FMO DATABASE

FMODB ID: 94692

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	307
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4537996.602656
FMO2-HF: Nuclear repulsion	4419289.638062
FMO2-HF: Total energy	-118706.964594
FMO2-MP2: Total energy	-119052.931347

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.
-13.917	-9.642	11.845	-6.585	-9.535	-0.035

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 : -0.046 / q_NPA : -0.021

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	0.946	0.984	3.281	0.244	1.903	0.224	-0.954	-0.930	0.002
4	A	78	ILE	0	-0.005	-0.007	5.667	-0.271	-0.218	-0.001	-0.005	-0.047	0.000
5	A	79	ALA	0	0.005	0.007	8.949	-0.073	-0.073	0.000	0.000	0.000	0.000
6	A	80	VAL	0	-0.050	-0.028	11.674	0.009	0.009	0.000	0.000	0.000	0.000
7	A	81	ILE	0	0.036	0.020	14.575	-0.007	-0.007	0.000	0.000	0.000	0.000
8	A	82	GLY	0	0.034	0.035	17.829	0.002	0.002	0.000	0.000	0.000	0.000
9	A	83	GLU	-1	-0.835	-0.901	21.065	-0.084	-0.084	0.000	0.000	0.000	0.000
10	A	84	CYS	0	-0.038	0.002	21.213	-0.017	-0.017	0.000	0.000	0.000	0.000
11	A	85	MET	0	-0.097	-0.027	23.274	0.014	0.014	0.000	0.000	0.000	0.000
12	A	86	ILE	0	0.033	0.006	26.427	-0.015	-0.015	0.000	0.000	0.000	0.000
13	A	87	GLU	-1	-0.844	-0.866	28.412	-0.146	-0.146	0.000	0.000	0.000	0.000
14	A	88	LEU	0	-0.010	0.003	30.100	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	89	SER	0	0.042	0.032	32.376	0.003	0.003	0.000	0.000	0.000	0.000
16	A	90	GLU	-1	-0.895	-0.921	34.914	-0.081	-0.081	0.000	0.000	0.000	0.000
17	A	91	LYS	1	0.781	0.867	36.049	0.107	0.107	0.000	0.000	0.000	0.000
18	A	92	GLY	0	0.117	0.080	40.468	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	93	ALA	0	-0.043	-0.024	43.256	0.004	0.004	0.000	0.000	0.000	0.000
20	A	94	ASP	-1	-0.912	-0.940	39.019	-0.099	-0.099	0.000	0.000	0.000	0.000
21	A	95	VAL	0	0.013	0.005	37.073	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	96	LYS	1	0.906	0.950	32.232	0.126	0.126	0.000	0.000	0.000	0.000
23	A	97	ARG	1	0.889	0.925	29.102	0.140	0.140	0.000	0.000	0.000	0.000
24	A	98	GLY	0	0.000	-0.003	27.752	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	99	PHE	0	-0.010	-0.020	20.831	0.010	0.010	0.000	0.000	0.000	0.000
26	A	100	GLY	0	0.064	0.042	23.948	-0.014	-0.014	0.000	0.000	0.000	0.000
27	A	101	GLY	0	0.013	-0.004	23.307	0.019	0.019	0.000	0.000	0.000	0.000
28	A	102	ASP	-1	-0.785	-0.846	22.026	-0.145	-0.145	0.000	0.000	0.000	0.000
29	A	103	THR	0	0.023	0.009	18.447	-0.025	-0.025	0.000	0.000	0.000	0.000
30	A	104	LEU	0	-0.006	0.017	16.807	-0.033	-0.033	0.000	0.000	0.000	0.000
31	A	105	ASN	0	0.055	0.007	17.441	-0.057	-0.057	0.000	0.000	0.000	0.000
32	A	106	THR	0	-0.034	-0.019	15.758	-0.026	-0.026	0.000	0.000	0.000	0.000
33	A	107	SER	0	0.006	-0.018	13.366	-0.043	-0.043	0.000	0.000	0.000	0.000
34	A	108	VAL	0	0.002	0.010	13.068	-0.101	-0.101	0.000	0.000	0.000	0.000
35	A	109	TYR	0	-0.015	-0.048	14.543	-0.071	-0.071	0.000	0.000	0.000	0.000
