FMO DATABASE

FMODB ID: QYR4Y

Calculation Name: 5BQ3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5BQ3

Chain ID: A

ChEMBL ID:

UniProt ID: A7BAM4

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	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	312
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4155685.07918
FMO2-HF: Nuclear repulsion	4040033.293236
FMO2-HF: Total energy	-115651.785944
FMO2-MP2: Total energy	-115990.574035

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:40:SER)

Summations of interaction energy for fragment #1(A:40: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.
-21.465	-12.387	7.225	-7.771	-8.533	-0.054

Interaction energy analysis for fragmet #1(A:40:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.016 / q_NPA : -0.002

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	42	SER	0	-0.042	-0.013	3.455	-2.102	1.385	0.014	-1.887	-1.615	0.006
4	A	43	TYR	0	0.034	0.023	4.935	-1.041	-0.960	-0.001	-0.014	-0.066	0.000
5	A	44	ASP	-1	-0.903	-0.936	8.669	0.390	0.390	0.000	0.000	0.000	0.000
6	A	45	VAL	0	0.025	-0.004	11.262	-0.115	-0.115	0.000	0.000	0.000	0.000
7	A	46	SER	0	-0.021	-0.012	13.910	-0.045	-0.045	0.000	0.000	0.000	0.000
8	A	47	SER	0	-0.066	-0.038	16.489	0.010	0.010	0.000	0.000	0.000	0.000
9	A	48	GLN	0	-0.059	-0.014	15.576	0.037	0.037	0.000	0.000	0.000	0.000
10	A	49	SER	0	0.049	0.015	18.623	0.002	0.002	0.000	0.000	0.000	0.000
11	A	50	ILE	0	-0.027	-0.009	15.598	-0.049	-0.049	0.000	0.000	0.000	0.000
12	A	51	THR	0	-0.034	-0.041	19.386	0.041	0.041	0.000	0.000	0.000	0.000
13	A	52	PHE	0	-0.028	-0.008	17.138	-0.040	-0.040	0.000	0.000	0.000	0.000
14	A	53	ILE	0	-0.001	-0.008	22.282	0.036	0.036	0.000	0.000	0.000	0.000
15	A	54	PRO	0	-0.010	-0.001	24.692	-0.022	-0.022	0.000	0.000	0.000	0.000
16	A	55	LYS	1	0.861	0.912	26.595	0.253	0.253	0.000	0.000	0.000	0.000
17	A	56	GLN	0	-0.024	-0.015	29.210	0.007	0.007	0.000	0.000	0.000	0.000
18	A	57	LEU	0	-0.028	-0.005	29.516	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	58	ASN	0	-0.062	-0.026	31.317	0.012	0.012	0.000	0.000	0.000	0.000
20	A	59	ASN	0	0.045	0.036	30.487	0.003	0.003	0.000	0.000	0.000	0.000
21	A	60	PRO	0	0.055	0.010	29.894	-0.012	-0.012	0.000	0.000	0.000	0.000
22	A	61	PHE	0	0.020	0.012	25.327	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	62	SER	0	0.060	0.018	25.833	-0.021	-0.021	0.000	0.000	0.000	0.000
24	A	63	ASP	-1	-0.863	-0.946	25.353	-0.170	-0.170	0.000	0.000	0.000	0.000
25	A	64	VAL	0	-0.021	-0.006	23.778	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	65	MET	0	-0.028	0.005	20.560	-0.015	-0.015	0.000	0.000	0.000	0.000
27	A	66	LEU	0	0.005	-0.010	20.862	-0.027	-0.027	0.000	0.000	0.000	0.000
28	A	67	GLY	0	-0.061	-0.028	22.080	0.001	0.001	0.000	0.000	0.000	0.000
29	A	68	GLY	0	0.007	-0.001	19.342	0.008	0.008	0.000	0.000	0.000	0.000
30	A	69	GLY	0	0.004	0.008	17.177	-0.022	-0.022	0.000	0.000	0.000	0.000
31	A	70	LYS	1	0.943	0.970	17.586	0.161	0.161	0.000	0.000	0.000	0.000
