FMO DATABASE

FMODB ID: 377KL

Calculation Name: 4FGW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4FGW

Chain ID: A

ChEMBL ID:

UniProt ID: Q00055

Base Structure: X-ray

Registration Date: 2023-09-27

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	353
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5515649.485178
FMO2-HF: Nuclear repulsion	5378335.133892
FMO2-HF: Total energy	-137314.351286
FMO2-MP2: Total energy	-137712.068238

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:33:LYS)

Summations of interaction energy for fragment #1(A:33:LYS)

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.
-198.126	-194.049	5.525	-3.792	-5.811	-0.051

Interaction energy analysis for fragmet #1(A:33:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.907 / q_NPA : 0.948

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	35	PHE	0	-0.003	-0.001	3.664	3.453	4.824	-0.002	-0.639	-0.731	0.000
4	A	36	LYS	1	0.952	0.982	6.210	27.733	27.733	0.000	0.000	0.000	0.000
5	A	37	VAL	0	0.007	0.003	7.947	0.709	0.709	0.000	0.000	0.000	0.000
6	A	38	THR	0	0.006	-0.019	11.677	0.396	0.396	0.000	0.000	0.000	0.000
7	A	39	VAL	0	-0.034	-0.001	14.707	0.075	0.075	0.000	0.000	0.000	0.000
8	A	40	ILE	0	0.017	0.013	18.287	0.531	0.531	0.000	0.000	0.000	0.000
9	A	41	GLY	0	0.041	-0.013	20.994	0.178	0.178	0.000	0.000	0.000	0.000
10	A	42	SER	0	-0.002	0.006	23.747	0.628	0.628	0.000	0.000	0.000	0.000
11	A	43	GLY	0	0.061	0.043	25.401	0.293	0.293	0.000	0.000	0.000	0.000
12	A	44	ASN	0	0.037	0.012	27.822	-0.414	-0.414	0.000	0.000	0.000	0.000
13	A	45	TRP	0	0.061	0.040	26.152	-0.248	-0.248	0.000	0.000	0.000	0.000
14	A	46	GLY	0	0.030	0.020	24.031	-0.475	-0.475	0.000	0.000	0.000	0.000
15	A	47	THR	0	0.006	-0.021	22.958	-0.625	-0.625	0.000	0.000	0.000	0.000
16	A	48	THR	0	-0.018	-0.014	23.678	-0.321	-0.321	0.000	0.000	0.000	0.000
17	A	49	ILE	0	0.000	-0.003	20.675	-0.464	-0.464	0.000	0.000	0.000	0.000
18	A	50	ALA	0	0.018	0.012	19.188	-0.878	-0.878	0.000	0.000	0.000	0.000
19	A	51	LYS	1	0.817	0.918	19.126	12.048	12.048	0.000	0.000	0.000	0.000
20	A	52	VAL	0	-0.022	-0.003	19.415	-0.490	-0.490	0.000	0.000	0.000	0.000
21	A	53	VAL	0	0.043	0.011	14.835	-0.804	-0.804	0.000	0.000	0.000	0.000
22	A	54	ALA	0	0.019	0.012	15.772	-1.417	-1.417	0.000	0.000	0.000	0.000
23	A	55	GLU	-1	-0.754	-0.835	16.638	-15.035	-15.035	0.000	0.000	0.000	0.000
24	A	56	ASN	0	-0.027	-0.031	14.316	-0.127	-0.127	0.000	0.000	0.000	0.000
25	A	57	CYS	0	-0.062	-0.019	11.836	-1.951	-1.951	0.000	0.000	0.000	0.000
26	A	58	LYS	1	0.928	0.965	11.822	16.324	16.324	0.000	0.000	0.000	0.000
27	A	59	GLY	0	-0.040	-0.014	14.038	0.035	0.035	0.000	0.000	0.000	0.000
28	A	60	TYR	0	-0.034	-0.005	9.309	0.716	0.716	0.000	0.000	0.000	0.000
29	A	61	PRO	0	0.015	0.015	8.835	-2.822	-2.822	0.000	0.000	0.000	0.000
30	A	62	GLU	-1	-0.920	-0.968	5.440	-38.595	-38.595	0.000	0.000	0.000	0.000
31	A	63	VAL	0	-0.091	-0.036	3.648	-17.272	-16.844	0.001	-0.195	-0.234	-0.001
32	A	64	PHE	0	0.009	-0.001	5.677	-4.286	-4.286	0.000	0.000	0.000	0.000
33	A	65	ALA	0	-0.023	-0.007	6.278	0.281	0.281	0.000	0.000	0.000	0.000
34	A	66	PRO	0	-0.008	-0.020	7.656	2.013	2.013	0.000	0.000	0.000	0.000
35	A	67	ILE	0	-0.050	-0.026	10.869	1.250	1.250	0.000	0.000	0.000	0.000
36	A	68	VAL	0	0.006	0.015	11.537	-1.225	-1.225	0.000	0.000	0.000	0.000
37	A	69	GLN	0	0.007	0.039	14.066	1.848	1.848	0.000	0.000	0.000	0.000
