FMO DATABASE

FMODB ID: R9ZK8

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4139537.731392
FMO2-HF: Nuclear repulsion	4023886.440642
FMO2-HF: Total energy	-115651.29075
FMO2-MP2: Total energy	-115989.97546

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.
-8.361	-0.327	5.04	-5.728	-7.344	-0.033

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 : -0.045 / q_NPA : -0.025

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	-0.046	-0.017	3.834	-0.860	1.287	-0.015	-1.023	-1.109	0.000
4	A	43	TYR	0	0.027	0.013	4.987	-0.545	-0.490	-0.001	-0.006	-0.048	0.000
5	A	44	ASP	-1	-0.939	-0.973	8.684	0.484	0.484	0.000	0.000	0.000	0.000
6	A	45	VAL	0	-0.013	-0.005	11.504	-0.059	-0.059	0.000	0.000	0.000	0.000
7	A	46	SER	0	0.009	0.007	14.070	-0.033	-0.033	0.000	0.000	0.000	0.000
8	A	47	SER	0	-0.037	-0.019	16.484	-0.002	-0.002	0.000	0.000	0.000	0.000
9	A	48	GLN	0	-0.060	-0.026	15.625	0.012	0.012	0.000	0.000	0.000	0.000
10	A	49	SER	0	0.048	0.019	18.536	0.005	0.005	0.000	0.000	0.000	0.000
11	A	50	ILE	0	-0.031	-0.015	15.720	-0.022	-0.022	0.000	0.000	0.000	0.000
12	A	51	THR	0	-0.024	-0.040	19.526	0.017	0.017	0.000	0.000	0.000	0.000
13	A	52	PHE	0	-0.042	-0.014	17.316	-0.014	-0.014	0.000	0.000	0.000	0.000
14	A	53	ILE	0	0.000	-0.008	22.437	0.011	0.011	0.000	0.000	0.000	0.000
15	A	54	PRO	0	-0.009	-0.002	25.089	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	55	LYS	1	0.861	0.914	26.535	0.059	0.059	0.000	0.000	0.000	0.000
17	A	56	GLN	0	0.013	0.001	29.296	0.001	0.001	0.000	0.000	0.000	0.000
18	A	57	LEU	0	-0.039	-0.009	29.781	0.000	0.000	0.000	0.000	0.000	0.000
19	A	58	ASN	0	-0.047	-0.022	31.493	0.003	0.003	0.000	0.000	0.000	0.000
20	A	59	ASN	0	0.041	0.034	30.652	0.001	0.001	0.000	0.000	0.000	0.000
21	A	60	PRO	0	0.058	0.014	30.217	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	61	PHE	0	0.031	0.012	25.605	0.001	0.001	0.000	0.000	0.000	0.000
23	A	62	SER	0	0.036	0.005	26.301	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	63	ASP	-1	-0.858	-0.945	25.509	-0.030	-0.030	0.000	0.000	0.000	0.000
25	A	64	VAL	0	-0.036	-0.006	23.838	0.001	0.001	0.000	0.000	0.000	0.000
26	A	65	MET	0	-0.029	0.001	20.689	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	66	LEU	0	-0.010	-0.016	20.816	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	67	GLY	0	-0.046	-0.027	21.694	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	68	GLY	0	0.012	0.006	19.359	0.006	0.006	0.000	0.000	0.000	0.000
30	A	69	GLY	0	0.016	0.010	17.141	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	70	LYS	1	0.939	0.966	17.447	0.016	0.016	0.000	0.000	0.000	0.000
32	A	71	ASN	0	-0.027	-0.014	18.847	0.006	0.006	0.000	0.000	0.000	0.000
33	A	72	ALA	0	0.014	0.027	13.557	0.013	0.013	0.000	0.000	0.000	0.000
34	A	73	ALA	0	0.009	0.000	14.306	0.005	0.005	0.000	0.000	0.000	0.000
35	A	74	GLY	0	0.009	0.002	16.076	0.015	0.015	0.000	0.000	0.000	0.000
36	A	75	GLU	-1	-0.874	-0.895	13.373	0.028	0.028	0.000	0.000	0.000	0.000
