FMO DATABASE

FMODB ID: K2973

Calculation Name: 4F3L-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4F3L

Chain ID: A

ChEMBL ID:

UniProt ID: Q9WTL8

Base Structure: X-ray

Registration Date: 2023-09-26

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	319
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4487244.124717
FMO2-HF: Nuclear repulsion	4355535.354486
FMO2-HF: Total energy	-131708.770232
FMO2-MP2: Total energy	-132090.335755

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:42:SER)

Summations of interaction energy for fragment #1(A:42: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.
-15.265	-11.475	0.147	-1.58	-2.358	0.006

Interaction energy analysis for fragmet #1(A:42:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.024 / q_NPA : 0.006

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	44	LYS	1	0.956	0.970	3.470	-5.727	-3.357	0.009	-1.196	-1.183	0.005
4	A	45	LYS	1	0.974	1.004	3.045	-5.363	-4.493	0.136	-0.215	-0.792	0.000
5	A	46	ARG	1	0.984	0.985	4.014	-2.917	-2.367	0.002	-0.169	-0.383	0.001
6	A	47	ARG	1	0.963	0.992	6.238	-1.427	-1.427	0.000	0.000	0.000	0.000
7	A	48	ASP	-1	-0.858	-0.944	7.719	1.658	1.658	0.000	0.000	0.000	0.000
8	A	49	GLN	0	-0.003	-0.012	7.957	-0.109	-0.109	0.000	0.000	0.000	0.000
9	A	50	PHE	0	0.012	0.015	10.006	-0.200	-0.200	0.000	0.000	0.000	0.000
10	A	51	ASN	0	0.008	-0.018	11.930	-0.226	-0.226	0.000	0.000	0.000	0.000
11	A	52	VAL	0	-0.006	0.006	12.717	-0.097	-0.097	0.000	0.000	0.000	0.000
12	A	53	LEU	0	0.053	0.029	13.506	-0.072	-0.072	0.000	0.000	0.000	0.000
13	A	54	ILE	0	-0.037	-0.002	16.089	-0.072	-0.072	0.000	0.000	0.000	0.000
14	A	55	LYS	1	0.950	0.963	17.711	-0.492	-0.492	0.000	0.000	0.000	0.000
15	A	56	GLU	-1	-0.903	-0.939	18.950	0.365	0.365	0.000	0.000	0.000	0.000
16	A	57	LEU	0	0.018	0.032	20.331	-0.038	-0.038	0.000	0.000	0.000	0.000
17	A	58	GLY	0	0.014	-0.012	22.076	-0.030	-0.030	0.000	0.000	0.000	0.000
18	A	59	SER	0	-0.166	-0.105	23.552	-0.026	-0.026	0.000	0.000	0.000	0.000
19	A	60	MET	0	0.042	0.021	23.859	-0.022	-0.022	0.000	0.000	0.000	0.000
20	A	61	LEU	0	-0.091	-0.027	25.973	-0.020	-0.020	0.000	0.000	0.000	0.000
21	A	62	PRO	0	0.043	0.055	28.898	0.000	0.000	0.000	0.000	0.000	0.000
22	A	63	GLY	0	0.001	-0.034	32.304	0.001	0.001	0.000	0.000	0.000	0.000
23	A	64	ASN	0	-0.020	0.010	33.353	0.013	0.013	0.000	0.000	0.000	0.000
24	A	65	ALA	0	0.023	0.005	31.764	0.008	0.008	0.000	0.000	0.000	0.000
25	A	66	ARG	1	1.019	1.014	25.576	-0.241	-0.241	0.000	0.000	0.000	0.000
26	A	67	LYS	1	0.925	0.956	26.453	-0.166	-0.166	0.000	0.000	0.000	0.000
27	A	68	MET	0	0.027	0.000	22.040	0.022	0.022	0.000	0.000	0.000	0.000
28	A	69	ASP	-1	-0.887	-0.929	21.192	0.296	0.296	0.000	0.000	0.000	0.000
29	A	70	LYS	1	0.991	0.979	13.751	-0.638	-0.638	0.000	0.000	0.000	0.000
30	A	71	SER	0	0.022	0.021	20.033	-0.015	-0.015	0.000	0.000	0.000	0.000
31	A	72	THR	0	-0.007	-0.008	22.442	-0.023	-0.023	0.000	0.000	0.000	0.000
32	A	73	VAL	0	-0.004	-0.004	21.989	-0.018	-0.018	0.000	0.000	0.000	0.000
33	A	74	LEU	0	0.004	0.005	18.851	-0.010	-0.010	0.000	0.000	0.000	0.000
34	A	75	GLN	0	-0.035	-0.004	23.291	-0.017	-0.017	0.000	0.000	0.000	0.000