32	A	71	ASN	0	-0.026	-0.016	18.838	0.019	0.019	0.000	0.000	0.000	0.000
33	A	72	ALA	0	0.018	0.024	13.609	0.030	0.030	0.000	0.000	0.000	0.000
34	A	73	ALA	0	0.005	-0.004	14.211	0.006	0.006	0.000	0.000	0.000	0.000
35	A	74	GLY	0	0.001	0.001	16.046	0.035	0.035	0.000	0.000	0.000	0.000
36	A	75	GLU	-1	-0.865	-0.888	13.231	-0.165	-0.165	0.000	0.000	0.000	0.000
37	A	76	ILE	0	-0.051	-0.018	10.447	0.064	0.064	0.000	0.000	0.000	0.000
38	A	77	GLY	0	-0.022	0.003	12.542	0.075	0.075	0.000	0.000	0.000	0.000
39	A	78	PHE	0	-0.012	-0.014	13.991	0.003	0.003	0.000	0.000	0.000	0.000
40	A	79	ALA	0	-0.034	0.002	17.080	0.025	0.025	0.000	0.000	0.000	0.000
41	A	80	GLU	-1	-0.961	-0.981	20.490	-0.116	-0.116	0.000	0.000	0.000	0.000
42	A	81	VAL	0	-0.001	-0.010	19.155	-0.035	-0.035	0.000	0.000	0.000	0.000
43	A	82	ASN	0	-0.036	-0.006	21.755	0.033	0.033	0.000	0.000	0.000	0.000
44	A	83	VAL	0	-0.010	-0.028	23.612	-0.025	-0.025	0.000	0.000	0.000	0.000
45	A	84	VAL	0	-0.014	0.010	26.111	0.021	0.021	0.000	0.000	0.000	0.000
46	A	85	GLY	0	0.044	0.002	27.890	-0.019	-0.019	0.000	0.000	0.000	0.000
47	A	86	PRO	0	-0.028	0.007	30.346	0.014	0.014	0.000	0.000	0.000	0.000
48	A	87	LEU	0	0.013	-0.015	33.258	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	88	GLU	-1	-0.914	-0.957	35.719	-0.108	-0.108	0.000	0.000	0.000	0.000
50	A	89	ALA	0	0.016	0.027	33.570	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	90	SER	0	-0.006	-0.009	34.062	0.005	0.005	0.000	0.000	0.000	0.000
52	A	91	SER	0	0.055	0.039	32.799	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	92	SER	0	0.048	0.008	32.147	-0.010	-0.010	0.000	0.000	0.000	0.000
54	A	93	SER	0	-0.107	-0.065	33.710	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	94	GLN	0	0.041	-0.009	27.461	0.002	0.002	0.000	0.000	0.000	0.000
56	A	95	VAL	0	0.019	0.021	30.047	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	96	SER	0	-0.010	-0.004	31.293	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	97	PHE	0	0.018	0.022	29.560	0.005	0.005	0.000	0.000	0.000	0.000
59	A	98	ILE	0	0.044	0.027	25.733	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	99	ASN	0	0.018	-0.006	27.662	-0.014	-0.014	0.000	0.000	0.000	0.000
61	A	100	SER	0	-0.067	-0.042	30.215	0.011	0.011	0.000	0.000	0.000	0.000
62	A	101	GLU	-1	-0.793	-0.860	25.069	-0.202	-0.202	0.000	0.000	0.000	0.000
63	A	102	VAL	0	-0.013	0.010	25.639	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	103	GLN	0	-0.093	-0.051	27.151	0.007	0.007	0.000	0.000	0.000	0.000
65	A	104	ALA	0	-0.039	-0.012	27.402	0.013	0.013	0.000	0.000	0.000	0.000
66	A	105	GLY	0	-0.025	0.000	25.580	0.009	0.009	0.000	0.000	0.000	0.000
67	A	106	THR	0	-0.037	-0.042	21.359	0.003	0.003	0.000	0.000	0.000	0.000
68	A	107	ASN	0	0.022	0.038	17.871	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	108	VAL	0	-0.001	0.008	14.843	-0.066	-0.066	0.000	0.000	0.000	0.000
70	A	109	LEU	0	0.013	0.003	17.944	0.054	0.054	0.000	0.000	0.000	0.000
71	A	110	VAL	0	0.001	0.003	16.785	-0.051	-0.051	0.000	0.000	0.000	0.000
72	A	111	ILE	0	-0.007	-0.009	19.414	0.057	0.057	0.000	0.000	0.000	0.000
