FMO DATABASE

FMODB ID: 3QY5L

Calculation Name: 4L7A-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4L7A

Chain ID: A

ChEMBL ID:

UniProt ID: A5ZEW7

Base Structure: X-ray

Registration Date: 2023-06-20

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	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	261
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3694194.747929
FMO2-HF: Nuclear repulsion	3588043.985634
FMO2-HF: Total energy	-106150.762295
FMO2-MP2: Total energy	-106460.472278

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:37:SER)

Summations of interaction energy for fragment #1(A:37: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.
-47.184	-52.192	32.253	-15.621	-11.623	-0.059

Interaction energy analysis for fragmet #1(A:37:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.038 / q_NPA : -0.047

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	39	PHE	0	0.000	-0.004	2.107	-9.019	-4.779	4.788	-4.181	-4.846	0.041
4	A	40	ASP	-1	-0.867	-0.899	1.619	-40.134	-49.436	27.465	-11.408	-6.756	-0.100
5	A	41	ALA	0	0.018	0.015	4.087	1.089	1.143	0.000	-0.032	-0.021	0.000
6	A	42	SER	0	-0.069	-0.073	7.791	0.130	0.130	0.000	0.000	0.000	0.000
7	A	43	GLU	-1	-0.763	-0.897	10.343	-0.832	-0.832	0.000	0.000	0.000	0.000
8	A	44	LYS	1	0.914	0.981	13.652	0.770	0.770	0.000	0.000	0.000	0.000
9	A	45	GLU	-1	-0.740	-0.838	9.760	-1.502	-1.502	0.000	0.000	0.000	0.000
10	A	46	LYS	1	0.896	0.936	10.134	1.430	1.430	0.000	0.000	0.000	0.000
11	A	47	SER	0	-0.001	-0.011	14.159	0.117	0.117	0.000	0.000	0.000	0.000
12	A	48	GLU	-1	-0.918	-0.958	16.482	-0.331	-0.331	0.000	0.000	0.000	0.000
13	A	49	PHE	0	0.030	0.005	14.600	0.072	0.072	0.000	0.000	0.000	0.000
14	A	50	ASP	-1	-0.772	-0.854	17.334	-0.397	-0.397	0.000	0.000	0.000	0.000
15	A	51	ARG	1	0.807	0.885	19.485	0.277	0.277	0.000	0.000	0.000	0.000
16	A	52	TRP	0	0.040	0.028	19.837	0.034	0.034	0.000	0.000	0.000	0.000
17	A	53	LEU	0	0.016	0.007	18.382	0.034	0.034	0.000	0.000	0.000	0.000
18	A	54	LEU	0	0.000	0.005	22.310	0.023	0.023	0.000	0.000	0.000	0.000
19	A	55	GLU	-1	-0.814	-0.867	25.032	-0.164	-0.164	0.000	0.000	0.000	0.000
20	A	56	ASN	0	-0.068	-0.041	24.008	0.030	0.030	0.000	0.000	0.000	0.000
21	A	57	TYR	0	-0.024	-0.037	22.815	0.019	0.019	0.000	0.000	0.000	0.000
22	A	58	VAL	0	0.006	0.014	25.518	0.009	0.009	0.000	0.000	0.000	0.000
23	A	59	ASN	0	-0.014	-0.013	28.147	0.010	0.010	0.000	0.000	0.000	0.000
24	A	60	PRO	0	-0.010	0.007	29.330	0.007	0.007	0.000	0.000	0.000	0.000
25	A	61	TYR	0	-0.031	-0.047	28.908	0.006	0.006	0.000	0.000	0.000	0.000
26	A	62	ASN	0	-0.055	-0.007	30.993	0.012	0.012	0.000	0.000	0.000	0.000
27	A	63	ILE	0	-0.013	0.010	26.281	0.003	0.003	0.000	0.000	0.000	0.000
28	A	64	ASP	-1	-0.854	-0.938	24.346	-0.152	-0.152	0.000	0.000	0.000	0.000
29	A	65	PHE	0	0.025	-0.003	18.408	0.018	0.018	0.000	0.000	0.000	0.000
30	A	66	LYS	1	0.860	0.947	19.444	0.134	0.134	0.000	0.000	0.000	0.000