35	A	76	LYS	1	0.939	0.970	26.706	-0.177	-0.177	0.000	0.000	0.000	0.000
36	A	77	SER	0	0.008	-0.010	24.728	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	78	ILE	0	-0.032	-0.011	24.348	-0.011	-0.011	0.000	0.000	0.000	0.000
38	A	79	ASP	-1	-0.897	-0.954	27.654	0.113	0.113	0.000	0.000	0.000	0.000
39	A	80	PHE	0	-0.014	-0.002	29.716	-0.009	-0.009	0.000	0.000	0.000	0.000
40	A	81	LEU	0	0.027	0.004	26.118	-0.009	-0.009	0.000	0.000	0.000	0.000
41	A	82	ARG	1	0.914	0.961	30.243	-0.101	-0.101	0.000	0.000	0.000	0.000
42	A	83	LYS	1	1.016	1.002	32.860	-0.099	-0.099	0.000	0.000	0.000	0.000
43	A	84	HIS	0	0.027	0.037	33.441	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	85	LYS	1	0.913	0.948	30.726	-0.092	-0.092	0.000	0.000	0.000	0.000
45	A	86	GLU	-1	-0.921	-0.954	35.825	0.070	0.070	0.000	0.000	0.000	0.000
46	A	87	THR	0	-0.008	-0.016	38.534	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	88	THR	0	-0.043	-0.024	37.833	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	89	ALA	0	-0.028	-0.020	39.819	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	90	GLN	0	-0.079	-0.042	41.548	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	91	SER	0	-0.021	0.006	43.571	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	92	ASP	-1	-0.874	-0.941	45.330	0.051	0.051	0.000	0.000	0.000	0.000
52	A	93	ALA	0	0.023	0.018	47.273	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	94	SER	0	0.007	-0.013	46.604	0.002	0.002	0.000	0.000	0.000	0.000
54	A	95	GLU	-1	-0.861	-0.948	46.682	0.047	0.047	0.000	0.000	0.000	0.000
55	A	96	ILE	0	-0.051	-0.024	41.530	0.002	0.002	0.000	0.000	0.000	0.000
56	A	97	ARG	1	0.842	0.938	41.805	-0.048	-0.048	0.000	0.000	0.000	0.000
57	A	98	GLN	0	-0.086	-0.027	42.669	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	99	ASP	-1	-0.933	-0.961	41.231	0.049	0.049	0.000	0.000	0.000	0.000
59	A	100	TRP	0	0.005	0.006	42.322	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	101	LYS	1	0.869	0.950	35.887	-0.075	-0.075	0.000	0.000	0.000	0.000
61	A	102	PRO	0	0.025	0.028	39.568	0.001	0.001	0.000	0.000	0.000	0.000
62	A	103	THR	0	-0.017	-0.032	33.798	0.006	0.006	0.000	0.000	0.000	0.000
63	A	104	PHE	0	-0.026	-0.022	35.173	0.005	0.005	0.000	0.000	0.000	0.000
64	A	105	LEU	0	0.028	0.040	36.619	0.000	0.000	0.000	0.000	0.000	0.000
65	A	106	SER	0	0.017	0.006	35.357	0.005	0.005	0.000	0.000	0.000	0.000
66	A	107	ASN	0	0.014	-0.030	33.721	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	108	GLU	-1	-0.922	-0.947	36.893	0.088	0.088	0.000	0.000	0.000	0.000
68	A	109	GLU	-1	-0.798	-0.909	38.674	0.063	0.063	0.000	0.000	0.000	0.000
69	A	110	PHE	0	-0.026	-0.025	40.213	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	111	THR	0	-0.037	-0.024	40.434	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	112	GLN	0	0.017	0.020	42.936	0.000	0.000	0.000	0.000	0.000	0.000
72	A	113	LEU	0	0.011	0.010	44.745	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	114	MET	0	-0.045	-0.025	45.769	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	115	LEU	0	-0.023	-0.017	45.983	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	116	GLU	-1	-0.910	-0.948	48.788	0.047	0.047	0.000	0.000	0.000	0.000