73	A	112	ALA	0	0.006	0.018	21.736	-0.028	-0.028	0.000	0.000	0.000	0.000
74	A	113	ALA	0	-0.002	0.011	24.083	0.030	0.030	0.000	0.000	0.000	0.000
75	A	114	ASN	0	-0.029	-0.046	26.260	0.006	0.006	0.000	0.000	0.000	0.000
76	A	115	ASP	-1	-0.904	-0.948	29.164	-0.178	-0.178	0.000	0.000	0.000	0.000
77	A	116	PRO	0	-0.004	0.016	26.968	-0.012	-0.012	0.000	0.000	0.000	0.000
78	A	117	ASP	-1	-0.841	-0.940	27.216	-0.238	-0.238	0.000	0.000	0.000	0.000
79	A	118	ALA	0	-0.058	-0.040	29.932	0.001	0.001	0.000	0.000	0.000	0.000
80	A	119	VAL	0	0.008	-0.004	26.247	0.005	0.005	0.000	0.000	0.000	0.000
81	A	120	CYS	0	-0.083	-0.019	22.407	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	121	PRO	0	0.041	0.003	26.563	-0.012	-0.012	0.000	0.000	0.000	0.000
83	A	122	ALA	0	0.008	0.013	28.227	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	123	LEU	0	0.018	0.012	22.715	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	124	GLN	0	-0.053	-0.037	23.296	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	125	ASP	-1	-0.844	-0.918	24.920	-0.198	-0.198	0.000	0.000	0.000	0.000
87	A	126	ALA	0	0.029	0.002	23.306	0.006	0.006	0.000	0.000	0.000	0.000
88	A	127	ARG	1	0.842	0.915	17.557	0.506	0.506	0.000	0.000	0.000	0.000
89	A	128	LYS	1	0.705	0.849	21.507	0.192	0.192	0.000	0.000	0.000	0.000
90	A	129	ALA	0	-0.043	-0.017	24.209	0.018	0.018	0.000	0.000	0.000	0.000
91	A	130	GLY	0	-0.021	-0.003	20.386	0.020	0.020	0.000	0.000	0.000	0.000
92	A	131	THR	0	-0.060	-0.030	18.870	-0.030	-0.030	0.000	0.000	0.000	0.000
93	A	132	LYS	1	0.794	0.885	13.519	0.608	0.608	0.000	0.000	0.000	0.000
94	A	133	VAL	0	0.002	-0.002	16.959	0.030	0.030	0.000	0.000	0.000	0.000
95	A	134	VAL	0	-0.023	-0.009	13.576	-0.073	-0.073	0.000	0.000	0.000	0.000
96	A	135	THR	0	0.002	-0.017	16.532	0.044	0.044	0.000	0.000	0.000	0.000
97	A	136	PHE	0	0.026	-0.008	17.613	-0.064	-0.064	0.000	0.000	0.000	0.000
98	A	137	ASP	-1	-0.803	-0.876	19.620	-0.225	-0.225	0.000	0.000	0.000	0.000
99	A	138	SER	0	-0.098	-0.058	22.475	0.034	0.034	0.000	0.000	0.000	0.000
100	A	139	ASP	-1	-0.713	-0.797	20.620	-0.476	-0.476	0.000	0.000	0.000	0.000
101	A	140	SER	0	-0.021	-0.006	22.288	0.028	0.028	0.000	0.000	0.000	0.000
102	A	141	ALA	0	0.039	0.010	23.525	-0.012	-0.012	0.000	0.000	0.000	0.000
103	A	142	ALA	0	0.015	-0.006	21.288	-0.023	-0.023	0.000	0.000	0.000	0.000
104	A	143	ASP	-1	-0.875	-0.930	20.297	-0.353	-0.353	0.000	0.000	0.000	0.000
105	A	145	ARG	1	0.715	0.840	17.590	0.520	0.520	0.000	0.000	0.000	0.000
106	A	146	ASP	-1	-0.800	-0.876	14.056	-0.635	-0.635	0.000	0.000	0.000	0.000
107	A	147	LEU	0	0.002	-0.005	9.668	-0.154	-0.154	0.000	0.000	0.000	0.000
108	A	148	PHE	0	0.010	0.023	14.134	0.103	0.103	0.000	0.000	0.000	0.000
109	A	149	ILE	0	-0.026	-0.015	12.495	-0.065	-0.065	0.000	0.000	0.000	0.000
110	A	150	ASN	0	0.020	-0.008	15.794	0.103	0.103	0.000	0.000	0.000	0.000
111	A	151	GLN	0	0.009	-0.004	17.348	-0.062	-0.062	0.000	0.000	0.000	0.000
112	A	152	VAL	0	0.018	0.008	18.769	0.002	0.002	0.000	0.000	0.000	0.000