31	A	67	TYR	0	0.017	-0.041	12.936	0.013	0.013	0.000	0.000	0.000	0.000
32	A	68	ARG	1	0.800	0.890	14.382	0.539	0.539	0.000	0.000	0.000	0.000
33	A	69	MET	0	0.045	0.051	10.205	0.085	0.085	0.000	0.000	0.000	0.000
34	A	70	GLU	-1	-0.848	-0.914	15.033	-0.518	-0.518	0.000	0.000	0.000	0.000
35	A	71	HIS	0	-0.113	-0.062	17.850	0.011	0.011	0.000	0.000	0.000	0.000
36	A	72	ILE	0	-0.028	-0.010	17.214	0.030	0.030	0.000	0.000	0.000	0.000
37	A	73	GLU	-1	-0.936	-0.960	20.759	-0.100	-0.100	0.000	0.000	0.000	0.000
38	A	74	SER	0	-0.065	-0.057	22.504	0.007	0.007	0.000	0.000	0.000	0.000
39	A	75	ASP	-1	-0.885	-0.925	23.723	-0.014	-0.014	0.000	0.000	0.000	0.000
40	A	76	TYR	0	-0.039	-0.010	20.477	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	77	THR	0	0.025	0.001	21.224	0.012	0.012	0.000	0.000	0.000	0.000
42	A	78	HIS	0	0.021	-0.009	20.160	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	79	ASN	0	-0.007	0.014	18.439	0.023	0.023	0.000	0.000	0.000	0.000
44	A	80	LEU	0	-0.028	0.006	15.782	0.040	0.040	0.000	0.000	0.000	0.000
45	A	81	VAL	0	-0.024	-0.004	11.344	0.022	0.022	0.000	0.000	0.000	0.000
46	A	82	PRO	0	0.006	-0.018	8.399	-0.038	-0.038	0.000	0.000	0.000	0.000
47	A	83	THR	0	0.009	-0.024	10.233	0.176	0.176	0.000	0.000	0.000	0.000
48	A	84	ASP	-1	-0.871	-0.916	8.079	0.784	0.784	0.000	0.000	0.000	0.000
49	A	85	PHE	0	0.041	0.032	8.006	-0.077	-0.077	0.000	0.000	0.000	0.000
50	A	86	TRP	0	0.068	0.016	7.309	0.115	0.115	0.000	0.000	0.000	0.000
51	A	87	LEU	0	-0.019	-0.001	10.043	-0.031	-0.031	0.000	0.000	0.000	0.000
52	A	88	SER	0	-0.009	-0.033	12.067	-0.063	-0.063	0.000	0.000	0.000	0.000
53	A	89	VAL	0	-0.032	-0.004	13.119	-0.015	-0.015	0.000	0.000	0.000	0.000
54	A	90	LYS	1	0.804	0.896	12.597	-0.292	-0.292	0.000	0.000	0.000	0.000
55	A	91	LEU	0	0.012	0.004	15.669	-0.014	-0.014	0.000	0.000	0.000	0.000
56	A	92	ALA	0	0.009	0.012	17.847	-0.010	-0.010	0.000	0.000	0.000	0.000
57	A	93	LYS	1	0.837	0.929	18.664	0.087	0.087	0.000	0.000	0.000	0.000
58	A	94	ILE	0	0.042	0.021	19.018	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	95	VAL	0	-0.009	-0.013	21.784	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	96	LYS	1	0.831	0.906	23.850	0.050	0.050	0.000	0.000	0.000	0.000
61	A	97	HIS	0	-0.020	-0.019	25.114	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	98	CYS	0	-0.019	-0.011	25.386	0.005	0.005	0.000	0.000	0.000	0.000
63	A	99	TRP	0	-0.018	-0.009	26.599	0.002	0.002	0.000	0.000	0.000	0.000
64	A	100	LEU	0	-0.025	0.002	27.095	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	101	GLU	-1	-0.759	-0.865	28.531	-0.031	-0.031	0.000	0.000	0.000	0.000
66	A	102	ALA	0	0.007	0.005	31.464	0.001	0.001	0.000	0.000	0.000	0.000
67	A	103	TYR	0	-0.026	-0.046	33.350	0.001	0.001	0.000	0.000	0.000	0.000
68	A	104	ASP	-1	-0.765	-0.847	32.964	-0.034	-0.034	0.000	0.000	0.000	0.000
69	A	105	GLU	-1	-0.823	-0.884	34.718	0.001	0.001	0.000	0.000	0.000	0.000
70	A	106	VAL	0	-0.053	-0.032	37.187	0.002	0.002	0.000	0.000	0.000	0.000