37	A	76	ILE	0	-0.068	-0.022	10.473	0.033	0.033	0.000	0.000	0.000	0.000
38	A	77	GLY	0	-0.017	-0.004	12.449	0.056	0.056	0.000	0.000	0.000	0.000
39	A	78	PHE	0	-0.022	-0.016	13.923	0.004	0.004	0.000	0.000	0.000	0.000
40	A	79	ALA	0	-0.021	0.012	17.082	0.008	0.008	0.000	0.000	0.000	0.000
41	A	80	GLU	-1	-0.981	-0.991	20.447	-0.009	-0.009	0.000	0.000	0.000	0.000
42	A	81	VAL	0	0.007	-0.001	19.411	-0.013	-0.013	0.000	0.000	0.000	0.000
43	A	82	ASN	0	-0.028	-0.005	22.048	0.013	0.013	0.000	0.000	0.000	0.000
44	A	83	VAL	0	0.000	-0.017	23.727	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	84	VAL	0	-0.006	0.011	26.122	0.006	0.006	0.000	0.000	0.000	0.000
46	A	85	GLY	0	0.049	0.003	27.949	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	86	PRO	0	-0.034	0.009	30.488	0.004	0.004	0.000	0.000	0.000	0.000
48	A	87	LEU	0	0.016	-0.015	33.444	0.000	0.000	0.000	0.000	0.000	0.000
49	A	88	GLU	-1	-0.938	-0.962	36.191	-0.025	-0.025	0.000	0.000	0.000	0.000
50	A	89	ALA	0	0.022	0.019	33.514	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	90	SER	0	-0.024	-0.014	34.724	0.000	0.000	0.000	0.000	0.000	0.000
52	A	91	SER	0	0.080	0.046	34.028	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	92	SER	0	0.033	0.003	33.135	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	93	SER	0	-0.085	-0.055	33.854	0.000	0.000	0.000	0.000	0.000	0.000
55	A	94	GLN	0	0.029	-0.020	27.581	0.000	0.000	0.000	0.000	0.000	0.000
56	A	95	VAL	0	0.030	0.025	30.572	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	96	SER	0	-0.014	-0.007	31.953	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	97	PHE	0	0.019	0.015	29.767	0.002	0.002	0.000	0.000	0.000	0.000
59	A	98	ILE	0	0.020	0.023	26.358	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	99	ASN	0	0.010	-0.011	28.059	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	100	SER	0	-0.065	-0.046	30.740	0.003	0.003	0.000	0.000	0.000	0.000
62	A	101	GLU	-1	-0.798	-0.865	25.539	-0.049	-0.049	0.000	0.000	0.000	0.000
63	A	102	VAL	0	0.000	0.013	25.812	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	103	GLN	0	-0.094	-0.048	27.448	0.001	0.001	0.000	0.000	0.000	0.000
65	A	104	ALA	0	-0.040	-0.013	27.879	0.005	0.005	0.000	0.000	0.000	0.000
66	A	105	GLY	0	-0.019	0.007	25.868	0.005	0.005	0.000	0.000	0.000	0.000
67	A	106	THR	0	-0.030	-0.033	21.600	0.004	0.004	0.000	0.000	0.000	0.000
68	A	107	ASN	0	0.019	0.035	18.114	0.003	0.003	0.000	0.000	0.000	0.000
69	A	108	VAL	0	0.004	0.008	14.925	-0.033	-0.033	0.000	0.000	0.000	0.000
70	A	109	LEU	0	0.009	-0.004	18.007	0.025	0.025	0.000	0.000	0.000	0.000
71	A	110	VAL	0	0.005	0.005	16.939	-0.020	-0.020	0.000	0.000	0.000	0.000
72	A	111	ILE	0	-0.013	-0.007	19.579	0.019	0.019	0.000	0.000	0.000	0.000
73	A	112	ALA	0	0.001	0.015	22.185	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	113	ALA	0	-0.012	0.000	24.362	0.008	0.008	0.000	0.000	0.000	0.000
75	A	114	ASN	0	-0.023	-0.031	26.775	0.004	0.004	0.000	0.000	0.000	0.000
76	A	115	ASP	-1	-0.896	-0.946	30.322	-0.056	-0.056	0.000	0.000	0.000	0.000