36	A	110	ILE	0	-0.039	0.001	10.041	-0.017	-0.017	0.000	0.000	0.000	0.000
37	A	111	ALA	0	0.014	-0.001	9.906	-0.128	-0.128	0.000	0.000	0.000	0.000
38	A	112	ARG	1	0.693	0.797	10.972	0.323	0.323	0.000	0.000	0.000	0.000
39	A	113	GLN	0	-0.037	-0.017	12.481	0.044	0.044	0.000	0.000	0.000	0.000
40	A	114	VAL	0	-0.035	0.002	7.174	0.100	0.100	0.000	0.000	0.000	0.000
41	A	115	ASP	-1	-0.851	-0.927	6.559	-2.176	-2.176	0.000	0.000	0.000	0.000
42	A	116	PRO	0	0.021	0.010	4.875	-0.707	-0.707	0.000	0.000	0.000	0.000
43	A	117	ALA	0	-0.018	-0.002	2.827	-7.322	-5.292	0.309	-1.071	-1.267	-0.009
44	A	118	ALA	0	-0.040	-0.030	2.281	-0.705	-2.986	9.404	-2.719	-4.404	-0.028
45	A	119	LEU	0	-0.040	-0.030	2.685	-0.839	-0.112	1.304	-0.761	-1.270	-0.008
46	A	120	THR	0	0.009	0.012	2.369	-3.366	-1.275	0.606	-1.062	-1.635	0.008
47	A	121	VAL	0	-0.003	-0.008	4.350	0.791	0.787	-0.001	-0.013	0.018	0.000
48	A	122	HIS	0	0.025	0.012	5.612	-0.181	-0.181	0.000	0.000	0.000	0.000
49	A	123	TYR	0	-0.006	0.001	10.344	0.056	0.056	0.000	0.000	0.000	0.000
50	A	124	VAL	0	-0.009	-0.002	14.050	0.017	0.017	0.000	0.000	0.000	0.000
51	A	125	THR	0	0.009	-0.028	16.378	0.008	0.008	0.000	0.000	0.000	0.000
52	A	126	ALA	0	-0.016	-0.014	19.948	0.014	0.014	0.000	0.000	0.000	0.000
53	A	127	LEU	0	-0.052	-0.026	21.231	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	128	GLY	0	0.100	0.052	24.549	0.013	0.013	0.000	0.000	0.000	0.000
55	A	129	THR	0	0.009	-0.006	25.944	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	130	ASP	-1	-0.718	-0.828	28.063	-0.108	-0.108	0.000	0.000	0.000	0.000
57	A	131	SER	0	0.028	-0.011	27.717	-0.010	-0.010	0.000	0.000	0.000	0.000
58	A	132	PHE	0	0.004	-0.002	27.633	-0.013	-0.013	0.000	0.000	0.000	0.000
59	A	133	SER	0	0.003	-0.039	24.508	-0.013	-0.013	0.000	0.000	0.000	0.000
60	A	134	GLN	0	-0.058	-0.031	22.040	0.005	0.005	0.000	0.000	0.000	0.000
61	A	135	GLN	0	0.069	0.042	22.942	-0.019	-0.019	0.000	0.000	0.000	0.000
62	A	136	MET	0	-0.029	0.006	21.725	-0.017	-0.017	0.000	0.000	0.000	0.000
63	A	137	LEU	0	0.007	0.006	18.093	-0.029	-0.029	0.000	0.000	0.000	0.000
64	A	138	ASP	-1	-0.862	-0.923	17.843	-0.270	-0.270	0.000	0.000	0.000	0.000
65	A	139	ALA	0	-0.012	-0.003	18.693	-0.039	-0.039	0.000	0.000	0.000	0.000
66	A	140	TRP	0	0.015	-0.017	15.634	-0.035	-0.035	0.000	0.000	0.000	0.000
67	A	141	HIS	1	0.879	0.924	14.046	0.281	0.281	0.000	0.000	0.000	0.000
68	A	142	GLY	0	0.008	0.017	14.142	-0.077	-0.077	0.000	0.000	0.000	0.000
69	A	143	GLU	-1	-0.864	-0.914	14.664	-0.500	-0.500	0.000	0.000	0.000	0.000
70	A	144	ASN	0	-0.056	-0.019	9.408	-0.105	-0.105	0.000	0.000	0.000	0.000
71	A	145	VAL	0	-0.014	0.005	9.386	-0.169	-0.169	0.000	0.000	0.000	0.000
72	A	146	ASP	-1	-0.851	-0.919	8.682	-0.300	-0.300	0.000	0.000	0.000	0.000
73	A	147	THR	0	0.037	0.005	10.716	0.065	0.065	0.000	0.000	0.000	0.000
74	A	148	SER	0	-0.057	-0.024	11.468	0.074	0.074	0.000	0.000	0.000	0.000