76	A	117	ALA	0	-0.032	-0.014	50.570	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	118	LEU	0	-0.105	-0.052	49.535	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	119	ASP	-1	-0.777	-0.887	53.031	0.041	0.041	0.000	0.000	0.000	0.000
79	A	120	GLY	0	0.007	-0.014	51.658	0.000	0.000	0.000	0.000	0.000	0.000
80	A	121	PHE	0	-0.002	-0.005	49.231	0.001	0.001	0.000	0.000	0.000	0.000
81	A	122	PHE	0	-0.003	-0.012	43.216	0.000	0.000	0.000	0.000	0.000	0.000
82	A	123	LEU	0	0.034	0.021	47.454	0.000	0.000	0.000	0.000	0.000	0.000
83	A	124	ALA	0	-0.035	-0.017	45.113	0.001	0.001	0.000	0.000	0.000	0.000
84	A	125	ILE	0	0.066	0.043	47.160	0.000	0.000	0.000	0.000	0.000	0.000
85	A	126	MET	0	-0.036	-0.011	44.689	0.001	0.001	0.000	0.000	0.000	0.000
86	A	127	THR	0	-0.028	-0.015	49.354	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	128	ASP	-1	-0.929	-0.962	51.499	0.064	0.064	0.000	0.000	0.000	0.000
88	A	129	GLY	0	0.031	0.023	52.703	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	130	SER	0	-0.077	-0.045	50.792	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	131	ILE	0	-0.015	-0.005	49.533	0.003	0.003	0.000	0.000	0.000	0.000
91	A	132	ILE	0	-0.043	-0.044	44.195	0.002	0.002	0.000	0.000	0.000	0.000
92	A	133	TYR	0	-0.040	-0.030	42.288	0.003	0.003	0.000	0.000	0.000	0.000
93	A	134	VAL	0	0.039	0.010	45.979	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	135	SER	0	-0.042	-0.003	45.282	0.001	0.001	0.000	0.000	0.000	0.000
95	A	136	GLU	-1	-0.788	-0.909	46.214	0.067	0.067	0.000	0.000	0.000	0.000
96	A	137	SER	0	-0.016	-0.005	48.091	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	138	VAL	0	0.021	0.007	50.450	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	139	THR	0	-0.023	-0.011	52.262	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	140	SER	0	-0.030	-0.008	53.634	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	141	LEU	0	-0.083	-0.029	53.112	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	142	LEU	0	-0.017	-0.025	56.161	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	143	GLU	-1	-0.807	-0.882	57.436	0.039	0.039	0.000	0.000	0.000	0.000
103	A	144	HIS	0	-0.037	-0.016	55.628	0.000	0.000	0.000	0.000	0.000	0.000
104	A	145	LEU	0	0.022	-0.003	52.938	0.001	0.001	0.000	0.000	0.000	0.000
105	A	146	PRO	0	0.056	0.023	48.526	0.000	0.000	0.000	0.000	0.000	0.000
106	A	147	SER	0	-0.013	-0.017	50.601	0.001	0.001	0.000	0.000	0.000	0.000
107	A	148	ASP	-1	-0.819	-0.897	51.440	0.052	0.052	0.000	0.000	0.000	0.000
108	A	149	LEU	0	-0.061	-0.026	51.976	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	150	VAL	0	-0.022	-0.027	47.058	0.001	0.001	0.000	0.000	0.000	0.000
110	A	151	ASP	-1	-0.940	-0.962	48.729	0.078	0.078	0.000	0.000	0.000	0.000
111	A	152	GLN	0	-0.024	0.005	51.046	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	153	SER	0	-0.010	-0.002	53.688	0.002	0.002	0.000	0.000	0.000	0.000