77	A	116	PRO	0	-0.015	-0.003	27.846	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	117	ASP	-1	-0.843	-0.937	28.265	-0.081	-0.081	0.000	0.000	0.000	0.000
79	A	118	ALA	0	-0.086	-0.050	31.000	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	119	VAL	0	-0.007	-0.012	27.114	0.001	0.001	0.000	0.000	0.000	0.000
81	A	120	CYS	0	-0.051	0.001	23.369	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	121	PRO	0	0.032	0.001	27.544	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	122	ALA	0	-0.001	0.004	29.253	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	123	LEU	0	0.010	0.003	23.534	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	124	GLN	0	-0.059	-0.043	23.999	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	125	ASP	-1	-0.844	-0.914	25.514	-0.081	-0.081	0.000	0.000	0.000	0.000
87	A	126	ALA	0	0.022	0.011	23.648	0.003	0.003	0.000	0.000	0.000	0.000
88	A	127	ARG	1	0.851	0.920	18.174	0.207	0.207	0.000	0.000	0.000	0.000
89	A	128	LYS	1	0.721	0.864	21.813	0.072	0.072	0.000	0.000	0.000	0.000
90	A	129	ALA	0	-0.042	-0.018	24.563	0.006	0.006	0.000	0.000	0.000	0.000
91	A	130	GLY	0	-0.025	-0.004	20.780	0.009	0.009	0.000	0.000	0.000	0.000
92	A	131	THR	0	-0.054	-0.021	19.518	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	132	LYS	1	0.832	0.912	13.624	0.310	0.310	0.000	0.000	0.000	0.000
94	A	133	VAL	0	-0.006	-0.001	17.262	0.018	0.018	0.000	0.000	0.000	0.000
95	A	134	VAL	0	-0.016	-0.010	14.239	-0.029	-0.029	0.000	0.000	0.000	0.000
96	A	135	THR	0	0.007	-0.007	17.295	0.020	0.020	0.000	0.000	0.000	0.000
97	A	136	PHE	0	0.019	-0.009	17.998	-0.011	-0.011	0.000	0.000	0.000	0.000
98	A	137	ASP	-1	-0.799	-0.893	19.728	-0.052	-0.052	0.000	0.000	0.000	0.000
99	A	138	SER	0	-0.071	-0.026	22.490	0.006	0.006	0.000	0.000	0.000	0.000
100	A	139	ASP	-1	-0.725	-0.816	21.621	-0.142	-0.142	0.000	0.000	0.000	0.000
101	A	140	SER	0	-0.018	-0.010	23.316	0.008	0.008	0.000	0.000	0.000	0.000
102	A	141	ALA	0	0.042	0.021	24.739	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	142	ALA	0	0.008	-0.025	22.113	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	143	ASP	-1	-0.888	-0.941	21.390	-0.134	-0.134	0.000	0.000	0.000	0.000
105	A	145	ARG	1	0.769	0.878	18.503	0.166	0.166	0.000	0.000	0.000	0.000
106	A	146	ASP	-1	-0.830	-0.895	14.770	-0.266	-0.266	0.000	0.000	0.000	0.000
107	A	147	LEU	0	0.001	-0.012	10.761	-0.050	-0.050	0.000	0.000	0.000	0.000
108	A	148	PHE	0	0.024	0.033	15.099	0.026	0.026	0.000	0.000	0.000	0.000
109	A	149	ILE	0	-0.036	-0.023	12.825	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	150	ASN	0	0.032	0.005	16.257	0.016	0.016	0.000	0.000	0.000	0.000
111	A	151	GLN	0	0.023	0.002	17.573	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	152	VAL	0	-0.002	-0.005	19.087	0.008	0.008	0.000	0.000	0.000	0.000
113	A	153	GLU	-1	-0.788	-0.887	20.226	-0.066	-0.066	0.000	0.000	0.000	0.000
114	A	154	SER	0	-0.024	-0.024	21.866	0.007	0.007	0.000	0.000	0.000	0.000
115	A	155	LYS	1	0.884	0.917	25.250	0.043	0.043	0.000	0.000	0.000	0.000