71	A	107	GLY	0	-0.006	-0.007	39.151	0.001	0.001	0.000	0.000	0.000	0.000
72	A	108	GLY	0	-0.024	0.006	39.399	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	109	LEU	0	0.006	-0.005	34.022	0.001	0.001	0.000	0.000	0.000	0.000
74	A	110	ASP	-1	-0.906	-0.963	36.999	-0.039	-0.039	0.000	0.000	0.000	0.000
75	A	111	PHE	0	-0.020	0.005	37.794	0.001	0.001	0.000	0.000	0.000	0.000
76	A	112	THR	0	0.025	-0.023	32.860	0.004	0.004	0.000	0.000	0.000	0.000
77	A	113	ARG	1	0.843	0.904	34.914	0.057	0.057	0.000	0.000	0.000	0.000
78	A	114	ALA	0	-0.045	-0.001	36.132	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	115	CYS	0	-0.087	-0.052	36.220	0.002	0.002	0.000	0.000	0.000	0.000
80	A	116	ALA	0	0.042	0.036	31.599	0.004	0.004	0.000	0.000	0.000	0.000
81	A	117	PRO	0	-0.030	0.001	28.586	0.000	0.000	0.000	0.000	0.000	0.000
82	A	118	LYS	1	0.772	0.876	30.617	0.064	0.064	0.000	0.000	0.000	0.000
83	A	119	VAL	0	-0.007	-0.011	25.458	-0.011	-0.011	0.000	0.000	0.000	0.000
84	A	120	ILE	0	0.031	0.020	22.031	0.016	0.016	0.000	0.000	0.000	0.000
85	A	121	HIS	0	-0.020	-0.014	20.620	-0.027	-0.027	0.000	0.000	0.000	0.000
86	A	122	LEU	0	0.026	0.024	16.276	0.031	0.031	0.000	0.000	0.000	0.000
87	A	123	ILE	0	0.002	-0.003	16.003	-0.045	-0.045	0.000	0.000	0.000	0.000
88	A	124	GLY	0	0.058	0.035	13.086	0.048	0.048	0.000	0.000	0.000	0.000
89	A	125	SER	0	-0.010	-0.030	14.055	-0.042	-0.042	0.000	0.000	0.000	0.000
90	A	126	ALA	0	-0.006	-0.007	14.628	0.064	0.064	0.000	0.000	0.000	0.000
91	A	127	SER	0	-0.037	-0.013	15.684	0.042	0.042	0.000	0.000	0.000	0.000
92	A	128	TRP	0	0.069	0.048	18.353	-0.022	-0.022	0.000	0.000	0.000	0.000
93	A	129	ASP	-1	-0.817	-0.894	21.256	0.186	0.186	0.000	0.000	0.000	0.000
94	A	130	LYS	1	0.757	0.853	22.261	-0.202	-0.202	0.000	0.000	0.000	0.000
95	A	131	GLY	0	-0.001	0.016	24.384	-0.020	-0.020	0.000	0.000	0.000	0.000
96	A	132	THR	0	-0.022	-0.036	21.653	0.014	0.014	0.000	0.000	0.000	0.000
97	A	133	TYR	0	-0.008	-0.003	22.488	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	134	THR	0	0.011	0.013	24.798	0.001	0.001	0.000	0.000	0.000	0.000
99	A	135	LEU	0	0.002	0.003	26.724	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	136	GLY	0	0.040	0.019	29.389	0.001	0.001	0.000	0.000	0.000	0.000
101	A	137	THR	0	-0.036	-0.015	31.106	0.000	0.000	0.000	0.000	0.000	0.000
102	A	138	ALA	0	0.023	0.005	29.761	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	139	GLU	-1	-0.876	-0.928	31.802	-0.081	-0.081	0.000	0.000	0.000	0.000
104	A	140	GLY	0	0.008	0.008	33.830	0.002	0.002	0.000	0.000	0.000	0.000
105	A	141	GLY	0	-0.002	-0.005	34.620	0.005	0.005	0.000	0.000	0.000	0.000
106	A	142	LEU	0	0.014	0.015	30.736	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	143	LYS	1	0.871	0.944	25.175	0.058	0.058	0.000	0.000	0.000	0.000
108	A	144	VAL	0	0.010	-0.004	25.257	0.010	0.010	0.000	0.000	0.000	0.000
109	A	145	THR	0	-0.027	-0.012	21.598	-0.021	-0.021	0.000	0.000	0.000	0.000
110	A	146	LEU	0	-0.007	-0.002	20.401	0.015	0.015	0.000	0.000	0.000	0.000