113	A	153	GLU	-1	-0.785	-0.883	19.702	-0.291	-0.291	0.000	0.000	0.000	0.000
114	A	154	SER	0	-0.024	-0.014	21.303	0.035	0.035	0.000	0.000	0.000	0.000
115	A	155	LYS	1	0.871	0.905	24.608	0.167	0.167	0.000	0.000	0.000	0.000
116	A	156	GLN	0	0.007	-0.012	21.590	0.028	0.028	0.000	0.000	0.000	0.000
117	A	157	VAL	0	0.005	0.016	24.673	0.018	0.018	0.000	0.000	0.000	0.000
118	A	158	ALA	0	-0.023	-0.009	26.764	0.015	0.015	0.000	0.000	0.000	0.000
119	A	159	ILE	0	0.028	0.011	26.155	0.012	0.012	0.000	0.000	0.000	0.000
120	A	160	THR	0	-0.018	-0.020	25.956	0.013	0.013	0.000	0.000	0.000	0.000
121	A	161	MET	0	-0.044	-0.027	28.439	0.012	0.012	0.000	0.000	0.000	0.000
122	A	162	LEU	0	-0.010	0.006	31.809	0.009	0.009	0.000	0.000	0.000	0.000
123	A	163	ASP	-1	-0.809	-0.873	30.201	-0.077	-0.077	0.000	0.000	0.000	0.000
124	A	164	MET	0	-0.055	0.002	30.615	0.007	0.007	0.000	0.000	0.000	0.000
125	A	165	VAL	0	0.006	0.011	33.627	0.006	0.006	0.000	0.000	0.000	0.000
126	A	166	SER	0	-0.012	-0.012	35.572	0.007	0.007	0.000	0.000	0.000	0.000
127	A	167	ASP	-1	-0.956	-0.972	34.857	-0.049	-0.049	0.000	0.000	0.000	0.000
128	A	168	GLN	0	-0.015	-0.023	36.036	0.007	0.007	0.000	0.000	0.000	0.000
129	A	169	ILE	0	-0.088	-0.031	39.210	0.003	0.003	0.000	0.000	0.000	0.000
130	A	170	GLY	0	-0.011	0.008	40.647	0.003	0.003	0.000	0.000	0.000	0.000
131	A	171	GLY	0	-0.044	-0.022	39.568	0.003	0.003	0.000	0.000	0.000	0.000
132	A	172	SER	0	-0.092	-0.055	40.636	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	173	GLY	0	0.045	0.021	43.263	0.002	0.002	0.000	0.000	0.000	0.000
134	A	174	LYS	1	0.785	0.905	44.290	0.045	0.045	0.000	0.000	0.000	0.000
135	A	175	VAL	0	0.002	-0.003	39.896	0.000	0.000	0.000	0.000	0.000	0.000
136	A	176	ALA	0	-0.002	0.006	42.845	0.000	0.000	0.000	0.000	0.000	0.000
137	A	177	ILE	0	-0.004	-0.006	37.707	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	178	LEU	0	-0.020	0.009	40.209	0.002	0.002	0.000	0.000	0.000	0.000
139	A	179	SER	0	0.024	0.006	37.891	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	180	ALA	0	0.080	0.043	36.282	0.004	0.004	0.000	0.000	0.000	0.000
141	A	181	THR	0	0.035	0.010	38.372	0.005	0.005	0.000	0.000	0.000	0.000
142	A	182	ALA	0	0.007	-0.003	39.224	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	183	ASN	0	-0.055	-0.022	38.961	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	184	ALA	0	0.032	0.033	35.069	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	185	ALA	0	0.020	0.009	31.694	0.000	0.000	0.000	0.000	0.000	0.000
146	A	186	ASN	0	-0.001	0.003	27.629	0.001	0.001	0.000	0.000	0.000	0.000
147	A	187	GLN	0	0.063	0.021	30.553	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	188	ASN	0	-0.001	-0.009	33.351	0.010	0.010	0.000	0.000	0.000	0.000
149	A	189	ALA	0	-0.009	0.008	29.706	0.005	0.005	0.000	0.000	0.000	0.000
150	A	190	TRP	0	0.005	-0.005	26.712	0.009	0.009	0.000	0.000	0.000	0.000
151	A	191	ILE	0	0.024	0.005	31.074	0.007	0.007	0.000	0.000	0.000	0.000
152	A	192	LYS	1	0.847	0.908	33.149	0.123	0.123	0.000	0.000	0.000	0.000