116	A	156	GLN	0	-0.009	-0.020	21.552	0.002	0.002	0.000	0.000	0.000	0.000
117	A	157	VAL	0	0.004	0.020	24.891	0.005	0.005	0.000	0.000	0.000	0.000
118	A	158	ALA	0	-0.023	-0.015	27.065	0.003	0.003	0.000	0.000	0.000	0.000
119	A	159	ILE	0	0.028	0.022	26.388	0.002	0.002	0.000	0.000	0.000	0.000
120	A	160	THR	0	-0.007	-0.012	26.253	0.003	0.003	0.000	0.000	0.000	0.000
121	A	161	MET	0	-0.035	-0.024	28.679	0.002	0.002	0.000	0.000	0.000	0.000
122	A	162	LEU	0	0.002	0.008	32.102	0.002	0.002	0.000	0.000	0.000	0.000
123	A	163	ASP	-1	-0.820	-0.885	30.416	-0.013	-0.013	0.000	0.000	0.000	0.000
124	A	164	MET	0	-0.035	0.007	31.035	0.002	0.002	0.000	0.000	0.000	0.000
125	A	165	VAL	0	-0.006	0.004	33.985	0.001	0.001	0.000	0.000	0.000	0.000
126	A	166	SER	0	-0.002	-0.002	36.111	0.001	0.001	0.000	0.000	0.000	0.000
127	A	167	ASP	-1	-0.962	-0.968	35.084	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	168	GLN	0	-0.031	-0.020	36.284	0.001	0.001	0.000	0.000	0.000	0.000
129	A	169	ILE	0	-0.099	-0.049	39.591	0.001	0.001	0.000	0.000	0.000	0.000
130	A	170	GLY	0	0.007	0.017	40.985	0.000	0.000	0.000	0.000	0.000	0.000
131	A	171	GLY	0	-0.042	-0.018	40.222	0.000	0.000	0.000	0.000	0.000	0.000
132	A	172	SER	0	-0.072	-0.049	41.278	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	173	GLY	0	0.041	0.021	43.934	0.001	0.001	0.000	0.000	0.000	0.000
134	A	174	LYS	1	0.868	0.943	44.846	0.011	0.011	0.000	0.000	0.000	0.000
135	A	175	VAL	0	0.009	-0.002	40.273	0.001	0.001	0.000	0.000	0.000	0.000
136	A	176	ALA	0	-0.016	0.005	43.537	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	177	ILE	0	-0.002	-0.008	38.387	0.000	0.000	0.000	0.000	0.000	0.000
138	A	178	LEU	0	-0.009	0.013	40.599	0.000	0.000	0.000	0.000	0.000	0.000
139	A	179	SER	0	0.026	0.008	38.282	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	180	ALA	0	0.077	0.040	37.145	0.001	0.001	0.000	0.000	0.000	0.000
141	A	181	THR	0	0.034	0.017	39.095	0.001	0.001	0.000	0.000	0.000	0.000
142	A	182	ALA	0	0.015	-0.003	39.850	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	183	ASN	0	-0.050	-0.017	40.016	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	184	ALA	0	0.020	0.033	35.790	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	185	ALA	0	0.029	0.006	32.529	0.000	0.000	0.000	0.000	0.000	0.000
146	A	186	ASN	0	0.007	0.001	28.544	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	187	GLN	0	0.043	0.007	31.319	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	188	ASN	0	-0.037	-0.035	34.028	0.003	0.003	0.000	0.000	0.000	0.000
149	A	189	ALA	0	-0.015	0.008	30.391	0.000	0.000	0.000	0.000	0.000	0.000
150	A	190	TRP	0	0.013	-0.003	27.326	0.002	0.002	0.000	0.000	0.000	0.000
151	A	191	ILE	0	0.018	0.002	31.746	0.002	0.002	0.000	0.000	0.000	0.000
152	A	192	LYS	1	0.848	0.921	34.090	0.038	0.038	0.000	0.000	0.000	0.000
153	A	193	PHE	0	0.021	-0.004	27.745	0.001	0.001	0.000	0.000	0.000	0.000
154	A	194	MET	0	-0.024	-0.008	32.454	0.001	0.001	0.000	0.000	0.000	0.000