111	A	147	TYR	0	-0.015	-0.011	18.474	-0.010	-0.010	0.000	0.000	0.000	0.000
112	A	148	MET	0	-0.048	-0.002	12.371	0.036	0.036	0.000	0.000	0.000	0.000
113	A	149	GLY	0	0.108	0.030	12.438	0.001	0.001	0.000	0.000	0.000	0.000
114	A	150	ASN	0	-0.010	-0.014	8.888	-0.233	-0.233	0.000	0.000	0.000	0.000
115	A	151	TRP	0	-0.021	-0.008	12.321	-0.019	-0.019	0.000	0.000	0.000	0.000
116	A	152	LEU	0	-0.036	-0.015	15.500	-0.063	-0.063	0.000	0.000	0.000	0.000
117	A	153	ASP	-1	-0.798	-0.871	16.691	0.275	0.275	0.000	0.000	0.000	0.000
118	A	154	LEU	0	-0.019	-0.031	15.658	-0.039	-0.039	0.000	0.000	0.000	0.000
119	A	155	THR	0	0.006	-0.013	19.666	-0.030	-0.030	0.000	0.000	0.000	0.000
120	A	156	ASN	0	-0.070	-0.037	22.457	-0.037	-0.037	0.000	0.000	0.000	0.000
121	A	157	VAL	0	0.042	0.018	24.493	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	158	ASP	-1	-0.867	-0.933	27.051	0.110	0.110	0.000	0.000	0.000	0.000
123	A	159	ARG	1	0.785	0.890	23.669	-0.160	-0.160	0.000	0.000	0.000	0.000
124	A	160	MET	0	0.013	0.023	20.761	0.006	0.006	0.000	0.000	0.000	0.000
125	A	161	ASN	0	-0.007	-0.009	24.573	-0.017	-0.017	0.000	0.000	0.000	0.000
126	A	162	GLU	-1	-0.904	-0.940	27.088	0.134	0.134	0.000	0.000	0.000	0.000
127	A	163	TYR	0	-0.018	-0.008	21.445	0.004	0.004	0.000	0.000	0.000	0.000
128	A	164	TYR	0	0.017	-0.011	19.412	0.000	0.000	0.000	0.000	0.000	0.000
129	A	165	PHE	0	0.050	0.014	24.478	-0.013	-0.013	0.000	0.000	0.000	0.000
130	A	166	LYS	1	0.803	0.889	28.337	-0.062	-0.062	0.000	0.000	0.000	0.000
131	A	167	VAL	0	0.017	0.001	29.374	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	168	MET	0	-0.032	-0.008	26.034	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	169	HIS	0	0.089	0.047	30.416	-0.012	-0.012	0.000	0.000	0.000	0.000
134	A	170	HIS	0	-0.069	-0.031	33.594	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	171	GLU	-1	-0.872	-0.956	32.354	0.010	0.010	0.000	0.000	0.000	0.000
136	A	172	PHE	0	-0.012	-0.007	29.418	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	173	ALA	0	0.030	0.016	35.542	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	174	HIS	0	0.011	0.016	37.735	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	175	ILE	0	-0.017	-0.011	34.683	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	176	LEU	0	-0.023	-0.007	38.943	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	177	HIS	0	-0.027	-0.037	41.304	0.001	0.001	0.000	0.000	0.000	0.000
142	A	178	GLN	0	-0.041	-0.027	38.880	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	179	LYS	1	0.836	0.931	38.850	0.021	0.021	0.000	0.000	0.000	0.000
144	A	180	LYS	1	0.842	0.930	44.664	0.013	0.013	0.000	0.000	0.000	0.000
145	A	181	ASN	0	0.028	0.035	46.826	0.003	0.003	0.000	0.000	0.000	0.000
146	A	182	TYR	0	-0.038	-0.025	46.361	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	183	PRO	0	-0.013	-0.022	49.088	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	184	VAL	0	0.066	0.026	52.235	0.002	0.002	0.000	0.000	0.000	0.000