113	A	154	ILE	0	0.064	0.002	54.708	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	155	PHE	0	-0.027	-0.024	56.514	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	156	ASN	0	-0.025	-0.003	58.643	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	157	PHE	0	-0.005	0.008	56.917	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	158	ILE	0	-0.019	0.021	58.323	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	159	PRO	0	0.024	0.027	62.308	0.000	0.000	0.000	0.000	0.000	0.000
119	A	160	GLU	-1	-0.845	-0.939	65.692	0.039	0.039	0.000	0.000	0.000	0.000
120	A	161	GLY	0	-0.073	-0.029	67.197	0.000	0.000	0.000	0.000	0.000	0.000
121	A	162	GLU	-1	-0.818	-0.915	64.134	0.040	0.040	0.000	0.000	0.000	0.000
122	A	163	HIS	0	-0.021	-0.009	62.839	0.002	0.002	0.000	0.000	0.000	0.000
123	A	164	SER	0	-0.017	-0.008	62.366	0.002	0.002	0.000	0.000	0.000	0.000
124	A	165	GLU	-1	-0.863	-0.934	62.466	0.045	0.045	0.000	0.000	0.000	0.000
125	A	166	VAL	0	0.059	0.023	57.848	0.002	0.002	0.000	0.000	0.000	0.000
126	A	167	TYR	0	0.021	0.002	58.306	0.003	0.003	0.000	0.000	0.000	0.000
127	A	168	LYS	1	0.932	0.976	58.149	-0.042	-0.042	0.000	0.000	0.000	0.000
128	A	169	ILE	0	-0.030	0.019	55.406	0.002	0.002	0.000	0.000	0.000	0.000
129	A	170	LEU	0	-0.019	-0.012	52.962	0.002	0.002	0.000	0.000	0.000	0.000
130	A	171	SER	0	-0.025	-0.025	53.562	0.003	0.003	0.000	0.000	0.000	0.000
131	A	172	THR	0	-0.108	-0.072	55.126	0.000	0.000	0.000	0.000	0.000	0.000
132	A	173	HIS	1	0.825	0.929	48.585	-0.067	-0.067	0.000	0.000	0.000	0.000
133	A	174	LEU	0	0.027	0.017	50.201	0.003	0.003	0.000	0.000	0.000	0.000
134	A	175	LEU	0	-0.066	-0.039	45.376	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	176	GLU	-1	-0.904	-0.943	44.838	0.090	0.090	0.000	0.000	0.000	0.000
136	A	177	SER	0	-0.073	-0.041	41.020	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	178	ASP	-1	-0.851	-0.927	39.877	0.098	0.098	0.000	0.000	0.000	0.000
138	A	179	SER	0	-0.006	-0.034	34.632	0.003	0.003	0.000	0.000	0.000	0.000
139	A	180	LEU	0	-0.092	-0.061	34.076	0.005	0.005	0.000	0.000	0.000	0.000
140	A	181	THR	0	-0.008	0.007	36.234	0.000	0.000	0.000	0.000	0.000	0.000
141	A	182	PRO	0	0.006	0.020	36.050	0.000	0.000	0.000	0.000	0.000	0.000
142	A	183	GLU	-1	-0.755	-0.882	38.547	0.096	0.096	0.000	0.000	0.000	0.000
143	A	184	TYR	0	0.052	0.029	36.670	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	185	LEU	0	-0.008	-0.001	37.875	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	186	LYS	1	0.879	0.950	42.425	-0.083	-0.083	0.000	0.000	0.000	0.000
146	A	187	SER	0	0.096	0.035	45.303	0.001	0.001	0.000	0.000	0.000	0.000
147	A	188	LYS	1	0.931	0.965	48.725	-0.061	-0.061	0.000	0.000	0.000	0.000
148	A	189	ASN	0	-0.079	-0.048	44.633	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	190	GLN	0	0.033	0.034	45.318	0.002	0.002	0.000	0.000	0.000	0.000
150	A	191	LEU	0	-0.029	-0.016	49.456	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	192	GLU	-1	-0.877	-0.951	52.272	0.050	0.050	0.000	0.000	0.000	0.000
152	A	193	PHE	0	-0.048	-0.020	54.277	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	194	CYS	0	-0.062	-0.023	57.620	0.001	0.001	0.000	0.000	0.000	0.000
154	A	195	CYS	0	-0.031	0.005	59.734	0.000	0.000	0.000	0.000	0.000	0.000
155	A	196	HIS	0	-0.051	-0.039	61.236	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	197	MET	0	-0.008	-0.015	55.479	0.002	0.002	0.000	0.000	0.000	0.000