155	A	195	GLU	-1	-0.809	-0.896	34.506	-0.026	-0.026	0.000	0.000	0.000	0.000
156	A	196	ASP	-1	-0.830	-0.890	34.021	-0.036	-0.036	0.000	0.000	0.000	0.000
157	A	197	GLU	-1	-0.853	-0.896	30.858	-0.030	-0.030	0.000	0.000	0.000	0.000
158	A	198	ILE	0	-0.016	-0.001	34.651	0.001	0.001	0.000	0.000	0.000	0.000
159	A	199	ALA	0	-0.023	-0.005	38.211	0.001	0.001	0.000	0.000	0.000	0.000
160	A	200	SER	0	-0.072	-0.061	34.920	0.000	0.000	0.000	0.000	0.000	0.000
161	A	201	ASN	0	-0.017	-0.019	31.865	0.003	0.003	0.000	0.000	0.000	0.000
162	A	202	ASP	-1	-0.842	-0.925	35.593	-0.019	-0.019	0.000	0.000	0.000	0.000
163	A	203	LYS	1	0.782	0.901	30.976	0.015	0.015	0.000	0.000	0.000	0.000
164	A	204	TYR	0	-0.033	-0.060	31.158	0.001	0.001	0.000	0.000	0.000	0.000
165	A	205	LYS	1	0.854	0.931	37.685	0.021	0.021	0.000	0.000	0.000	0.000
166	A	206	GLY	0	-0.027	0.004	40.989	0.000	0.000	0.000	0.000	0.000	0.000
167	A	207	ILE	0	-0.034	-0.023	37.530	0.001	0.001	0.000	0.000	0.000	0.000
168	A	208	GLU	-1	-0.880	-0.937	41.726	-0.016	-0.016	0.000	0.000	0.000	0.000
169	A	209	ILE	0	-0.009	-0.009	39.783	0.001	0.001	0.000	0.000	0.000	0.000
170	A	210	VAL	0	-0.007	-0.003	43.851	0.000	0.000	0.000	0.000	0.000	0.000
171	A	211	ALA	0	-0.065	-0.049	45.605	0.000	0.000	0.000	0.000	0.000	0.000
172	A	212	LYS	1	0.831	0.899	40.494	0.026	0.026	0.000	0.000	0.000	0.000
173	A	213	VAL	0	-0.012	0.014	44.143	0.000	0.000	0.000	0.000	0.000	0.000
174	A	214	TYR	0	-0.036	-0.021	40.327	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	215	GLY	0	0.073	0.029	42.534	0.001	0.001	0.000	0.000	0.000	0.000
176	A	216	ASP	-1	-0.913	-0.990	42.031	-0.023	-0.023	0.000	0.000	0.000	0.000
177	A	217	ASP	-1	-0.869	-0.913	36.844	-0.029	-0.029	0.000	0.000	0.000	0.000
178	A	218	ASP	-1	-0.814	-0.894	40.176	-0.018	-0.018	0.000	0.000	0.000	0.000
179	A	219	ASP	-1	-0.779	-0.840	43.304	-0.014	-0.014	0.000	0.000	0.000	0.000
180	A	220	THR	0	-0.010	-0.016	44.379	0.001	0.001	0.000	0.000	0.000	0.000
181	A	221	LYS	1	0.809	0.902	46.117	0.020	0.020	0.000	0.000	0.000	0.000
182	A	222	SER	0	0.031	-0.018	42.928	0.000	0.000	0.000	0.000	0.000	0.000
183	A	223	PHE	0	-0.034	-0.006	45.102	0.001	0.001	0.000	0.000	0.000	0.000
184	A	224	GLN	0	-0.025	-0.017	47.611	0.000	0.000	0.000	0.000	0.000	0.000
185	A	225	GLU	-1	-0.843	-0.905	46.353	-0.017	-0.017	0.000	0.000	0.000	0.000
186	A	226	ALA	0	0.001	0.000	45.838	0.000	0.000	0.000	0.000	0.000	0.000
187	A	227	GLN	0	-0.037	-0.017	47.670	0.000	0.000	0.000	0.000	0.000	0.000
188	A	228	GLY	0	0.013	0.004	51.408	0.001	0.001	0.000	0.000	0.000	0.000
189	A	229	LEU	0	-0.024	-0.011	45.402	0.000	0.000	0.000	0.000	0.000	0.000
190	A	230	LEU	0	-0.005	-0.007	48.203	0.000	0.000	0.000	0.000	0.000	0.000
191	A	231	GLN	0	-0.061	-0.019	51.745	0.000	0.000	0.000	0.000	0.000	0.000
192	A	232	ALA	0	-0.024	-0.006	52.641	0.000	0.000	0.000	0.000	0.000	0.000
193	A	233	HIS	1	0.859	0.926	49.962	0.014	0.014	0.000	0.000	0.000	0.000
194	A	234	PRO	0	0.056	0.036	51.463	0.000	0.000	0.000	0.000	0.000	0.000
