FMO DATABASE

FMODB ID: MV7YZ

Calculation Name: 3LHX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3LHX

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H2

Base Structure: X-ray

Registration Date: 2023-09-20

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	307
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4542235.418393
FMO2-HF: Nuclear repulsion	4423527.052694
FMO2-HF: Total energy	-118708.365698
FMO2-MP2: Total energy	-119054.3757

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:75:SER)

Summations of interaction energy for fragment #1(A:75: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.
-14.646	-6.826	5.657	-5.523	-7.952	-0.03

Interaction energy analysis for fragmet #1(A:75:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.023 / q_NPA : -0.006

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	77	LYS	1	0.876	0.948	3.112	-0.032	2.073	0.148	-1.237	-1.015	-0.001
4	A	78	ILE	0	-0.015	-0.012	5.093	0.347	0.405	-0.001	-0.005	-0.052	0.000
5	A	79	ALA	0	0.003	0.009	8.639	0.184	0.184	0.000	0.000	0.000	0.000
6	A	80	VAL	0	-0.049	-0.029	11.260	-0.001	-0.001	0.000	0.000	0.000	0.000
7	A	81	ILE	0	0.035	0.019	14.426	0.048	0.048	0.000	0.000	0.000	0.000
8	A	82	GLY	0	0.045	0.034	17.515	0.003	0.003	0.000	0.000	0.000	0.000
9	A	83	GLU	-1	-0.822	-0.879	20.943	-0.072	-0.072	0.000	0.000	0.000	0.000
10	A	84	CYS	0	-0.045	-0.003	21.706	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	85	MET	0	-0.086	-0.021	23.723	0.007	0.007	0.000	0.000	0.000	0.000
12	A	86	ILE	0	0.038	0.006	27.125	0.001	0.001	0.000	0.000	0.000	0.000
13	A	87	GLU	-1	-0.863	-0.899	29.167	-0.061	-0.061	0.000	0.000	0.000	0.000
14	A	88	LEU	0	-0.021	-0.006	30.832	0.005	0.005	0.000	0.000	0.000	0.000
15	A	89	SER	0	0.036	0.031	33.318	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	90	GLU	-1	-0.871	-0.907	35.654	-0.026	-0.026	0.000	0.000	0.000	0.000
17	A	91	LYS	1	0.774	0.869	36.628	0.030	0.030	0.000	0.000	0.000	0.000
18	A	92	GLY	0	0.120	0.073	41.007	0.002	0.002	0.000	0.000	0.000	0.000
19	A	93	ALA	0	-0.048	-0.026	43.853	0.001	0.001	0.000	0.000	0.000	0.000
20	A	94	ASP	-1	-0.815	-0.873	38.663	-0.024	-0.024	0.000	0.000	0.000	0.000
21	A	95	VAL	0	0.050	0.019	37.903	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	96	LYS	1	0.798	0.879	33.765	0.027	0.027	0.000	0.000	0.000	0.000
23	A	97	ARG	1	0.902	0.940	29.942	0.017	0.017	0.000	0.000	0.000	0.000
24	A	98	GLY	0	0.003	0.001	28.611	0.003	0.003	0.000	0.000	0.000	0.000
25	A	99	PHE	0	-0.015	-0.023	21.622	0.003	0.003	0.000	0.000	0.000	0.000
26	A	100	GLY	0	0.059	0.038	24.651	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	101	GLY	0	0.036	0.007	23.912	0.005	0.005	0.000	0.000	0.000	0.000
28	A	102	ASP	-1	-0.782	-0.841	22.502	-0.156	-0.156	0.000	0.000	0.000	0.000
29	A	103	THR	0	0.025	0.008	18.633	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	104	LEU	0	0.004	0.028	17.608	-0.024	-0.024	0.000	0.000	0.000	0.000
31	A	105	ASN	0	0.018	-0.020	17.985	0.008	0.008	0.000	0.000	0.000	0.000