75	A	149	LEU	0	0.036	0.015	12.479	0.028	0.028	0.000	0.000	0.000	0.000
76	A	150	THR	0	-0.038	-0.016	15.511	0.012	0.012	0.000	0.000	0.000	0.000
77	A	151	GLN	0	-0.024	0.021	18.044	0.006	0.006	0.000	0.000	0.000	0.000
78	A	152	ARG	1	0.836	0.925	21.541	0.110	0.110	0.000	0.000	0.000	0.000
79	A	153	MET	0	-0.076	-0.051	24.181	0.011	0.011	0.000	0.000	0.000	0.000
80	A	154	GLU	-1	-0.926	-0.965	27.658	-0.049	-0.049	0.000	0.000	0.000	0.000
81	A	155	ASN	0	-0.016	-0.003	30.813	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	156	ARG	1	0.929	0.968	29.632	0.038	0.038	0.000	0.000	0.000	0.000
83	A	157	LEU	0	0.044	0.031	30.173	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	158	PRO	0	0.008	0.001	26.676	0.005	0.005	0.000	0.000	0.000	0.000
85	A	159	GLY	0	0.023	0.016	28.267	0.006	0.006	0.000	0.000	0.000	0.000
86	A	160	LEU	0	-0.036	-0.008	29.522	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	161	TYR	0	-0.100	-0.132	27.946	0.009	0.009	0.000	0.000	0.000	0.000
88	A	162	TYR	0	-0.037	-0.060	32.982	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	163	ILE	0	-0.014	-0.015	31.134	0.004	0.004	0.000	0.000	0.000	0.000
90	A	164	GLU	-1	-0.860	-0.935	35.764	-0.071	-0.071	0.000	0.000	0.000	0.000
91	A	165	THR	0	-0.080	-0.039	37.553	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	166	ASP	-1	-0.771	-0.841	39.974	-0.074	-0.074	0.000	0.000	0.000	0.000
93	A	167	SER	0	-0.035	-0.059	40.171	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	168	THR	0	-0.101	-0.069	36.600	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	169	GLY	0	-0.040	-0.018	38.384	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	170	GLU	-1	-0.939	-0.978	40.224	-0.066	-0.066	0.000	0.000	0.000	0.000
97	A	171	ARG	1	0.921	0.972	33.898	0.108	0.108	0.000	0.000	0.000	0.000
98	A	172	THR	0	0.040	0.042	38.583	0.003	0.003	0.000	0.000	0.000	0.000
99	A	173	PHE	0	-0.046	-0.024	31.870	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	174	TYR	0	-0.031	-0.003	36.343	0.007	0.007	0.000	0.000	0.000	0.000
101	A	175	TYR	0	0.002	-0.022	31.468	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	176	TRP	0	0.018	0.021	34.465	0.005	0.005	0.000	0.000	0.000	0.000
103	A	177	ARG	1	0.929	0.937	27.603	0.081	0.081	0.000	0.000	0.000	0.000
104	A	178	ASN	0	-0.044	-0.025	31.843	0.000	0.000	0.000	0.000	0.000	0.000
105	A	179	GLU	-1	-0.930	-0.961	33.451	-0.034	-0.034	0.000	0.000	0.000	0.000
106	A	180	ALA	0	0.007	0.021	28.346	0.000	0.000	0.000	0.000	0.000	0.000
107	A	181	ALA	0	0.023	0.001	26.350	0.007	0.007	0.000	0.000	0.000	0.000
108	A	182	ALA	0	0.009	0.013	24.140	0.008	0.008	0.000	0.000	0.000	0.000
109	A	183	LYS	1	0.858	0.940	25.136	0.045	0.045	0.000	0.000	0.000	0.000
110	A	184	PHE	0	-0.033	-0.030	27.309	0.010	0.010	0.000	0.000	0.000	0.000
111	A	185	TRP	0	0.041	0.034	19.301	0.008	0.008	0.000	0.000	0.000	0.000
112	A	186	LEU	0	0.010	0.023	22.037	0.011	0.011	0.000	0.000	0.000	0.000
113	A	187	ALA	0	-0.082	-0.055	25.171	0.010	0.010	0.000	0.000	0.000	0.000