149	A	185	ASP	-1	-0.865	-0.926	53.866	0.008	0.008	0.000	0.000	0.000	0.000
150	A	186	TYR	0	0.029	-0.021	46.196	0.001	0.001	0.000	0.000	0.000	0.000
151	A	187	ASP	-1	-0.835	-0.908	50.758	0.012	0.012	0.000	0.000	0.000	0.000
152	A	188	LYS	1	0.792	0.874	52.313	-0.007	-0.007	0.000	0.000	0.000	0.000
153	A	189	ILE	0	-0.041	0.004	51.482	0.001	0.001	0.000	0.000	0.000	0.000
154	A	190	SER	0	0.032	0.023	50.718	0.001	0.001	0.000	0.000	0.000	0.000
155	A	191	ALA	0	0.037	0.016	52.810	0.001	0.001	0.000	0.000	0.000	0.000
156	A	192	GLY	0	-0.050	-0.029	54.933	0.001	0.001	0.000	0.000	0.000	0.000
157	A	193	ASN	0	-0.030	-0.009	52.070	0.002	0.002	0.000	0.000	0.000	0.000
158	A	194	TYR	0	-0.030	-0.021	47.480	0.002	0.002	0.000	0.000	0.000	0.000
159	A	195	THR	0	-0.035	-0.018	46.515	0.000	0.000	0.000	0.000	0.000	0.000
160	A	196	PRO	0	0.053	0.015	46.134	0.002	0.002	0.000	0.000	0.000	0.000
161	A	197	THR	0	-0.050	-0.027	44.958	0.000	0.000	0.000	0.000	0.000	0.000
162	A	198	GLY	0	0.034	0.018	44.469	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	199	TRP	0	0.010	0.011	37.379	0.003	0.003	0.000	0.000	0.000	0.000
164	A	200	GLN	0	0.031	0.016	39.366	0.000	0.000	0.000	0.000	0.000	0.000
165	A	201	ASN	0	-0.036	-0.017	40.956	0.006	0.006	0.000	0.000	0.000	0.000
166	A	202	ARG	1	0.834	0.939	43.662	-0.032	-0.032	0.000	0.000	0.000	0.000
167	A	203	LYS	1	0.923	0.949	41.274	-0.058	-0.058	0.000	0.000	0.000	0.000
168	A	204	LEU	0	0.061	0.024	39.803	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	205	ALA	0	0.004	-0.007	43.000	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	206	GLU	-1	-0.895	-0.939	46.182	0.042	0.042	0.000	0.000	0.000	0.000
171	A	207	VAL	0	-0.018	-0.020	43.639	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	208	ALA	0	0.053	0.041	45.108	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	209	PRO	0	-0.036	-0.023	46.944	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	210	LEU	0	-0.043	-0.014	49.786	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	211	GLY	0	0.039	0.017	49.274	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	212	PHE	0	-0.054	-0.011	44.765	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	213	VAL	0	0.048	0.015	40.779	0.002	0.002	0.000	0.000	0.000	0.000
178	A	214	THR	0	-0.013	-0.037	37.393	0.004	0.004	0.000	0.000	0.000	0.000
179	A	215	PRO	0	0.007	-0.011	39.202	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	216	TYR	0	0.021	0.025	36.737	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	217	ALA	0	0.017	0.025	40.305	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	218	GLY	0	0.037	0.023	42.713	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	219	SER	0	-0.044	-0.036	42.426	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	220	LYS	1	0.828	0.871	43.731	-0.016	-0.016	0.000	0.000	0.000	0.000
185	A	221	PRO	0	0.031	0.027	45.333	0.001	0.001	0.000	0.000	0.000	0.000
186	A	222	SER	0	0.011	-0.023	44.036	0.000	0.000	0.000	0.000	0.000	0.000