157	A	198	LEU	0	-0.030	-0.021	60.990	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	199	ARG	1	0.812	0.905	60.634	-0.038	-0.038	0.000	0.000	0.000	0.000
159	A	200	GLY	0	-0.039	-0.015	60.457	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	201	THR	0	0.030	0.004	61.457	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	202	ILE	0	0.007	0.004	62.286	0.001	0.001	0.000	0.000	0.000	0.000
162	A	203	ASP	-1	-0.930	-0.971	64.418	0.032	0.032	0.000	0.000	0.000	0.000
163	A	204	PRO	0	-0.024	-0.010	67.680	0.000	0.000	0.000	0.000	0.000	0.000
164	A	205	LYS	1	0.891	0.941	68.758	-0.028	-0.028	0.000	0.000	0.000	0.000
165	A	206	GLU	-1	-0.914	-0.947	68.721	0.032	0.032	0.000	0.000	0.000	0.000
166	A	207	PRO	0	-0.040	-0.010	70.349	0.001	0.001	0.000	0.000	0.000	0.000
167	A	208	SER	0	-0.003	-0.003	67.676	0.001	0.001	0.000	0.000	0.000	0.000
168	A	209	THR	0	0.052	0.017	66.827	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	210	TYR	0	-0.039	-0.023	64.047	0.002	0.002	0.000	0.000	0.000	0.000
170	A	211	GLU	-1	-0.805	-0.892	61.201	0.037	0.037	0.000	0.000	0.000	0.000
171	A	212	TYR	0	-0.041	-0.020	62.187	0.001	0.001	0.000	0.000	0.000	0.000
172	A	213	VAL	0	0.032	0.013	57.307	0.000	0.000	0.000	0.000	0.000	0.000
173	A	214	ARG	1	0.917	0.951	55.513	-0.045	-0.045	0.000	0.000	0.000	0.000
174	A	215	PHE	0	-0.001	0.007	52.794	0.002	0.002	0.000	0.000	0.000	0.000
175	A	216	ILE	0	0.014	-0.002	50.119	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	217	GLY	0	0.024	0.000	48.096	0.002	0.002	0.000	0.000	0.000	0.000
177	A	218	ASN	0	-0.071	-0.030	44.155	0.002	0.002	0.000	0.000	0.000	0.000
178	A	219	PHE	0	-0.027	-0.009	46.774	0.002	0.002	0.000	0.000	0.000	0.000
179	A	220	LYS	1	0.945	0.977	37.358	-0.114	-0.114	0.000	0.000	0.000	0.000
180	A	221	SER	0	-0.008	-0.013	40.782	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	222	LEU	0	-0.062	-0.042	39.561	0.007	0.007	0.000	0.000	0.000	0.000
182	A	223	THR	0	-0.021	-0.003	35.876	0.002	0.002	0.000	0.000	0.000	0.000
183	A	248	ARG	1	0.999	0.996	43.460	-0.080	-0.080	0.000	0.000	0.000	0.000
184	A	249	VAL	0	-0.010	-0.011	43.945	0.004	0.004	0.000	0.000	0.000	0.000
185	A	250	CYS	0	-0.020	0.001	44.083	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	251	PHE	0	0.030	0.018	46.521	0.001	0.001	0.000	0.000	0.000	0.000
187	A	252	VAL	0	0.001	0.001	43.300	0.000	0.000	0.000	0.000	0.000	0.000
188	A	253	ALA	0	0.002	-0.007	46.500	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	254	THR	0	0.004	0.007	47.405	0.002	0.002	0.000	0.000	0.000	0.000
190	A	255	VAL	0	-0.014	-0.007	49.359	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	256	ARG	1	0.937	0.973	52.436	-0.046	-0.046	0.000	0.000	0.000	0.000
192	A	257	LEU	0	0.041	0.021	54.957	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	258	ALA	0	-0.062	-0.029	58.350	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	259	THR	0	-0.025	-0.014	60.981	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	260	PRO	0	-0.014	0.017	59.720	0.001	0.001	0.000	0.000	0.000	0.000
196	A	261	GLN	0	-0.033	-0.038	58.425	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	262	PHE	0	-0.042	-0.030	58.479	0.001	0.001	0.000	0.000	0.000	0.000