32	A	106	THR	0	-0.038	-0.025	15.691	0.002	0.002	0.000	0.000	0.000	0.000
33	A	107	SER	0	-0.004	-0.026	13.841	-0.041	-0.041	0.000	0.000	0.000	0.000
34	A	108	VAL	0	0.011	0.010	13.457	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	109	TYR	0	0.008	-0.028	14.898	0.006	0.006	0.000	0.000	0.000	0.000
36	A	110	ILE	0	-0.029	0.009	9.870	-0.014	-0.014	0.000	0.000	0.000	0.000
37	A	111	ALA	0	0.016	0.000	10.233	-0.039	-0.039	0.000	0.000	0.000	0.000
38	A	112	ARG	1	0.726	0.820	11.322	0.101	0.101	0.000	0.000	0.000	0.000
39	A	113	GLN	0	-0.056	-0.021	12.423	0.012	0.012	0.000	0.000	0.000	0.000
40	A	114	VAL	0	-0.032	0.001	7.268	-0.046	-0.046	0.000	0.000	0.000	0.000
41	A	115	ASP	-1	-0.840	-0.915	7.018	-0.474	-0.474	0.000	0.000	0.000	0.000
42	A	116	PRO	0	0.016	0.002	5.100	-0.647	-0.539	-0.001	-0.006	-0.101	0.000
43	A	117	ALA	0	-0.025	-0.007	2.962	-0.005	1.051	0.196	-0.496	-0.757	-0.003
44	A	118	ALA	0	-0.043	-0.026	2.348	-4.748	-3.161	4.176	-2.236	-3.528	-0.027
45	A	119	LEU	0	-0.047	-0.037	2.915	-3.401	-2.176	0.705	-0.806	-1.124	-0.007
46	A	120	THR	0	0.027	0.028	2.845	-1.681	0.010	0.435	-0.734	-1.391	0.008
47	A	121	VAL	0	-0.001	-0.009	5.062	-0.843	-0.853	-0.001	-0.003	0.016	0.000
48	A	122	HIS	0	0.014	0.005	5.406	0.080	0.080	0.000	0.000	0.000	0.000
49	A	123	TYR	0	-0.005	0.000	10.466	-0.073	-0.073	0.000	0.000	0.000	0.000
50	A	124	VAL	0	-0.008	-0.002	13.619	0.031	0.031	0.000	0.000	0.000	0.000
51	A	125	THR	0	0.004	-0.039	16.132	0.002	0.002	0.000	0.000	0.000	0.000
52	A	126	ALA	0	-0.011	-0.009	19.800	0.005	0.005	0.000	0.000	0.000	0.000
53	A	127	LEU	0	-0.043	-0.024	21.707	0.000	0.000	0.000	0.000	0.000	0.000
54	A	128	GLY	0	0.100	0.056	24.690	0.001	0.001	0.000	0.000	0.000	0.000
55	A	129	THR	0	-0.005	-0.013	26.183	0.002	0.002	0.000	0.000	0.000	0.000
56	A	130	ASP	-1	-0.733	-0.830	28.333	-0.019	-0.019	0.000	0.000	0.000	0.000
57	A	131	SER	0	0.061	0.009	28.217	0.001	0.001	0.000	0.000	0.000	0.000
58	A	132	PHE	0	-0.019	-0.010	28.284	0.002	0.002	0.000	0.000	0.000	0.000
59	A	133	SER	0	0.001	-0.042	25.096	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	134	GLN	0	-0.054	-0.032	22.572	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	135	GLN	0	0.008	-0.006	23.616	0.003	0.003	0.000	0.000	0.000	0.000
62	A	136	MET	0	-0.027	0.008	22.360	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	137	LEU	0	0.009	0.008	18.823	0.002	0.002	0.000	0.000	0.000	0.000
64	A	138	ASP	-1	-0.820	-0.902	18.560	0.055	0.055	0.000	0.000	0.000	0.000
65	A	139	ALA	0	-0.018	-0.001	19.564	0.009	0.009	0.000	0.000	0.000	0.000
66	A	140	TRP	0	0.012	-0.019	16.424	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	141	HIS	1	0.872	0.937	14.869	-0.059	-0.059	0.000	0.000	0.000	0.000
68	A	142	GLY	0	-0.016	0.005	15.086	0.031	0.031	0.000	0.000	0.000	0.000
69	A	143	GLU	-1	-0.820	-0.869	15.703	-0.047	-0.047	0.000	0.000	0.000	0.000
70	A	144	ASN	0	-0.057	-0.029	10.576	0.018	0.018	0.000	0.000	0.000	0.000
71	A	145	VAL	0	-0.021	0.003	10.337	0.049	0.049	0.000	0.000	0.000	0.000