153	A	193	PHE	0	0.008	-0.014	26.939	0.006	0.006	0.000	0.000	0.000	0.000
154	A	194	MET	0	-0.029	-0.006	31.701	0.004	0.004	0.000	0.000	0.000	0.000
155	A	195	GLU	-1	-0.786	-0.878	33.913	-0.088	-0.088	0.000	0.000	0.000	0.000
156	A	196	ASP	-1	-0.833	-0.890	33.178	-0.110	-0.110	0.000	0.000	0.000	0.000
157	A	197	GLU	-1	-0.826	-0.879	30.275	-0.108	-0.108	0.000	0.000	0.000	0.000
158	A	198	ILE	0	-0.005	0.001	33.860	0.006	0.006	0.000	0.000	0.000	0.000
159	A	199	ALA	0	-0.025	-0.010	37.471	0.006	0.006	0.000	0.000	0.000	0.000
160	A	200	SER	0	-0.090	-0.064	34.507	0.004	0.004	0.000	0.000	0.000	0.000
161	A	201	ASN	0	-0.017	-0.014	31.514	0.014	0.014	0.000	0.000	0.000	0.000
162	A	202	ASP	-1	-0.828	-0.925	35.197	-0.053	-0.053	0.000	0.000	0.000	0.000
163	A	203	LYS	1	0.787	0.901	30.336	0.081	0.081	0.000	0.000	0.000	0.000
164	A	204	TYR	0	-0.015	-0.057	30.775	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	205	LYS	1	0.827	0.915	37.166	0.060	0.060	0.000	0.000	0.000	0.000
166	A	206	GLY	0	-0.017	0.010	40.357	0.002	0.002	0.000	0.000	0.000	0.000
167	A	207	ILE	0	-0.008	-0.008	37.297	0.002	0.002	0.000	0.000	0.000	0.000
168	A	208	GLU	-1	-0.825	-0.909	41.519	-0.053	-0.053	0.000	0.000	0.000	0.000
169	A	209	ILE	0	0.015	-0.006	39.475	0.000	0.000	0.000	0.000	0.000	0.000
170	A	210	VAL	0	-0.024	-0.003	43.529	0.001	0.001	0.000	0.000	0.000	0.000
171	A	211	ALA	0	-0.047	-0.033	45.249	0.002	0.002	0.000	0.000	0.000	0.000
172	A	212	LYS	1	0.797	0.885	39.949	0.090	0.090	0.000	0.000	0.000	0.000
173	A	213	VAL	0	-0.030	0.001	43.282	0.002	0.002	0.000	0.000	0.000	0.000
174	A	214	TYR	0	-0.054	-0.025	39.333	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	215	GLY	0	0.059	0.028	41.839	0.004	0.004	0.000	0.000	0.000	0.000
176	A	216	ASP	-1	-0.907	-0.990	41.641	-0.091	-0.091	0.000	0.000	0.000	0.000
177	A	217	ASP	-1	-0.853	-0.898	36.945	-0.126	-0.126	0.000	0.000	0.000	0.000
178	A	218	ASP	-1	-0.761	-0.849	40.086	-0.079	-0.079	0.000	0.000	0.000	0.000
179	A	219	ASP	-1	-0.776	-0.844	43.128	-0.073	-0.073	0.000	0.000	0.000	0.000
180	A	220	THR	0	-0.051	-0.047	44.197	0.004	0.004	0.000	0.000	0.000	0.000
181	A	221	LYS	1	0.800	0.899	45.827	0.079	0.079	0.000	0.000	0.000	0.000
182	A	222	SER	0	0.028	-0.008	42.644	0.000	0.000	0.000	0.000	0.000	0.000
183	A	223	PHE	0	-0.025	-0.012	44.846	0.002	0.002	0.000	0.000	0.000	0.000
184	A	224	GLN	0	-0.031	-0.014	47.419	0.003	0.003	0.000	0.000	0.000	0.000
185	A	225	GLU	-1	-0.808	-0.894	45.521	-0.070	-0.070	0.000	0.000	0.000	0.000
186	A	226	ALA	0	0.006	-0.002	45.456	0.002	0.002	0.000	0.000	0.000	0.000
187	A	227	GLN	0	-0.029	-0.017	47.227	0.001	0.001	0.000	0.000	0.000	0.000
188	A	228	GLY	0	0.000	0.002	50.979	0.003	0.003	0.000	0.000	0.000	0.000
189	A	229	LEU	0	-0.018	-0.009	45.173	0.002	0.002	0.000	0.000	0.000	0.000
190	A	230	LEU	0	0.005	-0.006	47.550	0.001	0.001	0.000	0.000	0.000	0.000
191	A	231	GLN	0	-0.059	-0.012	51.144	0.003	0.003	0.000	0.000	0.000	0.000
192	A	232	ALA	0	-0.026	-0.018	51.878	0.002	0.002	0.000	0.000	0.000	0.000