198	A	263	ILE	0	-0.002	0.007	59.342	0.000	0.000	0.000	0.000	0.000	0.000
199	A	264	LYS	1	0.914	0.976	54.111	-0.044	-0.044	0.000	0.000	0.000	0.000
200	A	265	GLU	-1	-0.803	-0.911	57.599	0.038	0.038	0.000	0.000	0.000	0.000
201	A	266	MET	0	0.012	0.012	51.730	0.001	0.001	0.000	0.000	0.000	0.000
202	A	267	CYS	0	-0.049	-0.031	52.931	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	268	THR	0	-0.009	-0.004	47.860	0.000	0.000	0.000	0.000	0.000	0.000
204	A	269	VAL	0	-0.019	-0.009	48.908	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	270	GLU	-1	-0.935	-0.952	44.608	0.058	0.058	0.000	0.000	0.000	0.000
206	A	271	GLU	-1	-0.936	-0.966	44.255	0.059	0.059	0.000	0.000	0.000	0.000
207	A	272	PRO	0	-0.069	-0.032	43.190	0.000	0.000	0.000	0.000	0.000	0.000
208	A	273	ASN	0	-0.035	-0.041	45.925	0.000	0.000	0.000	0.000	0.000	0.000
209	A	274	GLU	-1	-0.841	-0.909	48.906	0.044	0.044	0.000	0.000	0.000	0.000
210	A	275	GLU	-1	-0.883	-0.953	51.087	0.031	0.031	0.000	0.000	0.000	0.000
211	A	276	PHE	0	-0.041	-0.011	53.893	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	277	THR	0	0.009	0.003	56.472	0.000	0.000	0.000	0.000	0.000	0.000
213	A	278	SER	0	-0.022	0.000	59.814	0.000	0.000	0.000	0.000	0.000	0.000
214	A	279	ARG	1	0.918	0.967	62.973	-0.016	-0.016	0.000	0.000	0.000	0.000
215	A	280	HIS	0	0.018	0.022	66.511	0.001	0.001	0.000	0.000	0.000	0.000
216	A	281	SER	0	0.058	0.011	69.557	0.000	0.000	0.000	0.000	0.000	0.000
217	A	282	LEU	0	-0.001	-0.015	73.066	0.001	0.001	0.000	0.000	0.000	0.000
218	A	283	GLU	-1	-0.959	-0.981	75.327	0.014	0.014	0.000	0.000	0.000	0.000
219	A	284	TRP	0	-0.001	-0.011	68.527	0.000	0.000	0.000	0.000	0.000	0.000
220	A	285	LYS	1	0.932	0.981	71.140	-0.014	-0.014	0.000	0.000	0.000	0.000
221	A	286	PHE	0	0.016	0.030	63.758	0.000	0.000	0.000	0.000	0.000	0.000
222	A	287	LEU	0	-0.035	-0.025	67.805	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	288	PHE	0	-0.062	-0.048	60.000	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	289	LEU	0	0.048	0.024	59.184	0.001	0.001	0.000	0.000	0.000	0.000
225	A	290	ASP	-1	-0.804	-0.907	56.821	0.025	0.025	0.000	0.000	0.000	0.000
226	A	291	HIS	0	0.012	-0.011	51.402	0.000	0.000	0.000	0.000	0.000	0.000
227	A	292	ARG	1	0.817	0.901	51.918	-0.029	-0.029	0.000	0.000	0.000	0.000
228	A	293	ALA	0	0.042	0.030	53.149	0.002	0.002	0.000	0.000	0.000	0.000
229	A	294	PRO	0	-0.016	0.004	53.194	0.001	0.001	0.000	0.000	0.000	0.000
230	A	295	PRO	0	-0.059	-0.029	48.878	0.000	0.000	0.000	0.000	0.000	0.000
231	A	296	ILE	0	0.065	0.061	50.559	0.001	0.001	0.000	0.000	0.000	0.000
232	A	297	ILE	0	-0.020	-0.023	52.865	0.000	0.000	0.000	0.000	0.000	0.000
233	A	298	GLY	0	0.000	0.005	54.156	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	299	TYR	0	-0.065	-0.030	55.177	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	300	LEU	0	0.019	-0.008	54.600	0.000	0.000	0.000	0.000	0.000	0.000
236	A	301	PRO	0	0.032	0.004	57.882	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	302	PHE	0	-0.049	-0.038	59.425	0.000	0.000	0.000	0.000	0.000	0.000