187	A	223	GLU	-1	-0.737	-0.820	40.440	0.016	0.016	0.000	0.000	0.000	0.000
188	A	224	ASP	-1	-0.789	-0.843	41.406	0.028	0.028	0.000	0.000	0.000	0.000
189	A	225	ILE	0	0.007	0.013	43.233	0.002	0.002	0.000	0.000	0.000	0.000
190	A	226	ALA	0	0.018	0.032	38.979	0.000	0.000	0.000	0.000	0.000	0.000
191	A	227	GLU	-1	-0.741	-0.833	36.959	0.048	0.048	0.000	0.000	0.000	0.000
192	A	228	VAL	0	-0.044	-0.022	39.433	0.003	0.003	0.000	0.000	0.000	0.000
193	A	229	THR	0	-0.020	-0.024	39.066	0.001	0.001	0.000	0.000	0.000	0.000
194	A	230	ALA	0	0.019	0.014	35.168	0.001	0.001	0.000	0.000	0.000	0.000
195	A	231	CYS	0	-0.065	-0.012	35.709	0.005	0.005	0.000	0.000	0.000	0.000
196	A	232	PHE	0	0.000	-0.001	37.442	0.003	0.003	0.000	0.000	0.000	0.000
197	A	233	LEU	0	-0.045	-0.026	35.671	0.001	0.001	0.000	0.000	0.000	0.000
198	A	234	THR	0	-0.036	-0.030	31.883	0.003	0.003	0.000	0.000	0.000	0.000
199	A	235	TYR	0	-0.031	-0.021	33.623	0.007	0.007	0.000	0.000	0.000	0.000
200	A	236	PRO	0	0.064	0.033	33.549	-0.006	-0.006	0.000	0.000	0.000	0.000
201	A	237	GLU	-1	-0.836	-0.908	36.319	0.039	0.039	0.000	0.000	0.000	0.000
202	A	238	ALA	0	0.029	0.014	38.613	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	239	GLN	0	0.022	0.011	34.190	0.000	0.000	0.000	0.000	0.000	0.000
204	A	240	TRP	0	0.020	0.006	38.663	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	241	GLU	-1	-0.811	-0.931	41.164	0.038	0.038	0.000	0.000	0.000	0.000
206	A	242	ASN	0	-0.023	0.014	40.517	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	243	VAL	0	-0.011	-0.002	40.478	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	244	MET	0	-0.011	-0.002	43.331	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	245	THR	0	-0.058	-0.028	46.002	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	246	LEU	0	-0.038	-0.032	42.893	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	247	ALA	0	0.001	0.008	47.094	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	248	GLY	0	0.012	0.003	49.083	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	249	GLU	-1	-0.898	-0.964	52.188	0.027	0.027	0.000	0.000	0.000	0.000
214	A	250	LYS	1	0.828	0.908	54.861	-0.028	-0.028	0.000	0.000	0.000	0.000
215	A	251	GLY	0	0.095	0.056	51.111	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	252	LYS	1	0.854	0.939	48.795	-0.038	-0.038	0.000	0.000	0.000	0.000
217	A	253	PRO	0	0.052	0.021	50.926	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	254	ILE	0	-0.046	-0.003	51.172	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	255	ILE	0	0.017	0.005	45.682	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	256	ASP	-1	-0.878	-0.941	48.407	0.027	0.027	0.000	0.000	0.000	0.000
221	A	257	GLN	0	-0.052	-0.028	50.426	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	258	LYS	1	0.800	0.878	47.550	-0.027	-0.027	0.000	0.000	0.000	0.000