114	A	188	SER	0	-0.018	-0.039	24.860	0.000	0.000	0.000	0.000	0.000	0.000
115	A	189	GLU	-1	-0.905	-0.967	27.144	0.031	0.031	0.000	0.000	0.000	0.000
116	A	190	GLN	0	0.012	0.009	21.814	0.011	0.011	0.000	0.000	0.000	0.000
117	A	191	SER	0	-0.044	-0.008	21.867	0.011	0.011	0.000	0.000	0.000	0.000
118	A	192	ALA	0	0.043	0.008	21.653	0.009	0.009	0.000	0.000	0.000	0.000
119	A	193	ALA	0	0.063	0.036	20.313	0.016	0.016	0.000	0.000	0.000	0.000
120	A	194	ILE	0	-0.009	-0.003	16.636	0.022	0.022	0.000	0.000	0.000	0.000
121	A	195	CYS	0	-0.037	-0.028	16.753	0.018	0.018	0.000	0.000	0.000	0.000
122	A	196	GLU	-1	-0.936	-0.956	17.670	0.220	0.220	0.000	0.000	0.000	0.000
123	A	197	GLU	-1	-0.961	-0.978	12.246	0.386	0.386	0.000	0.000	0.000	0.000
124	A	198	LEU	0	-0.036	-0.028	12.895	0.060	0.060	0.000	0.000	0.000	0.000
125	A	199	ALA	0	0.003	-0.003	13.953	0.024	0.024	0.000	0.000	0.000	0.000
126	A	200	ASN	0	-0.053	-0.039	11.140	0.049	0.049	0.000	0.000	0.000	0.000
127	A	201	PHE	0	-0.044	-0.013	8.972	0.160	0.160	0.000	0.000	0.000	0.000
128	A	202	ASP	-1	-0.842	-0.911	6.336	0.740	0.740	0.000	0.000	0.000	0.000
129	A	203	TYR	0	-0.012	-0.014	7.887	-0.076	-0.076	0.000	0.000	0.000	0.000
130	A	204	LEU	0	0.045	0.030	11.446	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	205	TYR	0	-0.003	-0.005	14.228	-0.012	-0.012	0.000	0.000	0.000	0.000
132	A	206	LEU	0	-0.006	0.001	16.208	-0.007	-0.007	0.000	0.000	0.000	0.000
133	A	207	SER	0	0.012	-0.031	19.584	0.003	0.003	0.000	0.000	0.000	0.000
134	A	208	GLY	0	0.071	0.033	22.817	0.012	0.012	0.000	0.000	0.000	0.000
135	A	209	ILE	0	-0.058	-0.032	25.333	0.009	0.009	0.000	0.000	0.000	0.000
136	A	210	SER	0	-0.042	-0.057	21.068	0.001	0.001	0.000	0.000	0.000	0.000
137	A	211	LEU	0	0.025	0.016	24.135	0.009	0.009	0.000	0.000	0.000	0.000
138	A	212	ALA	0	0.008	0.014	26.581	0.006	0.006	0.000	0.000	0.000	0.000
139	A	213	ILE	0	-0.078	-0.023	25.082	0.004	0.004	0.000	0.000	0.000	0.000
140	A	214	LEU	0	0.001	0.012	24.441	0.003	0.003	0.000	0.000	0.000	0.000
141	A	215	SER	0	0.018	0.004	28.982	0.002	0.002	0.000	0.000	0.000	0.000
142	A	216	PRO	0	0.071	0.017	30.786	0.003	0.003	0.000	0.000	0.000	0.000
143	A	217	THR	0	0.031	0.014	31.192	0.003	0.003	0.000	0.000	0.000	0.000
144	A	218	SER	0	0.004	-0.009	27.285	0.009	0.009	0.000	0.000	0.000	0.000
145	A	219	ARG	1	0.847	0.920	26.708	0.017	0.017	0.000	0.000	0.000	0.000
146	A	220	GLU	-1	-0.881	-0.932	26.900	0.045	0.045	0.000	0.000	0.000	0.000
147	A	221	LYS	1	0.902	0.955	25.467	-0.032	-0.032	0.000	0.000	0.000	0.000
148	A	222	LEU	0	0.017	0.016	20.449	0.011	0.011	0.000	0.000	0.000	0.000
149	A	223	LEU	0	0.006	-0.006	22.506	0.012	0.012	0.000	0.000	0.000	0.000
150	A	224	SER	0	-0.036	-0.022	23.925	0.010	0.010	0.000	0.000	0.000	0.000
151	A	225	LEU	0	0.027	0.028	17.285	0.012	0.012	0.000	0.000	0.000	0.000
152	A	226	LEU	0	-0.036	-0.022	18.946	0.024	0.024	0.000	0.000	0.000	0.000