193	A	233	HIS	1	0.795	0.882	49.446	0.055	0.055	0.000	0.000	0.000	0.000
194	A	234	PRO	0	0.040	0.032	51.049	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	235	ASP	-1	-0.879	-0.931	51.989	-0.047	-0.047	0.000	0.000	0.000	0.000
196	A	236	LEU	0	-0.027	-0.005	45.331	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	237	ASN	0	0.015	0.008	45.033	0.001	0.001	0.000	0.000	0.000	0.000
198	A	238	ALA	0	0.018	0.002	41.019	0.000	0.000	0.000	0.000	0.000	0.000
199	A	239	ILE	0	0.001	0.003	40.717	0.000	0.000	0.000	0.000	0.000	0.000
200	A	240	VAL	0	0.031	0.015	35.443	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	241	SER	0	-0.007	-0.025	36.895	0.000	0.000	0.000	0.000	0.000	0.000
202	A	242	PRO	0	0.012	0.004	33.073	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	243	THR	0	-0.023	-0.053	33.483	-0.010	-0.010	0.000	0.000	0.000	0.000
204	A	244	THR	0	0.032	0.029	32.270	0.004	0.004	0.000	0.000	0.000	0.000
205	A	245	VAL	0	0.021	0.021	35.173	0.007	0.007	0.000	0.000	0.000	0.000
206	A	246	GLY	0	0.044	0.022	38.363	0.007	0.007	0.000	0.000	0.000	0.000
207	A	247	ILE	0	-0.015	0.003	35.398	0.008	0.008	0.000	0.000	0.000	0.000
208	A	248	ALA	0	0.063	0.031	38.653	0.006	0.006	0.000	0.000	0.000	0.000
209	A	249	ALA	0	-0.014	0.000	40.147	0.006	0.006	0.000	0.000	0.000	0.000
210	A	250	THR	0	-0.024	-0.043	41.783	0.006	0.006	0.000	0.000	0.000	0.000
211	A	251	ALA	0	0.024	0.014	40.857	0.005	0.005	0.000	0.000	0.000	0.000
212	A	252	ARG	1	0.807	0.885	43.004	0.072	0.072	0.000	0.000	0.000	0.000
213	A	253	TYR	0	0.015	0.027	45.847	0.005	0.005	0.000	0.000	0.000	0.000
214	A	254	LEU	0	0.008	0.007	43.865	0.003	0.003	0.000	0.000	0.000	0.000
215	A	255	SER	0	-0.039	-0.040	45.769	0.004	0.004	0.000	0.000	0.000	0.000
216	A	256	THR	0	-0.087	-0.058	47.704	0.003	0.003	0.000	0.000	0.000	0.000
217	A	257	SER	0	0.000	-0.003	50.509	0.002	0.002	0.000	0.000	0.000	0.000
218	A	258	ASP	-1	-0.900	-0.957	51.931	-0.036	-0.036	0.000	0.000	0.000	0.000
219	A	259	TYR	0	-0.006	-0.016	49.385	0.002	0.002	0.000	0.000	0.000	0.000
220	A	260	LYS	1	0.807	0.913	47.497	0.043	0.043	0.000	0.000	0.000	0.000
221	A	261	GLY	0	0.013	0.018	45.455	0.003	0.003	0.000	0.000	0.000	0.000
222	A	262	LYS	1	0.806	0.889	46.073	0.036	0.036	0.000	0.000	0.000	0.000
223	A	263	VAL	0	-0.006	0.013	45.200	0.000	0.000	0.000	0.000	0.000	0.000
224	A	264	PHE	0	0.000	-0.003	40.673	0.000	0.000	0.000	0.000	0.000	0.000
225	A	265	LEU	0	-0.009	-0.003	39.149	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	266	THR	0	-0.006	-0.026	34.634	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	267	GLY	0	0.007	-0.004	33.609	0.001	0.001	0.000	0.000	0.000	0.000
228	A	268	LEU	0	-0.027	-0.011	28.721	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	269	GLY	0	0.041	0.012	31.624	0.005	0.005	0.000	0.000	0.000	0.000
230	A	270	LEU	0	-0.010	0.005	30.341	-0.009	-0.009	0.000	0.000	0.000	0.000
231	A	271	PRO	0	0.015	-0.002	29.367	0.010	0.010	0.000	0.000	0.000	0.000
232	A	272	ASN	0	-0.011	-0.032	32.553	0.005	0.005	0.000	0.000	0.000	0.000