238	A	303	GLU	-1	-0.820	-0.873	58.961	0.021	0.021	0.000	0.000	0.000	0.000
239	A	304	VAL	0	0.084	0.056	62.318	0.000	0.000	0.000	0.000	0.000	0.000
240	A	305	LEU	0	-0.062	0.007	64.217	0.000	0.000	0.000	0.000	0.000	0.000
241	A	306	GLY	0	-0.033	-0.014	66.908	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	307	THR	0	-0.027	-0.038	67.502	0.000	0.000	0.000	0.000	0.000	0.000
243	A	308	SER	0	0.015	-0.001	69.710	0.000	0.000	0.000	0.000	0.000	0.000
244	A	309	GLY	0	0.032	0.000	67.790	0.001	0.001	0.000	0.000	0.000	0.000
245	A	310	TYR	0	-0.069	-0.085	68.089	0.001	0.001	0.000	0.000	0.000	0.000
246	A	311	ASP	-1	-0.904	-0.939	68.729	0.020	0.020	0.000	0.000	0.000	0.000
247	A	312	TYR	0	-0.062	-0.038	63.576	0.001	0.001	0.000	0.000	0.000	0.000
248	A	313	TYR	0	-0.024	0.007	64.792	0.001	0.001	0.000	0.000	0.000	0.000
249	A	314	HIS	0	0.068	0.051	64.450	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	315	VAL	0	0.027	-0.004	67.098	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	316	ASP	-1	-0.888	-0.945	68.527	0.028	0.028	0.000	0.000	0.000	0.000
252	A	317	ASP	-1	-0.812	-0.905	65.889	0.031	0.031	0.000	0.000	0.000	0.000
253	A	318	LEU	0	-0.051	-0.021	69.461	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	319	GLU	-1	-0.932	-0.961	72.152	0.023	0.023	0.000	0.000	0.000	0.000
255	A	320	ASN	0	0.040	0.004	70.146	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	321	LEU	0	0.010	0.006	67.177	0.000	0.000	0.000	0.000	0.000	0.000
257	A	322	ALA	0	0.024	0.014	71.234	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	323	LYS	1	0.950	0.979	74.617	-0.023	-0.023	0.000	0.000	0.000	0.000
259	A	324	CYS	0	-0.054	-0.025	70.627	0.000	0.000	0.000	0.000	0.000	0.000
260	A	325	HIS	0	0.033	0.038	69.611	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	326	GLU	-1	-0.896	-0.940	74.065	0.018	0.018	0.000	0.000	0.000	0.000
262	A	327	HIS	0	-0.037	-0.011	73.078	0.000	0.000	0.000	0.000	0.000	0.000
263	A	328	LEU	0	0.001	-0.005	71.050	0.000	0.000	0.000	0.000	0.000	0.000
264	A	329	MET	0	-0.071	-0.041	74.395	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	330	GLN	0	-0.056	-0.014	77.523	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	331	TYR	0	-0.039	-0.016	75.333	0.000	0.000	0.000	0.000	0.000	0.000
267	A	332	GLY	0	-0.022	-0.002	74.771	0.000	0.000	0.000	0.000	0.000	0.000
268	A	333	LYS	1	0.887	0.921	70.057	-0.020	-0.020	0.000	0.000	0.000	0.000
269	A	334	GLY	0	0.036	0.014	69.287	0.000	0.000	0.000	0.000	0.000	0.000
270	A	335	LYS	1	0.922	0.977	63.486	-0.031	-0.031	0.000	0.000	0.000	0.000
271	A	336	SER	0	-0.024	-0.028	65.141	0.000	0.000	0.000	0.000	0.000	0.000
272	A	337	CYS	0	0.027	0.012	65.739	0.000	0.000	0.000	0.000	0.000	0.000
273	A	338	TYR	0	-0.022	-0.019	59.286	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	339	TYR	0	-0.093	-0.062	62.706	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	340	ARG	1	0.878	0.952	61.068	-0.032	-0.032	0.000	0.000	0.000	0.000
276	A	341	PHE	0	-0.035	-0.025	60.085	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	342	LEU	0	0.000	0.001	60.226	0.001	0.001	0.000	0.000	0.000	0.000
278	A	343	THR	0	-0.010	-0.010	55.705	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	344	LYS	1	0.884	0.919	56.543	-0.024	-0.024	0.000	0.000	0.000	0.000