153	A	227	ARG	1	0.950	0.969	19.941	-0.062	-0.062	0.000	0.000	0.000	0.000
154	A	228	GLU	-1	-0.942	-0.964	19.866	0.178	0.178	0.000	0.000	0.000	0.000
155	A	229	CYS	0	-0.021	0.015	14.317	0.022	0.022	0.000	0.000	0.000	0.000
156	A	230	ARG	1	0.854	0.901	16.289	-0.071	-0.071	0.000	0.000	0.000	0.000
157	A	231	ALA	0	-0.058	-0.016	18.258	0.020	0.020	0.000	0.000	0.000	0.000
158	A	232	LYS	1	0.896	0.952	14.616	-0.358	-0.358	0.000	0.000	0.000	0.000
159	A	233	GLY	0	-0.056	-0.010	14.693	0.076	0.076	0.000	0.000	0.000	0.000
160	A	234	GLY	0	0.029	0.012	12.719	0.027	0.027	0.000	0.000	0.000	0.000
161	A	235	LYS	1	0.864	0.918	13.323	-0.194	-0.194	0.000	0.000	0.000	0.000
162	A	236	VAL	0	0.028	0.011	14.848	-0.019	-0.019	0.000	0.000	0.000	0.000
163	A	237	ILE	0	-0.036	-0.026	13.627	-0.014	-0.014	0.000	0.000	0.000	0.000
164	A	238	PHE	0	0.036	0.019	17.939	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	239	ASP	-1	-0.816	-0.900	21.078	-0.132	-0.132	0.000	0.000	0.000	0.000
166	A	240	ASN	0	0.004	-0.007	22.735	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	241	ASN	0	0.016	0.018	25.362	0.013	0.013	0.000	0.000	0.000	0.000
168	A	242	TYR	0	0.030	0.023	27.355	0.006	0.006	0.000	0.000	0.000	0.000
169	A	243	ARG	1	0.887	0.926	29.014	0.092	0.092	0.000	0.000	0.000	0.000
170	A	244	PRO	0	0.051	0.025	32.565	0.003	0.003	0.000	0.000	0.000	0.000
171	A	245	ARG	1	0.926	0.955	35.735	0.054	0.054	0.000	0.000	0.000	0.000
172	A	246	LEU	0	-0.050	-0.021	30.004	0.000	0.000	0.000	0.000	0.000	0.000
173	A	247	TRP	0	-0.016	0.005	29.533	0.004	0.004	0.000	0.000	0.000	0.000
174	A	248	ALA	0	-0.007	0.007	35.479	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	249	SER	0	-0.008	-0.005	38.004	0.001	0.001	0.000	0.000	0.000	0.000
176	A	250	LYS	1	0.960	0.987	37.746	0.024	0.024	0.000	0.000	0.000	0.000
177	A	251	GLU	-1	-0.863	-0.941	37.490	-0.012	-0.012	0.000	0.000	0.000	0.000
178	A	252	GLU	-1	-0.825	-0.907	34.776	-0.012	-0.012	0.000	0.000	0.000	0.000
179	A	253	THR	0	-0.011	-0.017	32.227	0.002	0.002	0.000	0.000	0.000	0.000
180	A	254	GLN	0	-0.052	-0.023	32.875	0.005	0.005	0.000	0.000	0.000	0.000
181	A	255	GLN	0	0.008	0.009	33.836	0.003	0.003	0.000	0.000	0.000	0.000
182	A	256	VAL	0	0.011	0.013	29.056	0.004	0.004	0.000	0.000	0.000	0.000
183	A	257	TYR	0	-0.042	-0.056	28.960	0.002	0.002	0.000	0.000	0.000	0.000
184	A	258	GLN	0	-0.073	-0.028	29.105	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	259	GLN	0	-0.016	-0.015	29.327	0.000	0.000	0.000	0.000	0.000	0.000
186	A	260	MET	0	-0.006	0.008	21.183	0.010	0.010	0.000	0.000	0.000	0.000
187	A	261	LEU	0	-0.033	-0.012	24.974	0.005	0.005	0.000	0.000	0.000	0.000
188	A	262	GLU	-1	-0.863	-0.915	26.261	0.044	0.044	0.000	0.000	0.000	0.000
189	A	263	CYS	0	-0.136	-0.054	23.003	0.018	0.018	0.000	0.000	0.000	0.000
190	A	264	THR	0	-0.019	-0.030	21.053	0.002	0.002	0.000	0.000	0.000	0.000
191	A	265	ASP	-1	-0.821	-0.887	17.946	0.124	0.124	0.000	0.000	0.000	0.000