72	A	146	ASP	-1	-0.837	-0.896	9.180	0.271	0.271	0.000	0.000	0.000	0.000
73	A	147	THR	0	0.029	-0.010	11.244	-0.086	-0.086	0.000	0.000	0.000	0.000
74	A	148	SER	0	-0.053	-0.038	11.293	-0.051	-0.051	0.000	0.000	0.000	0.000
75	A	149	LEU	0	0.009	0.002	11.600	-0.009	-0.009	0.000	0.000	0.000	0.000
76	A	150	THR	0	-0.046	-0.017	15.069	-0.018	-0.018	0.000	0.000	0.000	0.000
77	A	151	GLN	0	-0.043	0.008	17.896	0.029	0.029	0.000	0.000	0.000	0.000
78	A	152	ARG	1	0.835	0.921	21.293	0.003	0.003	0.000	0.000	0.000	0.000
79	A	153	MET	0	-0.068	-0.050	24.142	0.002	0.002	0.000	0.000	0.000	0.000
80	A	154	GLU	-1	-0.875	-0.942	27.511	-0.010	-0.010	0.000	0.000	0.000	0.000
81	A	155	ASN	0	-0.042	-0.017	30.735	0.002	0.002	0.000	0.000	0.000	0.000
82	A	156	ARG	1	0.817	0.912	29.570	0.042	0.042	0.000	0.000	0.000	0.000
83	A	157	LEU	0	0.039	0.027	30.422	0.004	0.004	0.000	0.000	0.000	0.000
84	A	158	PRO	0	0.010	-0.004	27.003	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	159	GLY	0	0.014	0.015	28.532	0.003	0.003	0.000	0.000	0.000	0.000
86	A	160	LEU	0	-0.039	-0.012	29.971	0.001	0.001	0.000	0.000	0.000	0.000
87	A	161	TYR	0	-0.074	-0.096	28.569	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	162	TYR	0	-0.052	-0.065	33.576	0.002	0.002	0.000	0.000	0.000	0.000
89	A	163	ILE	0	-0.018	-0.014	31.663	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	164	GLU	-1	-0.783	-0.852	36.364	-0.035	-0.035	0.000	0.000	0.000	0.000
91	A	165	THR	0	-0.064	-0.039	37.991	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	166	ASP	-1	-0.759	-0.830	40.428	-0.028	-0.028	0.000	0.000	0.000	0.000
93	A	167	SER	0	-0.042	-0.060	40.576	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	168	THR	0	-0.117	-0.079	36.587	0.000	0.000	0.000	0.000	0.000	0.000
95	A	169	GLY	0	-0.030	-0.016	38.707	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	170	GLU	-1	-0.936	-0.969	40.401	-0.044	-0.044	0.000	0.000	0.000	0.000
97	A	171	ARG	1	0.879	0.951	33.015	0.063	0.063	0.000	0.000	0.000	0.000
98	A	172	THR	0	0.016	0.017	38.893	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	173	PHE	0	-0.049	-0.030	32.348	0.000	0.000	0.000	0.000	0.000	0.000
100	A	174	TYR	0	-0.084	-0.051	36.943	0.000	0.000	0.000	0.000	0.000	0.000
101	A	175	TYR	0	0.003	-0.021	31.752	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	176	TRP	0	0.011	0.017	34.829	0.001	0.001	0.000	0.000	0.000	0.000
103	A	177	ARG	1	0.901	0.913	27.687	0.086	0.086	0.000	0.000	0.000	0.000
104	A	178	ASN	0	-0.031	-0.015	31.868	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	179	GLU	-1	-0.844	-0.913	33.311	-0.040	-0.040	0.000	0.000	0.000	0.000
106	A	180	ALA	0	0.036	0.034	28.435	0.003	0.003	0.000	0.000	0.000	0.000
107	A	181	ALA	0	0.025	0.004	26.452	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	182	ALA	0	0.018	0.014	24.025	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	183	LYS	1	0.828	0.919	24.817	0.063	0.063	0.000	0.000	0.000	0.000