223	A	259	LEU	0	0.020	0.017	44.323	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	260	ALA	0	-0.032	-0.016	47.340	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	261	MET	0	-0.034	-0.004	50.222	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	262	VAL	0	0.038	0.018	43.487	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	263	LYS	1	0.851	0.922	45.030	-0.023	-0.023	0.000	0.000	0.000	0.000
228	A	264	LYS	1	0.808	0.888	47.218	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	265	TYR	0	0.002	-0.012	43.986	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	266	MET	0	0.018	0.012	40.977	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	267	LYS	1	0.973	0.996	45.715	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	268	ASP	-1	-0.856	-0.915	48.458	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	269	SER	0	-0.045	-0.022	47.219	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	270	TRP	0	-0.027	-0.034	43.253	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	271	GLN	0	-0.086	-0.027	44.418	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	272	VAL	0	0.047	0.045	40.935	0.000	0.000	0.000	0.000	0.000	0.000
237	A	273	ASP	-1	-0.874	-0.937	44.012	0.013	0.013	0.000	0.000	0.000	0.000
238	A	274	LEU	0	0.036	0.011	40.634	0.001	0.001	0.000	0.000	0.000	0.000
239	A	275	ASP	-1	-0.770	-0.884	41.062	0.028	0.028	0.000	0.000	0.000	0.000
240	A	276	LEU	0	-0.026	-0.007	40.790	0.003	0.003	0.000	0.000	0.000	0.000
241	A	277	LEU	0	0.038	0.025	36.014	0.002	0.002	0.000	0.000	0.000	0.000
242	A	278	ARG	1	0.820	0.907	36.763	-0.033	-0.033	0.000	0.000	0.000	0.000
243	A	279	LYS	1	0.843	0.905	36.488	-0.017	-0.017	0.000	0.000	0.000	0.000
244	A	280	VAL	0	-0.018	0.005	34.643	0.003	0.003	0.000	0.000	0.000	0.000
245	A	281	ILE	0	0.048	0.023	31.398	0.001	0.001	0.000	0.000	0.000	0.000
246	A	282	ALA	0	-0.018	0.005	31.671	0.007	0.007	0.000	0.000	0.000	0.000
247	A	283	ARG	1	0.733	0.837	32.434	-0.008	-0.008	0.000	0.000	0.000	0.000
248	A	284	ARG	1	0.778	0.879	29.512	0.006	0.006	0.000	0.000	0.000	0.000
249	A	285	THR	0	-0.015	-0.040	27.390	0.006	0.006	0.000	0.000	0.000	0.000
250	A	286	ASN	0	-0.079	-0.053	27.093	0.019	0.019	0.000	0.000	0.000	0.000
251	A	287	GLU	-1	-0.760	-0.847	27.846	0.028	0.028	0.000	0.000	0.000	0.000
252	A	288	ILE	0	-0.005	0.003	21.875	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	289	SER	0	-0.036	-0.026	22.352	0.006	0.006	0.000	0.000	0.000	0.000
254	A	290	GLU	-1	-0.989	-0.989	23.401	0.044	0.044	0.000	0.000	0.000	0.000
255	A	291	LEU	0	-0.030	-0.001	21.954	-0.019	-0.019	0.000	0.000	0.000	0.000
256	A	292	ASP	-1	-0.812	-0.896	19.902	-0.067	-0.067	0.000	0.000	0.000	0.000
257	A	293	LEU	0	-0.007	-0.010	16.766	-0.020	-0.020	0.000	0.000	0.000	0.000
258	A	294	ASP	-1	-0.838	-0.905	13.562	0.236	0.236	0.000	0.000	0.000	0.000
259	A	295	HIS	1	0.827	0.890	14.707	0.074	0.074	0.000	0.000	0.000	0.000
260	A	296	ILE	0	-0.013	0.029	13.963	0.040	0.040	0.000	0.000	0.000	0.000
261	A	297	TYR	0	-0.087	-0.082	17.591	0.036	0.036	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:37:SER)