192	A	266	ILE	0	-0.055	-0.034	15.820	-0.006	-0.006	0.000	0.000	0.000	0.000
193	A	267	ALA	0	0.039	0.025	19.858	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	268	PHE	0	-0.029	-0.029	17.473	-0.007	-0.007	0.000	0.000	0.000	0.000
195	A	269	LEU	0	0.002	-0.013	22.992	0.003	0.003	0.000	0.000	0.000	0.000
196	A	270	THR	0	-0.007	-0.019	26.741	-0.008	-0.008	0.000	0.000	0.000	0.000
197	A	271	LEU	0	0.060	0.010	28.597	0.006	0.006	0.000	0.000	0.000	0.000
198	A	272	ASP	-1	-0.840	-0.921	31.861	-0.062	-0.062	0.000	0.000	0.000	0.000
199	A	273	ASP	-1	-0.871	-0.931	29.962	-0.071	-0.071	0.000	0.000	0.000	0.000
200	A	274	GLU	-1	-0.852	-0.919	30.399	-0.026	-0.026	0.000	0.000	0.000	0.000
201	A	275	ASP	-1	-0.859	-0.926	33.316	-0.036	-0.036	0.000	0.000	0.000	0.000
202	A	276	ALA	0	-0.069	-0.032	35.787	0.004	0.004	0.000	0.000	0.000	0.000
203	A	277	LEU	0	-0.081	-0.039	32.658	0.004	0.004	0.000	0.000	0.000	0.000
204	A	278	TRP	0	-0.018	-0.032	32.477	0.006	0.006	0.000	0.000	0.000	0.000
205	A	279	GLY	0	-0.039	0.000	37.677	0.004	0.004	0.000	0.000	0.000	0.000
206	A	280	GLN	0	-0.027	-0.018	38.906	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	281	GLN	0	-0.026	-0.016	37.735	0.004	0.004	0.000	0.000	0.000	0.000
208	A	282	PRO	0	0.022	0.025	37.930	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	283	VAL	0	0.053	0.019	32.422	0.001	0.001	0.000	0.000	0.000	0.000
210	A	284	GLU	-1	-0.911	-0.966	33.610	-0.024	-0.024	0.000	0.000	0.000	0.000
211	A	285	ASP	-1	-0.855	-0.926	34.703	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	286	VAL	0	-0.068	-0.026	30.926	0.004	0.004	0.000	0.000	0.000	0.000
213	A	287	ILE	0	0.007	0.006	29.350	0.003	0.003	0.000	0.000	0.000	0.000
214	A	288	ALA	0	0.013	0.008	30.527	0.006	0.006	0.000	0.000	0.000	0.000
215	A	289	ARG	1	0.914	0.941	32.471	0.024	0.024	0.000	0.000	0.000	0.000
216	A	290	THR	0	-0.009	-0.012	26.975	0.004	0.004	0.000	0.000	0.000	0.000
217	A	291	HIS	1	0.759	0.836	25.967	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	292	ASN	0	-0.096	-0.040	28.965	0.012	0.012	0.000	0.000	0.000	0.000
219	A	293	ALA	0	0.001	0.025	29.284	0.005	0.005	0.000	0.000	0.000	0.000
220	A	294	GLY	0	0.016	0.007	27.055	0.006	0.006	0.000	0.000	0.000	0.000
221	A	295	VAL	0	-0.018	0.022	22.951	0.008	0.008	0.000	0.000	0.000	0.000
222	A	296	LYS	1	0.953	0.982	20.157	-0.072	-0.072	0.000	0.000	0.000	0.000
223	A	297	GLU	-1	-0.791	-0.859	19.060	-0.061	-0.061	0.000	0.000	0.000	0.000
224	A	298	VAL	0	0.010	0.008	22.313	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	299	VAL	0	-0.015	-0.004	20.510	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	300	VAL	0	0.043	0.022	23.966	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	301	LYS	1	0.805	0.904	22.729	0.133	0.133	0.000	0.000	0.000	0.000
228	A	302	ARG	1	0.964	0.960	27.299	0.070	0.070	0.000	0.000	0.000	0.000
229	A	303	GLY	0	0.031	0.018	29.741	0.003	0.003	0.000	0.000	0.000	0.000
230	A	304	ALA	0	-0.047	-0.028	30.267	-0.007	-0.007	0.000	0.000	0.000	0.000