280	A	345	GLY	0	-0.053	-0.033	55.244	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	346	GLN	0	-0.066	-0.028	56.298	0.001	0.001	0.000	0.000	0.000	0.000
282	A	347	GLN	0	0.056	0.041	52.179	0.002	0.002	0.000	0.000	0.000	0.000
283	A	348	TRP	0	0.012	-0.006	57.464	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	349	ILE	0	0.026	0.015	54.923	0.002	0.002	0.000	0.000	0.000	0.000
285	A	350	TRP	0	0.025	0.007	56.919	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	351	LEU	0	-0.036	-0.018	57.393	0.001	0.001	0.000	0.000	0.000	0.000
287	A	352	GLN	0	0.031	0.016	59.561	0.000	0.000	0.000	0.000	0.000	0.000
288	A	353	THR	0	-0.047	0.008	60.598	0.000	0.000	0.000	0.000	0.000	0.000
289	A	354	HIS	0	0.038	0.035	61.071	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	355	TYR	0	0.050	0.003	64.371	0.000	0.000	0.000	0.000	0.000	0.000
291	A	356	TYR	0	-0.001	-0.016	64.916	0.000	0.000	0.000	0.000	0.000	0.000
292	A	357	ILE	0	-0.006	0.011	69.610	0.000	0.000	0.000	0.000	0.000	0.000
293	A	358	THR	0	-0.016	-0.001	70.021	0.000	0.000	0.000	0.000	0.000	0.000
294	A	359	TYR	0	0.005	-0.014	72.491	0.000	0.000	0.000	0.000	0.000	0.000
295	A	360	HIS	0	0.067	0.050	75.349	0.000	0.000	0.000	0.000	0.000	0.000
296	A	361	GLN	0	-0.028	-0.022	74.748	0.000	0.000	0.000	0.000	0.000	0.000
297	A	362	TRP	0	0.000	-0.006	77.198	0.000	0.000	0.000	0.000	0.000	0.000
298	A	363	ASN	0	-0.034	-0.034	80.945	0.000	0.000	0.000	0.000	0.000	0.000
299	A	364	SER	0	0.015	0.009	79.860	0.000	0.000	0.000	0.000	0.000	0.000
300	A	365	ARG	1	0.936	0.976	80.679	-0.010	-0.010	0.000	0.000	0.000	0.000
301	A	366	PRO	0	0.010	0.010	77.135	0.000	0.000	0.000	0.000	0.000	0.000
302	A	367	GLU	-1	-0.939	-0.959	73.880	0.012	0.012	0.000	0.000	0.000	0.000
303	A	368	PHE	0	-0.039	-0.035	68.504	0.000	0.000	0.000	0.000	0.000	0.000
304	A	369	ILE	0	-0.003	0.016	68.871	0.000	0.000	0.000	0.000	0.000	0.000
305	A	370	VAL	0	-0.028	-0.012	64.436	0.000	0.000	0.000	0.000	0.000	0.000
306	A	371	CYS	0	-0.055	-0.018	64.355	0.000	0.000	0.000	0.000	0.000	0.000
307	A	372	THR	0	0.036	0.018	58.822	0.000	0.000	0.000	0.000	0.000	0.000
308	A	373	HIS	1	0.802	0.877	58.880	-0.027	-0.027	0.000	0.000	0.000	0.000
309	A	374	THR	0	0.044	0.025	54.998	0.000	0.000	0.000	0.000	0.000	0.000
310	A	375	VAL	0	0.029	0.017	53.026	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	376	VAL	0	-0.021	-0.002	54.113	0.001	0.001	0.000	0.000	0.000	0.000
312	A	377	SER	0	0.017	0.008	51.769	0.000	0.000	0.000	0.000	0.000	0.000
313	A	378	TYR	0	0.042	-0.001	53.737	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	379	ALA	0	-0.005	-0.008	53.084	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	380	GLU	-1	-0.907	-0.926	55.042	0.043	0.043	0.000	0.000	0.000	0.000
316	A	381	VAL	0	-0.014	-0.013	56.739	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	382	ARG	1	0.856	0.921	57.478	-0.049	-0.049	0.000	0.000	0.000	0.000
318	A	383	ALA	0	-0.086	-0.026	57.710	0.000	0.000	0.000	0.000	0.000	0.000
319	A	384	GLU	-1	-0.996	-0.982	59.799	0.034	0.034	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:42:SER)