110	A	184	PHE	0	-0.022	-0.024	26.911	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	185	TRP	0	0.027	0.024	18.514	0.004	0.004	0.000	0.000	0.000	0.000
112	A	186	LEU	0	0.043	0.039	21.405	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	187	ALA	0	-0.067	-0.039	24.438	0.004	0.004	0.000	0.000	0.000	0.000
114	A	188	SER	0	-0.001	-0.015	24.051	0.006	0.006	0.000	0.000	0.000	0.000
115	A	189	GLU	-1	-0.908	-0.972	26.305	-0.034	-0.034	0.000	0.000	0.000	0.000
116	A	190	GLN	0	0.010	0.004	21.090	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	191	SER	0	-0.022	0.005	20.996	-0.014	-0.014	0.000	0.000	0.000	0.000
118	A	192	ALA	0	0.047	0.014	20.740	-0.018	-0.018	0.000	0.000	0.000	0.000
119	A	193	ALA	0	0.067	0.042	19.611	-0.011	-0.011	0.000	0.000	0.000	0.000
120	A	194	ILE	0	-0.008	-0.007	15.949	-0.016	-0.016	0.000	0.000	0.000	0.000
121	A	195	CYS	0	-0.052	-0.034	15.806	-0.044	-0.044	0.000	0.000	0.000	0.000
122	A	196	GLU	-1	-0.931	-0.958	16.730	-0.127	-0.127	0.000	0.000	0.000	0.000
123	A	197	GLU	-1	-0.875	-0.944	10.218	-0.496	-0.496	0.000	0.000	0.000	0.000
124	A	198	LEU	0	-0.021	-0.017	12.060	-0.104	-0.104	0.000	0.000	0.000	0.000
125	A	199	ALA	0	-0.001	-0.006	12.966	-0.086	-0.086	0.000	0.000	0.000	0.000
126	A	200	ASN	0	-0.032	-0.011	11.278	0.059	0.059	0.000	0.000	0.000	0.000
127	A	201	PHE	0	-0.021	-0.003	8.401	-0.225	-0.225	0.000	0.000	0.000	0.000
128	A	202	ASP	-1	-0.808	-0.876	5.972	-2.619	-2.619	0.000	0.000	0.000	0.000
129	A	203	TYR	0	-0.006	-0.016	7.484	0.343	0.343	0.000	0.000	0.000	0.000
130	A	204	LEU	0	0.032	0.029	10.888	-0.029	-0.029	0.000	0.000	0.000	0.000
131	A	205	TYR	0	0.010	0.003	13.688	0.034	0.034	0.000	0.000	0.000	0.000
132	A	206	LEU	0	-0.014	-0.006	15.916	0.026	0.026	0.000	0.000	0.000	0.000
133	A	207	SER	0	0.015	-0.030	19.304	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	208	GLY	0	0.064	0.032	22.642	0.005	0.005	0.000	0.000	0.000	0.000
135	A	209	ILE	0	-0.051	-0.032	25.385	0.013	0.013	0.000	0.000	0.000	0.000
136	A	210	SER	0	-0.027	-0.045	20.848	0.012	0.012	0.000	0.000	0.000	0.000
137	A	211	LEU	0	0.018	0.014	23.842	0.007	0.007	0.000	0.000	0.000	0.000
138	A	212	ALA	0	0.003	0.011	26.159	0.010	0.010	0.000	0.000	0.000	0.000
139	A	213	ILE	0	-0.058	-0.013	24.801	0.010	0.010	0.000	0.000	0.000	0.000
140	A	214	LEU	0	0.002	0.022	23.852	0.007	0.007	0.000	0.000	0.000	0.000
141	A	215	SER	0	0.029	0.008	28.469	0.001	0.001	0.000	0.000	0.000	0.000
142	A	216	PRO	0	0.060	0.012	30.142	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	217	THR	0	0.022	0.003	30.695	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	218	SER	0	-0.001	-0.003	26.629	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	219	ARG	1	0.832	0.900	25.969	0.083	0.083	0.000	0.000	0.000	0.000
146	A	220	GLU	-1	-0.818	-0.907	26.163	-0.115	-0.115	0.000	0.000	0.000	0.000
147	A	221	LYS	1	0.865	0.931	24.502	0.081	0.081	0.000	0.000	0.000	0.000
148	A	222	LEU	0	0.012	0.013	19.918	-0.012	-0.012	0.000	0.000	0.000	0.000
149	A	223	LEU	0	-0.009	-0.009	21.701	-0.022	-0.022	0.000	0.000	0.000	0.000