195	A	235	ASP	-1	-0.925	-0.956	52.678	-0.011	-0.011	0.000	0.000	0.000	0.000
196	A	236	LEU	0	-0.037	-0.014	45.992	0.000	0.000	0.000	0.000	0.000	0.000
197	A	237	ASN	0	0.021	0.016	45.417	0.000	0.000	0.000	0.000	0.000	0.000
198	A	238	ALA	0	0.011	-0.005	41.336	0.001	0.001	0.000	0.000	0.000	0.000
199	A	239	ILE	0	0.000	0.003	41.336	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	240	VAL	0	0.021	0.009	35.910	0.000	0.000	0.000	0.000	0.000	0.000
201	A	241	SER	0	-0.008	-0.027	37.376	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	242	PRO	0	0.005	0.006	33.560	0.000	0.000	0.000	0.000	0.000	0.000
203	A	243	THR	0	-0.011	-0.047	34.009	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	244	THR	0	0.056	0.030	32.161	0.001	0.001	0.000	0.000	0.000	0.000
205	A	245	VAL	0	0.000	0.015	35.155	0.002	0.002	0.000	0.000	0.000	0.000
206	A	246	GLY	0	0.032	0.010	38.514	0.002	0.002	0.000	0.000	0.000	0.000
207	A	247	ILE	0	-0.011	-0.004	35.580	0.002	0.002	0.000	0.000	0.000	0.000
208	A	248	ALA	0	0.052	0.026	38.873	0.002	0.002	0.000	0.000	0.000	0.000
209	A	249	ALA	0	-0.007	0.003	40.404	0.001	0.001	0.000	0.000	0.000	0.000
210	A	250	THR	0	-0.020	-0.035	42.188	0.001	0.001	0.000	0.000	0.000	0.000
211	A	251	ALA	0	0.021	0.012	41.219	0.001	0.001	0.000	0.000	0.000	0.000
212	A	252	ARG	1	0.816	0.885	43.369	0.013	0.013	0.000	0.000	0.000	0.000
213	A	253	TYR	0	-0.002	0.016	46.105	0.001	0.001	0.000	0.000	0.000	0.000
214	A	254	LEU	0	0.012	-0.003	44.222	0.001	0.001	0.000	0.000	0.000	0.000
215	A	255	SER	0	-0.036	-0.035	46.298	0.001	0.001	0.000	0.000	0.000	0.000
216	A	256	THR	0	-0.083	-0.053	48.174	0.001	0.001	0.000	0.000	0.000	0.000
217	A	257	SER	0	-0.026	0.013	50.571	0.000	0.000	0.000	0.000	0.000	0.000
218	A	258	ASP	-1	-0.883	-0.954	52.382	-0.006	-0.006	0.000	0.000	0.000	0.000
219	A	259	TYR	0	-0.020	-0.025	49.721	0.001	0.001	0.000	0.000	0.000	0.000
220	A	260	LYS	1	0.853	0.938	47.568	0.004	0.004	0.000	0.000	0.000	0.000
221	A	261	GLY	0	-0.008	-0.003	46.017	0.001	0.001	0.000	0.000	0.000	0.000
222	A	262	LYS	1	0.789	0.889	46.692	0.006	0.006	0.000	0.000	0.000	0.000
223	A	263	VAL	0	0.003	0.012	45.461	0.000	0.000	0.000	0.000	0.000	0.000
224	A	264	PHE	0	0.026	0.013	40.991	0.000	0.000	0.000	0.000	0.000	0.000
225	A	265	LEU	0	-0.013	0.005	39.567	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	266	THR	0	-0.009	-0.031	35.005	0.000	0.000	0.000	0.000	0.000	0.000
227	A	267	GLY	0	0.024	0.005	34.199	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	268	LEU	0	-0.028	-0.015	28.980	0.001	0.001	0.000	0.000	0.000	0.000
229	A	269	GLY	0	0.038	0.014	31.799	0.000	0.000	0.000	0.000	0.000	0.000
230	A	270	LEU	0	-0.004	-0.001	30.805	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	271	PRO	0	0.012	0.001	29.502	0.001	0.001	0.000	0.000	0.000	0.000
232	A	272	ASN	0	-0.036	-0.039	32.780	0.001	0.001	0.000	0.000	0.000	0.000
233	A	273	GLU	-1	-0.918	-0.956	35.315	-0.016	-0.016	0.000	0.000	0.000	0.000
234	A	274	MET	0	-0.009	0.005	35.046	0.001	0.001	0.000	0.000	0.000	0.000
