0.000	0.000	0.000
266	A	373	ALA	0	0.036	0.033	32.959	0.005	0.005	0.000	0.000	0.000	0.000
267	A	374	LYS	1	0.845	0.920	28.410	10.073	10.073	0.000	0.000	0.000	0.000
268	A	375	ARG	1	0.859	0.911	27.128	10.007	10.007	0.000	0.000	0.000	0.000
269	A	376	LEU	0	0.058	0.047	30.546	-0.094	-0.094	0.000	0.000	0.000	0.000
270	A	377	TRP	0	-0.005	-0.012	29.747	-0.133	-0.133	0.000	0.000	0.000	0.000
271	A	378	LYS	1	0.841	0.917	25.504	11.652	11.652	0.000	0.000	0.000	0.000
272	A	379	VAL	0	0.066	0.049	30.967	-0.073	-0.073	0.000	0.000	0.000	0.000
273	A	380	CYS	0	-0.032	-0.011	32.212	0.201	0.201	0.000	0.000	0.000	0.000
274	A	381	VAL	0	-0.016	-0.002	32.182	0.097	0.097	0.000	0.000	0.000	0.000
275	A	382	GLU	-1	-0.867	-0.920	27.418	-11.142	-11.142	0.000	0.000	0.000	0.000
276	A	383	HIS	0	0.054	0.026	31.930	0.098	0.098	0.000	0.000	0.000	0.000
277	A	384	HIS	0	-0.040	-0.001	34.777	0.127	0.127	0.000	0.000	0.000	0.000
278	A	385	THR	0	-0.051	-0.056	32.282	0.156	0.156	0.000	0.000	0.000	0.000
279	A	386	PHE	0	0.017	0.013	30.206	0.102	0.102	0.000	0.000	0.000	0.000
280	A	387	PHE	0	0.046	0.001	34.022	0.058	0.058	0.000	0.000	0.000	0.000
281	A	388	ARG	1	0.841	0.934	37.459	8.145	8.145	0.000	0.000	0.000	0.000
282	A	389	LEU	0	-0.053	-0.038	32.758	0.156	0.156	0.000	0.000	0.000	0.000
283	A	390	LEU	0	-0.012	0.030	34.804	0.147	0.147	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:108:LYS)