150	A	224	SER	0	-0.062	-0.048	23.074	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	225	LEU	0	0.023	0.024	16.492	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	226	LEU	0	-0.028	-0.017	18.021	-0.031	-0.031	0.000	0.000	0.000	0.000
153	A	227	ARG	1	0.896	0.955	19.131	0.113	0.113	0.000	0.000	0.000	0.000
154	A	228	GLU	-1	-0.895	-0.936	19.398	-0.159	-0.159	0.000	0.000	0.000	0.000
155	A	229	CYS	0	-0.031	0.007	13.544	-0.016	-0.016	0.000	0.000	0.000	0.000
156	A	230	ARG	1	0.857	0.907	15.823	0.226	0.226	0.000	0.000	0.000	0.000
157	A	231	ALA	0	-0.059	-0.018	17.878	0.010	0.010	0.000	0.000	0.000	0.000
158	A	232	LYS	1	0.865	0.927	14.817	0.262	0.262	0.000	0.000	0.000	0.000
159	A	233	GLY	0	-0.052	-0.011	14.832	0.004	0.004	0.000	0.000	0.000	0.000
160	A	234	GLY	0	0.026	0.013	12.507	-0.080	-0.080	0.000	0.000	0.000	0.000
161	A	235	LYS	1	0.849	0.914	13.017	0.488	0.488	0.000	0.000	0.000	0.000
162	A	236	VAL	0	0.030	0.014	14.301	-0.070	-0.070	0.000	0.000	0.000	0.000
163	A	237	ILE	0	-0.027	-0.022	13.416	0.025	0.025	0.000	0.000	0.000	0.000
164	A	238	PHE	0	0.039	0.021	17.722	0.011	0.011	0.000	0.000	0.000	0.000
165	A	239	ASP	-1	-0.803	-0.886	20.805	-0.192	-0.192	0.000	0.000	0.000	0.000
166	A	240	ASN	0	0.009	-0.004	22.508	0.003	0.003	0.000	0.000	0.000	0.000
167	A	241	ASN	0	0.008	0.005	25.168	0.022	0.022	0.000	0.000	0.000	0.000
168	A	242	TYR	0	0.012	0.022	27.157	0.004	0.004	0.000	0.000	0.000	0.000
169	A	243	ARG	1	0.869	0.917	28.492	0.110	0.110	0.000	0.000	0.000	0.000
170	A	244	PRO	0	0.060	0.026	32.599	0.001	0.001	0.000	0.000	0.000	0.000
171	A	245	ARG	1	0.921	0.957	35.735	0.057	0.057	0.000	0.000	0.000	0.000
172	A	246	LEU	0	-0.047	-0.022	30.053	0.003	0.003	0.000	0.000	0.000	0.000
173	A	247	TRP	0	-0.017	0.003	29.173	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	248	ALA	0	-0.012	0.004	35.173	0.004	0.004	0.000	0.000	0.000	0.000
175	A	249	SER	0	-0.044	-0.057	37.646	0.003	0.003	0.000	0.000	0.000	0.000
176	A	250	LYS	1	0.924	0.976	37.395	0.065	0.065	0.000	0.000	0.000	0.000
177	A	251	GLU	-1	-0.836	-0.908	37.140	-0.065	-0.065	0.000	0.000	0.000	0.000
178	A	252	GLU	-1	-0.804	-0.878	34.473	-0.080	-0.080	0.000	0.000	0.000	0.000
179	A	253	THR	0	-0.001	-0.016	31.885	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	254	GLN	0	-0.059	-0.031	32.474	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	255	GLN	0	-0.002	0.006	33.384	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	256	VAL	0	0.013	0.013	28.611	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	257	TYR	0	-0.039	-0.051	28.539	-0.010	-0.010	0.000	0.000	0.000	0.000
184	A	258	GLN	0	-0.085	-0.039	28.647	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	259	GLN	0	-0.005	-0.010	28.591	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	260	MET	0	0.000	0.008	20.666	-0.007	-0.007	0.000	0.000	0.000	0.000
187	A	261	LEU	0	-0.041	-0.020	24.406	-0.020	-0.020	0.000	0.000	0.000	0.000
188	A	262	GLU	-1	-0.846	-0.903	25.864	-0.115	-0.115	0.000	0.000	0.000	0.000