235	A	275	ARG	1	0.833	0.920	33.010	0.005	0.005	0.000	0.000	0.000	0.000
236	A	276	SER	0	0.005	-0.005	37.671	0.001	0.001	0.000	0.000	0.000	0.000
237	A	277	PHE	0	0.040	0.008	40.288	0.001	0.001	0.000	0.000	0.000	0.000
238	A	278	VAL	0	0.000	0.005	35.861	0.000	0.000	0.000	0.000	0.000	0.000
239	A	279	LYS	1	0.786	0.893	36.847	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	280	ASP	-1	-0.846	-0.883	41.403	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	281	GLY	0	0.023	0.016	42.782	0.000	0.000	0.000	0.000	0.000	0.000
242	A	282	THR	0	-0.110	-0.061	43.144	0.000	0.000	0.000	0.000	0.000	0.000
243	A	283	VAL	0	-0.018	-0.006	37.103	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	284	LYS	1	0.864	0.946	38.341	0.006	0.006	0.000	0.000	0.000	0.000
245	A	285	GLU	-1	-0.799	-0.913	31.768	-0.005	-0.005	0.000	0.000	0.000	0.000
246	A	286	PHE	0	-0.022	0.016	31.197	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	287	ALA	0	0.026	0.011	27.822	0.002	0.002	0.000	0.000	0.000	0.000
248	A	288	LEU	0	-0.004	-0.008	26.979	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	289	TRP	0	0.041	0.009	22.118	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	290	ASP	-1	-0.790	-0.888	20.696	-0.016	-0.016	0.000	0.000	0.000	0.000
251	A	291	PRO	0	0.004	-0.006	20.661	-0.005	-0.005	0.000	0.000	0.000	0.000
252	A	292	ALA	0	0.031	0.021	20.504	-0.008	-0.008	0.000	0.000	0.000	0.000
253	A	293	GLN	0	-0.050	-0.044	16.517	-0.006	-0.006	0.000	0.000	0.000	0.000
254	A	294	LEU	0	-0.015	0.003	15.547	-0.010	-0.010	0.000	0.000	0.000	0.000
255	A	295	GLY	0	0.016	0.002	16.230	-0.019	-0.019	0.000	0.000	0.000	0.000
256	A	296	TYR	0	-0.106	-0.070	11.762	-0.019	-0.019	0.000	0.000	0.000	0.000
257	A	297	VAL	0	0.024	-0.003	10.668	-0.026	-0.026	0.000	0.000	0.000	0.000
258	A	298	ALA	0	0.003	0.006	11.343	-0.064	-0.064	0.000	0.000	0.000	0.000
259	A	299	ALA	0	0.021	0.015	13.425	-0.039	-0.039	0.000	0.000	0.000	0.000
260	A	300	TYR	0	-0.018	-0.032	7.876	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	301	ALA	0	-0.037	-0.013	8.703	-0.178	-0.178	0.000	0.000	0.000	0.000
262	A	302	GLY	0	0.019	-0.002	10.058	-0.106	-0.106	0.000	0.000	0.000	0.000
263	A	303	ALA	0	0.014	0.007	10.060	0.000	0.000	0.000	0.000	0.000	0.000
264	A	304	ALA	0	-0.010	0.009	6.217	-0.026	-0.026	0.000	0.000	0.000	0.000
265	A	305	LEU	0	-0.011	-0.009	7.962	-0.083	-0.083	0.000	0.000	0.000	0.000
266	A	306	ASP	-1	-0.867	-0.928	10.599	-0.107	-0.107	0.000	0.000	0.000	0.000
267	A	307	SER	0	-0.007	0.006	8.059	-0.006	-0.006	0.000	0.000	0.000	0.000
268	A	308	GLY	0	-0.025	-0.004	9.384	0.164	0.164	0.000	0.000	0.000	0.000
269	A	309	ALA	0	-0.092	-0.032	3.955	-0.163	0.055	0.000	-0.087	-0.131	0.000
270	A	310	ILE	0	-0.035	-0.012	4.434	-1.320	-1.235	-0.001	-0.024	-0.059	0.000
271	A	311	LYS	1	0.816	0.885	6.861	1.087	1.087	0.000	0.000	0.000	0.000
272	A	312	GLY	0	0.002	-0.001	9.494	0.156	0.156	0.000	0.000	0.000	0.000
273	A	313	GLU	-1	-0.895	-0.932	10.295	-0.422	-0.422	0.000	0.000	0.000	0.000