233	A	273	GLU	-1	-0.884	-0.945	35.357	-0.104	-0.104	0.000	0.000	0.000	0.000
234	A	274	MET	0	-0.019	-0.003	34.667	0.007	0.007	0.000	0.000	0.000	0.000
235	A	275	ARG	1	0.769	0.865	32.805	0.085	0.085	0.000	0.000	0.000	0.000
236	A	276	SER	0	0.006	0.004	37.518	0.003	0.003	0.000	0.000	0.000	0.000
237	A	277	PHE	0	0.036	0.002	40.063	0.004	0.004	0.000	0.000	0.000	0.000
238	A	278	VAL	0	-0.001	0.010	35.663	0.002	0.002	0.000	0.000	0.000	0.000
239	A	279	LYS	1	0.775	0.883	36.623	0.055	0.055	0.000	0.000	0.000	0.000
240	A	280	ASP	-1	-0.820	-0.874	41.349	-0.044	-0.044	0.000	0.000	0.000	0.000
241	A	281	GLY	0	0.002	0.014	42.528	0.002	0.002	0.000	0.000	0.000	0.000
242	A	282	THR	0	-0.083	-0.067	43.044	0.001	0.001	0.000	0.000	0.000	0.000
243	A	283	VAL	0	-0.027	-0.008	36.811	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	284	LYS	1	0.800	0.910	38.101	0.052	0.052	0.000	0.000	0.000	0.000
245	A	285	GLU	-1	-0.801	-0.895	31.392	-0.080	-0.080	0.000	0.000	0.000	0.000
246	A	286	PHE	0	-0.010	0.013	31.526	0.002	0.002	0.000	0.000	0.000	0.000
247	A	287	ALA	0	0.023	0.005	27.411	0.001	0.001	0.000	0.000	0.000	0.000
248	A	288	LEU	0	-0.022	-0.013	26.779	0.003	0.003	0.000	0.000	0.000	0.000
249	A	289	TRP	0	0.042	0.010	21.947	-0.012	-0.012	0.000	0.000	0.000	0.000
250	A	290	ASP	-1	-0.784	-0.882	20.323	-0.206	-0.206	0.000	0.000	0.000	0.000
251	A	291	PRO	0	0.019	0.007	20.444	-0.037	-0.037	0.000	0.000	0.000	0.000
252	A	292	ALA	0	0.021	0.014	20.426	-0.028	-0.028	0.000	0.000	0.000	0.000
253	A	293	GLN	0	-0.048	-0.049	16.540	-0.057	-0.057	0.000	0.000	0.000	0.000
254	A	294	LEU	0	-0.015	0.003	15.578	-0.073	-0.073	0.000	0.000	0.000	0.000
255	A	295	GLY	0	0.019	0.005	16.094	-0.070	-0.070	0.000	0.000	0.000	0.000
256	A	296	TYR	0	-0.093	-0.077	11.704	-0.051	-0.051	0.000	0.000	0.000	0.000
257	A	297	VAL	0	0.004	-0.014	10.576	-0.097	-0.097	0.000	0.000	0.000	0.000
258	A	298	ALA	0	0.003	0.004	11.314	-0.204	-0.204	0.000	0.000	0.000	0.000
259	A	299	ALA	0	0.012	0.018	13.383	-0.065	-0.065	0.000	0.000	0.000	0.000
260	A	300	TYR	0	-0.011	-0.032	7.884	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	301	ALA	0	-0.039	-0.012	8.816	-0.332	-0.332	0.000	0.000	0.000	0.000
262	A	302	GLY	0	0.020	-0.004	9.919	-0.135	-0.135	0.000	0.000	0.000	0.000
263	A	303	ALA	0	0.018	0.006	10.135	0.037	0.037	0.000	0.000	0.000	0.000
264	A	304	ALA	0	0.002	0.013	5.960	0.048	0.048	0.000	0.000	0.000	0.000
265	A	305	LEU	0	-0.033	-0.015	7.853	-0.075	-0.075	0.000	0.000	0.000	0.000
266	A	306	ASP	-1	-0.847	-0.909	10.199	-0.226	-0.226	0.000	0.000	0.000	0.000
267	A	307	SER	0	-0.011	-0.017	7.581	-0.037	-0.037	0.000	0.000	0.000	0.000
268	A	308	GLY	0	-0.032	-0.006	9.226	0.233	0.233	0.000	0.000	0.000	0.000
269	A	309	ALA	0	-0.072	-0.027	3.902	-0.095	0.172	0.000	-0.098	-0.169	0.000
270	A	310	ILE	0	-0.052	-0.019	3.943	-2.281	-2.033	0.001	-0.091	-0.158	0.000
271	A	311	LYS	1	0.818	0.883	6.307	1.582	1.582	0.000	0.000	0.000	0.000
272	A	312	GLY	0	0.013	0.004	8.887	0.242	0.242	0.000	0.000	0.000	0.000