189	A	263	CYS	0	-0.136	-0.063	22.498	0.003	0.003	0.000	0.000	0.000	0.000
190	A	264	THR	0	-0.013	-0.023	20.806	-0.033	-0.033	0.000	0.000	0.000	0.000
191	A	265	ASP	-1	-0.820	-0.887	17.932	-0.294	-0.294	0.000	0.000	0.000	0.000
192	A	266	ILE	0	-0.050	-0.032	15.716	0.009	0.009	0.000	0.000	0.000	0.000
193	A	267	ALA	0	0.033	0.020	19.746	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	268	PHE	0	-0.021	-0.018	17.359	0.006	0.006	0.000	0.000	0.000	0.000
195	A	269	LEU	0	0.000	-0.017	22.856	0.006	0.006	0.000	0.000	0.000	0.000
196	A	270	THR	0	0.000	-0.021	26.600	0.000	0.000	0.000	0.000	0.000	0.000
197	A	271	LEU	0	0.058	0.015	28.454	0.003	0.003	0.000	0.000	0.000	0.000
198	A	272	ASP	-1	-0.868	-0.939	31.741	-0.086	-0.086	0.000	0.000	0.000	0.000
199	A	273	ASP	-1	-0.832	-0.917	29.547	-0.107	-0.107	0.000	0.000	0.000	0.000
200	A	274	GLU	-1	-0.836	-0.906	30.406	-0.115	-0.115	0.000	0.000	0.000	0.000
201	A	275	ASP	-1	-0.800	-0.896	33.139	-0.075	-0.075	0.000	0.000	0.000	0.000
202	A	276	ALA	0	-0.050	-0.013	35.479	0.005	0.005	0.000	0.000	0.000	0.000
203	A	277	LEU	0	-0.062	-0.034	32.343	0.006	0.006	0.000	0.000	0.000	0.000
204	A	278	TRP	0	-0.028	-0.028	32.123	0.006	0.006	0.000	0.000	0.000	0.000
205	A	279	GLY	0	-0.045	-0.002	37.474	0.004	0.004	0.000	0.000	0.000	0.000
206	A	280	GLN	0	-0.077	-0.052	38.747	0.000	0.000	0.000	0.000	0.000	0.000
207	A	281	GLN	0	-0.049	-0.021	37.568	0.004	0.004	0.000	0.000	0.000	0.000
208	A	282	PRO	0	0.032	0.029	37.837	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	283	VAL	0	0.050	0.018	32.354	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	284	GLU	-1	-0.898	-0.962	33.563	-0.087	-0.087	0.000	0.000	0.000	0.000
211	A	285	ASP	-1	-0.856	-0.930	34.668	-0.076	-0.076	0.000	0.000	0.000	0.000
212	A	286	VAL	0	-0.070	-0.029	30.904	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	287	ILE	0	0.000	0.005	29.371	-0.009	-0.009	0.000	0.000	0.000	0.000
214	A	288	ALA	0	0.018	0.012	30.465	-0.006	-0.006	0.000	0.000	0.000	0.000
215	A	289	ARG	1	0.914	0.948	32.477	0.095	0.095	0.000	0.000	0.000	0.000
216	A	290	THR	0	-0.010	-0.012	26.900	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	291	HIS	1	0.768	0.847	25.848	0.137	0.137	0.000	0.000	0.000	0.000
218	A	292	ASN	0	-0.092	-0.048	29.011	0.003	0.003	0.000	0.000	0.000	0.000
219	A	293	ALA	0	-0.008	0.019	29.074	0.004	0.004	0.000	0.000	0.000	0.000
220	A	294	GLY	0	0.018	0.007	27.118	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	295	VAL	0	-0.026	0.016	22.803	-0.013	-0.013	0.000	0.000	0.000	0.000
222	A	296	LYS	1	0.876	0.946	20.959	0.178	0.178	0.000	0.000	0.000	0.000
223	A	297	GLU	-1	-0.785	-0.852	19.020	-0.278	-0.278	0.000	0.000	0.000	0.000
224	A	298	VAL	0	0.010	0.009	22.247	-0.012	-0.012	0.000	0.000	0.000	0.000
225	A	299	VAL	0	-0.004	0.001	20.476	0.009	0.009	0.000	0.000	0.000	0.000
226	A	300	VAL	0	0.038	0.022	23.926	0.000	0.000	0.000	0.000	0.000	0.000
227	A	301	LYS	1	0.801	0.912	22.690	0.182	0.182	0.000	0.000	0.000	0.000
228	A	302	ARG	1	0.882	0.915	27.231	0.102	0.102	0.000	0.000	0.000	0.000