274	A	314	VAL	0	-0.024	-0.022	10.475	-0.023	-0.023	0.000	0.000	0.000	0.000
275	A	315	GLY	0	-0.018	-0.010	10.545	-0.027	-0.027	0.000	0.000	0.000	0.000
276	A	316	GLU	-1	-0.785	-0.868	6.183	-1.211	-1.211	0.000	0.000	0.000	0.000
277	A	317	LYS	1	0.850	0.909	4.142	-1.243	-0.927	0.005	-0.102	-0.219	0.000
278	A	318	PHE	0	0.055	0.030	2.825	-0.534	0.358	1.252	-0.708	-1.436	-0.004
279	A	319	THR	0	-0.009	-0.031	2.207	-2.201	-0.340	2.289	-1.910	-2.240	-0.009
280	A	320	ALA	0	-0.015	-0.007	4.055	-0.134	-0.121	0.002	-0.041	0.027	0.000
281	A	321	GLY	0	0.076	0.034	7.638	0.079	0.079	0.000	0.000	0.000	0.000
282	A	322	ASN	0	-0.050	-0.040	9.209	0.040	0.040	0.000	0.000	0.000	0.000
283	A	323	LEU	0	-0.031	0.003	11.047	0.013	0.013	0.000	0.000	0.000	0.000
284	A	324	GLY	0	0.010	0.026	8.227	0.021	0.021	0.000	0.000	0.000	0.000
285	A	325	GLU	-1	-0.846	-0.914	2.482	-1.171	1.276	1.509	-1.827	-2.129	-0.020
286	A	326	ARG	1	0.806	0.899	6.099	-0.224	-0.224	0.000	0.000	0.000	0.000
287	A	327	THR	0	-0.015	-0.018	6.998	0.346	0.346	0.000	0.000	0.000	0.000
288	A	328	ILE	0	-0.025	0.017	8.037	-0.046	-0.046	0.000	0.000	0.000	0.000
289	A	329	GLY	0	0.062	0.031	10.853	-0.017	-0.017	0.000	0.000	0.000	0.000
290	A	330	GLU	-1	-0.895	-0.961	14.278	-0.152	-0.152	0.000	0.000	0.000	0.000
291	A	331	ASN	0	-0.028	-0.031	17.463	0.001	0.001	0.000	0.000	0.000	0.000
292	A	332	LYS	1	0.839	0.910	14.310	0.353	0.353	0.000	0.000	0.000	0.000
293	A	333	THR	0	0.006	0.018	15.437	-0.006	-0.006	0.000	0.000	0.000	0.000
294	A	334	VAL	0	-0.003	-0.002	10.944	0.008	0.008	0.000	0.000	0.000	0.000
295	A	335	VAL	0	-0.008	0.005	13.767	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	336	VAL	0	-0.011	-0.006	13.922	0.018	0.018	0.000	0.000	0.000	0.000
297	A	337	GLY	0	-0.001	-0.004	14.684	0.018	0.018	0.000	0.000	0.000	0.000
298	A	338	ASP	-1	-0.854	-0.907	17.070	-0.019	-0.019	0.000	0.000	0.000	0.000
299	A	339	PRO	0	-0.028	-0.025	20.617	0.000	0.000	0.000	0.000	0.000	0.000
300	A	340	VAL	0	-0.019	0.008	22.176	0.004	0.004	0.000	0.000	0.000	0.000
301	A	341	ARG	1	0.925	0.955	24.454	0.007	0.007	0.000	0.000	0.000	0.000
302	A	342	PHE	0	-0.056	-0.022	26.299	0.003	0.003	0.000	0.000	0.000	0.000
303	A	343	ASN	0	0.078	0.015	30.348	0.000	0.000	0.000	0.000	0.000	0.000
304	A	344	ALA	0	0.033	-0.003	33.267	0.000	0.000	0.000	0.000	0.000	0.000
305	A	345	ASP	-1	-0.877	-0.925	32.274	0.005	0.005	0.000	0.000	0.000	0.000
306	A	346	ASN	0	-0.050	-0.045	27.287	0.002	0.002	0.000	0.000	0.000	0.000
307	A	347	ILE	0	0.044	0.045	30.041	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	348	ASP	-1	-0.847	-0.931	32.302	0.000	0.000	0.000	0.000	0.000	0.000
309	A	349	LYS	1	0.818	0.911	27.963	-0.009	-0.009	0.000	0.000	0.000	0.000
310	A	350	TYR	0	-0.016	0.006	23.265	0.001	0.001	0.000	0.000	0.000	0.000
311	A	351	ASP	-1	-0.882	-0.929	28.721	-0.006	-0.006	0.000	0.000	0.000	0.000
312	A	352	PHE	0	0.052	0.026	25.627	-0.001	-0.001	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

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