231	A	305	ASP	-1	-0.917	-0.952	32.753	-0.067	-0.067	0.000	0.000	0.000	0.000
232	A	306	SER	0	-0.084	-0.042	30.104	-0.007	-0.007	0.000	0.000	0.000	0.000
233	A	307	CYS	0	-0.069	-0.014	24.720	0.000	0.000	0.000	0.000	0.000	0.000
234	A	308	LEU	0	0.023	0.016	27.395	0.004	0.004	0.000	0.000	0.000	0.000
235	A	309	VAL	0	0.004	-0.004	22.044	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	310	SER	0	0.029	0.039	25.216	0.011	0.011	0.000	0.000	0.000	0.000
237	A	311	ILE	0	0.040	0.015	21.202	0.002	0.002	0.000	0.000	0.000	0.000
238	A	312	ALA	0	-0.005	-0.001	24.584	0.003	0.003	0.000	0.000	0.000	0.000
239	A	313	GLY	0	-0.023	-0.027	26.018	0.008	0.008	0.000	0.000	0.000	0.000
240	A	314	GLU	-1	-0.975	-0.980	23.540	0.029	0.029	0.000	0.000	0.000	0.000
241	A	315	ALA	0	-0.032	-0.014	27.972	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	316	LEU	0	-0.035	-0.018	28.269	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	317	VAL	0	-0.007	0.002	24.432	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	318	ASP	-1	-0.851	-0.908	27.555	-0.066	-0.066	0.000	0.000	0.000	0.000
245	A	319	VAL	0	0.019	0.002	24.708	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	320	PRO	0	0.022	0.019	27.818	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	321	ALA	0	0.033	0.025	27.834	-0.010	-0.010	0.000	0.000	0.000	0.000
248	A	322	VAL	0	-0.007	-0.011	28.072	0.010	0.010	0.000	0.000	0.000	0.000
249	A	323	LYS	1	0.959	0.975	30.284	0.083	0.083	0.000	0.000	0.000	0.000
250	A	324	LEU	0	0.047	0.020	30.356	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	325	PRO	0	-0.051	-0.017	33.695	0.006	0.006	0.000	0.000	0.000	0.000
252	A	326	LYS	1	1.017	0.991	36.258	0.073	0.073	0.000	0.000	0.000	0.000
253	A	327	GLU	-1	-0.913	-0.957	37.477	-0.099	-0.099	0.000	0.000	0.000	0.000
254	A	328	LYS	1	0.913	0.957	33.555	0.123	0.123	0.000	0.000	0.000	0.000
255	A	329	VAL	0	-0.028	-0.011	32.553	-0.009	-0.009	0.000	0.000	0.000	0.000
256	A	330	ILE	0	-0.029	0.005	32.866	0.009	0.009	0.000	0.000	0.000	0.000
257	A	331	ASP	-1	-0.803	-0.891	30.912	-0.132	-0.132	0.000	0.000	0.000	0.000
258	A	332	THR	0	-0.025	-0.005	30.263	-0.009	-0.009	0.000	0.000	0.000	0.000
259	A	333	THR	0	-0.041	-0.054	27.389	0.002	0.002	0.000	0.000	0.000	0.000
260	A	334	ALA	0	0.011	0.009	23.598	-0.010	-0.010	0.000	0.000	0.000	0.000
261	A	335	ALA	0	0.020	0.026	24.060	-0.017	-0.017	0.000	0.000	0.000	0.000
262	A	336	GLY	0	-0.005	-0.007	24.251	-0.010	-0.010	0.000	0.000	0.000	0.000
263	A	337	ASP	-1	-0.808	-0.924	21.186	-0.173	-0.173	0.000	0.000	0.000	0.000
264	A	338	SER	0	-0.028	-0.019	19.791	-0.029	-0.029	0.000	0.000	0.000	0.000
265	A	339	PHE	0	0.009	0.000	19.521	-0.029	-0.029	0.000	0.000	0.000	0.000
266	A	340	SER	0	0.008	-0.008	18.645	-0.009	-0.009	0.000	0.000	0.000	0.000
267	A	341	ALA	0	0.024	0.023	15.498	-0.012	-0.012	0.000	0.000	0.000	0.000
268	A	342	GLY	0	-0.004	0.003	14.737	-0.059	-0.059	0.000	0.000	0.000	0.000