229	A	303	GLY	0	0.031	0.018	29.681	0.008	0.008	0.000	0.000	0.000	0.000
230	A	304	ALA	0	-0.046	-0.029	30.235	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	305	ASP	-1	-0.847	-0.905	32.733	-0.082	-0.082	0.000	0.000	0.000	0.000
232	A	306	SER	0	-0.084	-0.060	30.157	-0.006	-0.006	0.000	0.000	0.000	0.000
233	A	307	CYS	0	-0.087	-0.037	24.885	-0.007	-0.007	0.000	0.000	0.000	0.000
234	A	308	LEU	0	0.025	0.019	27.421	0.003	0.003	0.000	0.000	0.000	0.000
235	A	309	VAL	0	0.006	-0.006	22.046	-0.010	-0.010	0.000	0.000	0.000	0.000
236	A	310	SER	0	0.017	0.022	25.261	0.012	0.012	0.000	0.000	0.000	0.000
237	A	311	ILE	0	0.011	0.004	21.006	-0.014	-0.014	0.000	0.000	0.000	0.000
238	A	312	ALA	0	0.016	0.010	24.619	0.015	0.015	0.000	0.000	0.000	0.000
239	A	313	GLY	0	-0.006	-0.014	26.067	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	314	GLU	-1	-0.901	-0.948	23.558	-0.149	-0.149	0.000	0.000	0.000	0.000
241	A	315	ALA	0	-0.023	-0.009	28.009	0.000	0.000	0.000	0.000	0.000	0.000
242	A	316	LEU	0	-0.027	-0.013	28.290	-0.009	-0.009	0.000	0.000	0.000	0.000
243	A	317	VAL	0	-0.008	-0.001	24.553	0.004	0.004	0.000	0.000	0.000	0.000
244	A	318	ASP	-1	-0.830	-0.883	27.681	-0.103	-0.103	0.000	0.000	0.000	0.000
245	A	319	VAL	0	0.001	-0.004	24.895	0.003	0.003	0.000	0.000	0.000	0.000
246	A	320	PRO	0	0.030	0.017	27.932	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	321	ALA	0	0.025	0.024	27.913	-0.006	-0.006	0.000	0.000	0.000	0.000
248	A	322	VAL	0	0.001	-0.006	28.072	0.007	0.007	0.000	0.000	0.000	0.000
249	A	323	LYS	1	0.950	0.973	30.392	0.063	0.063	0.000	0.000	0.000	0.000
250	A	324	LEU	0	0.042	0.021	30.525	0.002	0.002	0.000	0.000	0.000	0.000
251	A	325	PRO	0	-0.068	-0.028	33.739	0.001	0.001	0.000	0.000	0.000	0.000
252	A	326	LYS	1	1.026	0.998	36.263	0.047	0.047	0.000	0.000	0.000	0.000
253	A	327	GLU	-1	-0.840	-0.915	37.436	-0.049	-0.049	0.000	0.000	0.000	0.000
254	A	328	LYS	1	0.858	0.920	33.821	0.052	0.052	0.000	0.000	0.000	0.000
255	A	329	VAL	0	-0.027	-0.013	32.627	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	330	ILE	0	-0.028	0.002	32.933	0.004	0.004	0.000	0.000	0.000	0.000
257	A	331	ASP	-1	-0.789	-0.894	31.048	-0.064	-0.064	0.000	0.000	0.000	0.000
258	A	332	THR	0	-0.017	-0.004	30.242	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	333	THR	0	-0.056	-0.060	27.805	-0.008	-0.008	0.000	0.000	0.000	0.000
260	A	334	ALA	0	0.047	0.029	23.674	0.000	0.000	0.000	0.000	0.000	0.000
261	A	335	ALA	0	0.008	0.037	23.943	-0.013	-0.013	0.000	0.000	0.000	0.000
262	A	336	GLY	0	0.002	0.001	24.134	-0.010	-0.010	0.000	0.000	0.000	0.000
263	A	337	ASP	-1	-0.782	-0.905	21.496	-0.149	-0.149	0.000	0.000	0.000	0.000
264	A	338	SER	0	-0.022	-0.027	19.615	-0.026	-0.026	0.000	0.000	0.000	0.000
265	A	339	PHE	0	-0.010	-0.002	19.435	-0.022	-0.022	0.000	0.000	0.000	0.000
266	A	340	SER	0	0.000	-0.031	18.631	-0.012	-0.012	0.000	0.000	0.000	0.000
267	A	341	ALA	0	0.020	0.021	15.358	-0.043	-0.043	0.000	0.000	0.000	0.000