273	A	313	GLU	-1	-0.873	-0.927	9.660	-0.516	-0.516	0.000	0.000	0.000	0.000
274	A	314	VAL	0	-0.041	-0.024	9.887	-0.164	-0.164	0.000	0.000	0.000	0.000
275	A	315	GLY	0	-0.004	-0.001	9.924	0.136	0.136	0.000	0.000	0.000	0.000
276	A	316	GLU	-1	-0.800	-0.872	5.612	-2.042	-2.042	0.000	0.000	0.000	0.000
277	A	317	LYS	1	0.867	0.912	3.546	-0.467	0.073	0.004	-0.218	-0.326	0.000
278	A	318	PHE	0	0.030	0.025	2.007	-9.070	-9.667	6.003	-2.765	-2.640	-0.034
279	A	319	THR	0	0.041	-0.012	2.657	-1.008	1.465	0.716	-1.233	-1.956	-0.010
280	A	320	ALA	0	0.001	0.007	4.327	0.289	0.291	0.000	-0.019	0.017	0.000
281	A	321	GLY	0	0.073	0.030	7.864	0.275	0.275	0.000	0.000	0.000	0.000
282	A	322	ASN	0	-0.071	-0.049	9.334	0.086	0.086	0.000	0.000	0.000	0.000
283	A	323	LEU	0	-0.037	0.004	11.269	0.061	0.061	0.000	0.000	0.000	0.000
284	A	324	GLY	0	0.004	0.020	8.475	0.030	0.030	0.000	0.000	0.000	0.000
285	A	325	GLU	-1	-0.862	-0.917	2.790	-4.056	-1.479	0.488	-1.446	-1.620	-0.016
286	A	326	ARG	1	0.795	0.893	5.815	1.108	1.108	0.000	0.000	0.000	0.000
287	A	327	THR	0	-0.004	-0.019	6.169	-0.609	-0.609	0.000	0.000	0.000	0.000
288	A	328	ILE	0	-0.011	0.021	6.823	0.174	0.174	0.000	0.000	0.000	0.000
289	A	329	GLY	0	0.070	0.033	9.849	0.097	0.097	0.000	0.000	0.000	0.000
290	A	330	GLU	-1	-0.874	-0.954	13.354	-0.495	-0.495	0.000	0.000	0.000	0.000
291	A	331	ASN	0	-0.040	-0.025	16.645	-0.018	-0.018	0.000	0.000	0.000	0.000
292	A	332	LYS	1	0.845	0.921	13.389	0.905	0.905	0.000	0.000	0.000	0.000
293	A	333	THR	0	-0.012	-0.003	14.051	-0.049	-0.049	0.000	0.000	0.000	0.000
294	A	334	VAL	0	0.001	-0.003	10.590	-0.092	-0.092	0.000	0.000	0.000	0.000
295	A	335	VAL	0	-0.021	0.001	13.062	0.068	0.068	0.000	0.000	0.000	0.000
296	A	336	VAL	0	-0.019	-0.008	13.627	-0.058	-0.058	0.000	0.000	0.000	0.000
297	A	337	GLY	0	0.013	-0.001	14.431	-0.005	-0.005	0.000	0.000	0.000	0.000
298	A	338	ASP	-1	-0.844	-0.903	16.874	-0.215	-0.215	0.000	0.000	0.000	0.000
299	A	339	PRO	0	-0.044	-0.036	20.394	-0.005	-0.005	0.000	0.000	0.000	0.000
300	A	340	VAL	0	-0.007	0.017	21.861	0.016	0.016	0.000	0.000	0.000	0.000
301	A	341	ARG	1	0.930	0.947	24.170	0.101	0.101	0.000	0.000	0.000	0.000
302	A	342	PHE	0	-0.040	-0.010	26.262	0.002	0.002	0.000	0.000	0.000	0.000
303	A	343	ASN	0	0.057	0.011	30.331	0.005	0.005	0.000	0.000	0.000	0.000
304	A	344	ALA	0	0.051	0.011	33.369	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	345	ASP	-1	-0.877	-0.923	32.606	-0.039	-0.039	0.000	0.000	0.000	0.000
306	A	346	ASN	0	-0.060	-0.055	27.146	0.007	0.007	0.000	0.000	0.000	0.000
307	A	347	ILE	0	0.039	0.042	30.107	-0.006	-0.006	0.000	0.000	0.000	0.000
308	A	348	ASP	-1	-0.827	-0.907	32.138	-0.065	-0.065	0.000	0.000	0.000	0.000
309	A	349	LYS	1	0.805	0.903	27.905	0.055	0.055	0.000	0.000	0.000	0.000
310	A	350	TYR	0	-0.003	0.012	22.871	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	351	ASP	-1	-0.852	-0.900	28.742	-0.081	-0.081	0.000	0.000	0.000	0.000
312	A	352	PHE	0	0.050	0.026	25.712	-0.008	-0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:40:SER)