269	A	343	TYR	0	-0.037	-0.057	15.781	-0.024	-0.024	0.000	0.000	0.000	0.000
270	A	344	LEU	0	-0.006	-0.008	12.590	0.001	0.001	0.000	0.000	0.000	0.000
271	A	345	ALA	0	0.031	0.022	10.924	-0.050	-0.050	0.000	0.000	0.000	0.000
272	A	346	VAL	0	-0.015	0.007	10.875	-0.083	-0.083	0.000	0.000	0.000	0.000
273	A	347	ARG	1	0.774	0.870	12.672	0.091	0.091	0.000	0.000	0.000	0.000
274	A	348	LEU	0	-0.066	-0.034	9.085	0.088	0.088	0.000	0.000	0.000	0.000
275	A	349	THR	0	-0.054	-0.032	6.941	-0.061	-0.061	0.000	0.000	0.000	0.000
276	A	350	GLY	0	-0.001	0.009	9.169	0.048	0.048	0.000	0.000	0.000	0.000
277	A	351	GLY	0	0.000	0.014	11.981	0.046	0.046	0.000	0.000	0.000	0.000
278	A	352	SER	0	0.008	-0.007	15.039	0.021	0.021	0.000	0.000	0.000	0.000
279	A	353	ALA	0	0.081	0.033	18.356	-0.026	-0.026	0.000	0.000	0.000	0.000
280	A	354	GLU	-1	-0.871	-0.934	20.210	-0.107	-0.107	0.000	0.000	0.000	0.000
281	A	355	ASN	0	-0.019	-0.034	18.486	-0.007	-0.007	0.000	0.000	0.000	0.000
282	A	356	ALA	0	-0.016	0.010	16.851	-0.028	-0.028	0.000	0.000	0.000	0.000
283	A	357	ALA	0	0.053	0.016	18.114	-0.018	-0.018	0.000	0.000	0.000	0.000
284	A	358	LYS	1	0.918	0.970	21.633	0.128	0.128	0.000	0.000	0.000	0.000
285	A	359	ARG	1	0.925	0.977	14.042	0.474	0.474	0.000	0.000	0.000	0.000
286	A	360	GLY	0	0.034	0.023	19.590	-0.017	-0.017	0.000	0.000	0.000	0.000
287	A	361	HIS	0	0.011	-0.018	20.571	-0.009	-0.009	0.000	0.000	0.000	0.000
288	A	362	LEU	0	-0.028	-0.006	20.794	0.004	0.004	0.000	0.000	0.000	0.000
289	A	363	THR	0	-0.011	-0.010	19.056	-0.018	-0.018	0.000	0.000	0.000	0.000
290	A	364	ALA	0	0.035	0.019	21.452	0.005	0.005	0.000	0.000	0.000	0.000
291	A	365	SER	0	-0.025	-0.025	24.226	0.015	0.015	0.000	0.000	0.000	0.000
292	A	366	THR	0	-0.035	-0.007	23.784	0.013	0.013	0.000	0.000	0.000	0.000
293	A	367	VAL	0	0.015	0.002	22.414	0.007	0.007	0.000	0.000	0.000	0.000
294	A	368	ILE	0	0.003	0.010	25.460	0.010	0.010	0.000	0.000	0.000	0.000
295	A	369	GLN	0	-0.091	-0.058	28.677	0.022	0.022	0.000	0.000	0.000	0.000
296	A	370	TYR	0	-0.044	-0.022	27.378	0.001	0.001	0.000	0.000	0.000	0.000
297	A	371	ARG	1	0.941	0.970	29.619	0.128	0.128	0.000	0.000	0.000	0.000
298	A	372	GLY	0	0.003	0.005	28.264	-0.009	-0.009	0.000	0.000	0.000	0.000
299	A	373	ALA	0	0.034	0.013	24.332	-0.007	-0.007	0.000	0.000	0.000	0.000
300	A	374	ILE	0	-0.020	0.020	20.189	-0.017	-0.017	0.000	0.000	0.000	0.000
301	A	375	ILE	0	0.027	0.023	22.473	0.009	0.009	0.000	0.000	0.000	0.000
302	A	376	PRO	0	0.034	0.005	22.426	-0.029	-0.029	0.000	0.000	0.000	0.000
303	A	377	ARG	1	0.947	0.968	17.668	0.439	0.439	0.000	0.000	0.000	0.000
304	A	378	GLU	-1	-0.919	-0.964	20.796	-0.324	-0.324	0.000	0.000	0.000	0.000
305	A	379	ALA	0	-0.041	-0.018	23.446	0.009	0.009	0.000	0.000	0.000	0.000
306	A	380	MET	0	-0.048	0.007	17.387	0.020	0.020	0.000	0.000	0.000	0.000
307	A	381	PRO	0	-0.017	0.003	19.803	-0.005	-0.005	0.000	0.000	0.000	0.000

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