268	A	342	GLY	0	-0.005	0.002	14.675	-0.049	-0.049	0.000	0.000	0.000	0.000
269	A	343	TYR	0	-0.042	-0.056	15.819	-0.020	-0.020	0.000	0.000	0.000	0.000
270	A	344	LEU	0	-0.007	-0.007	12.492	-0.030	-0.030	0.000	0.000	0.000	0.000
271	A	345	ALA	0	0.030	0.018	10.933	-0.103	-0.103	0.000	0.000	0.000	0.000
272	A	346	VAL	0	-0.018	0.008	10.997	-0.072	-0.072	0.000	0.000	0.000	0.000
273	A	347	ARG	1	0.767	0.863	12.856	0.289	0.289	0.000	0.000	0.000	0.000
274	A	348	LEU	0	-0.068	-0.032	9.188	0.020	0.020	0.000	0.000	0.000	0.000
275	A	349	THR	0	-0.048	-0.038	7.117	-0.244	-0.244	0.000	0.000	0.000	0.000
276	A	350	GLY	0	0.004	0.010	9.402	0.107	0.107	0.000	0.000	0.000	0.000
277	A	351	GLY	0	0.000	0.015	11.981	0.084	0.084	0.000	0.000	0.000	0.000
278	A	352	SER	0	0.001	-0.014	15.221	-0.014	-0.014	0.000	0.000	0.000	0.000
279	A	353	ALA	0	0.084	0.036	18.539	-0.014	-0.014	0.000	0.000	0.000	0.000
280	A	354	GLU	-1	-0.812	-0.894	20.353	-0.130	-0.130	0.000	0.000	0.000	0.000
281	A	355	ASN	0	0.011	-0.018	18.857	0.020	0.020	0.000	0.000	0.000	0.000
282	A	356	ALA	0	0.002	0.022	16.910	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	357	ALA	0	0.053	0.019	18.234	0.003	0.003	0.000	0.000	0.000	0.000
284	A	358	LYS	1	0.823	0.910	21.717	0.147	0.147	0.000	0.000	0.000	0.000
285	A	359	ARG	1	0.913	0.964	14.228	0.288	0.288	0.000	0.000	0.000	0.000
286	A	360	GLY	0	0.029	0.031	19.693	0.005	0.005	0.000	0.000	0.000	0.000
287	A	361	HIS	0	0.020	-0.010	20.589	0.011	0.011	0.000	0.000	0.000	0.000
288	A	362	LEU	0	-0.026	0.010	21.142	0.012	0.012	0.000	0.000	0.000	0.000
289	A	363	THR	0	-0.023	-0.030	18.806	0.008	0.008	0.000	0.000	0.000	0.000
290	A	364	ALA	0	0.033	0.020	21.453	0.013	0.013	0.000	0.000	0.000	0.000
291	A	365	SER	0	-0.037	-0.044	24.180	0.014	0.014	0.000	0.000	0.000	0.000
292	A	366	THR	0	-0.033	-0.003	23.760	0.013	0.013	0.000	0.000	0.000	0.000
293	A	367	VAL	0	0.016	0.002	22.284	0.009	0.009	0.000	0.000	0.000	0.000
294	A	368	ILE	0	0.003	0.012	25.380	0.008	0.008	0.000	0.000	0.000	0.000
295	A	369	GLN	0	-0.094	-0.061	28.622	0.012	0.012	0.000	0.000	0.000	0.000
296	A	370	TYR	0	-0.048	-0.025	27.107	0.010	0.010	0.000	0.000	0.000	0.000
297	A	371	ARG	1	0.953	0.972	29.773	0.043	0.043	0.000	0.000	0.000	0.000
298	A	372	GLY	0	0.001	0.008	28.738	0.002	0.002	0.000	0.000	0.000	0.000
299	A	373	ALA	0	0.022	0.012	24.755	-0.004	-0.004	0.000	0.000	0.000	0.000
300	A	374	ILE	0	-0.024	0.005	21.002	-0.010	-0.010	0.000	0.000	0.000	0.000
301	A	375	ILE	0	0.037	0.031	22.580	0.009	0.009	0.000	0.000	0.000	0.000
302	A	376	PRO	0	0.027	0.006	22.890	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	377	ARG	1	0.887	0.924	19.084	0.002	0.002	0.000	0.000	0.000	0.000
304	A	378	GLU	-1	-0.896	-0.958	21.101	-0.038	-0.038	0.000	0.000	0.000	0.000
305	A	379	ALA	0	-0.039	-0.016	23.743	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	380	MET	0	-0.049	-0.001	17.341	-0.007	-0.007	0.000	0.000	0.000	0.000
307	A	381	PRO	0	-0.022	0.002	19.871	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:75:SER)