38	A	70	MET	0	0.002	0.008	15.831	-0.195	-0.195	0.000	0.000	0.000	0.000
39	A	71	TRP	0	-0.017	-0.002	19.286	0.480	0.480	0.000	0.000	0.000	0.000
40	A	72	VAL	0	-0.015	-0.029	21.316	0.170	0.170	0.000	0.000	0.000	0.000
41	A	73	PHE	0	-0.050	-0.010	24.825	0.104	0.104	0.000	0.000	0.000	0.000
42	A	74	GLU	-1	-0.799	-0.909	27.725	-9.952	-9.952	0.000	0.000	0.000	0.000
43	A	75	GLU	-1	-0.853	-0.909	29.303	-8.618	-8.618	0.000	0.000	0.000	0.000
44	A	76	GLU	-1	-0.946	-0.988	32.073	-8.310	-8.310	0.000	0.000	0.000	0.000
45	A	77	ILE	0	-0.021	-0.027	33.670	0.159	0.159	0.000	0.000	0.000	0.000
46	A	78	ASN	0	-0.099	-0.028	35.998	0.140	0.140	0.000	0.000	0.000	0.000
47	A	79	GLY	0	-0.031	-0.035	38.102	0.080	0.080	0.000	0.000	0.000	0.000
48	A	80	GLU	-1	-0.888	-0.926	32.882	-8.601	-8.601	0.000	0.000	0.000	0.000
49	A	81	LYS	1	0.999	1.012	29.071	9.545	9.545	0.000	0.000	0.000	0.000
50	A	82	LEU	0	0.029	0.013	28.476	-0.109	-0.109	0.000	0.000	0.000	0.000
51	A	83	THR	0	-0.032	-0.053	24.680	-0.203	-0.203	0.000	0.000	0.000	0.000
52	A	84	GLU	-1	-0.928	-0.976	25.145	-11.200	-11.200	0.000	0.000	0.000	0.000
53	A	85	ILE	0	-0.035	0.010	27.300	-0.009	-0.009	0.000	0.000	0.000	0.000
54	A	86	ILE	0	-0.047	-0.021	23.451	-0.078	-0.078	0.000	0.000	0.000	0.000
55	A	87	ASN	0	0.019	0.027	22.041	-0.709	-0.709	0.000	0.000	0.000	0.000
56	A	88	THR	0	-0.064	-0.030	24.205	0.199	0.199	0.000	0.000	0.000	0.000
57	A	89	ARG	1	0.948	0.966	26.897	9.755	9.755	0.000	0.000	0.000	0.000
58	A	90	HIS	0	0.050	0.035	22.222	0.462	0.462	0.000	0.000	0.000	0.000
59	A	91	GLN	0	0.058	0.013	26.531	0.153	0.153	0.000	0.000	0.000	0.000
60	A	92	ASN	0	0.021	0.019	26.995	0.471	0.471	0.000	0.000	0.000	0.000
61	A	93	VAL	0	0.012	-0.015	29.219	0.164	0.164	0.000	0.000	0.000	0.000
62	A	94	LYS	1	0.871	0.958	32.347	8.750	8.750	0.000	0.000	0.000	0.000
63	A	95	TYR	0	-0.103	-0.082	30.114	0.271	0.271	0.000	0.000	0.000	0.000
64	A	96	LEU	0	-0.037	-0.017	27.689	-0.072	-0.072	0.000	0.000	0.000	0.000
65	A	97	PRO	0	0.004	0.012	31.151	-0.158	-0.158	0.000	0.000	0.000	0.000
66	A	98	GLY	0	-0.009	-0.010	33.629	0.060	0.060	0.000	0.000	0.000	0.000
67	A	99	ILE	0	-0.041	-0.010	27.755	-0.088	-0.088	0.000	0.000	0.000	0.000
68	A	100	THR	0	-0.025	-0.019	27.089	0.012	0.012	0.000	0.000	0.000	0.000
69	A	101	LEU	0	-0.038	-0.021	23.221	-0.329	-0.329	0.000	0.000	0.000	0.000
70	A	102	PRO	0	-0.048	-0.034	19.969	0.179	0.179	0.000	0.000	0.000	0.000
71	A	103	ASP	-1	-0.882	-0.934	19.816	-13.247	-13.247	0.000	0.000	0.000	0.000
72	A	104	ASN	0	-0.080	-0.048	15.062	1.193	1.193	0.000	0.000	0.000	0.000
73	A	105	LEU	0	-0.005	0.006	16.145	-0.813	-0.813	0.000	0.000	0.000	0.000
74	A	106	VAL	0	-0.005	0.002	17.034	0.690	0.690	0.000	0.000	0.000	0.000
75	A	107	ALA	0	-0.033	-0.009	18.694	-0.338	-0.338	0.000	0.000	0.000	0.000
76	A	108	ASN	0	-0.021	-0.057	17.874	0.533	0.533	0.000	0.000	0.000	0.000
77	A	109	PRO	0	0.048	0.034	21.050	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	110	ASP	-1	-0.887	-0.931	21.175	-11.595	-11.595	0.000	0.000	0.000	0.000
79	A	111	LEU	0	-0.029	-0.016	20.354	-0.544	-0.544	0.000	0.000	0.000	0.000
80	A	112	ILE	0	0.036	0.021	18.550	-0.697	-0.697	0.000	0.000	0.000	0.000
81	A	113	ASP	-1	-0.898	-0.944	16.923	-14.969	-14.969	0.000	0.000	0.000	0.000
82	A	114	SER	0	-0.068	-0.065	15.603	-0.888	-0.888	0.000	0.000	0.000	0.000
83	A	115	VAL	0	0.005	-0.002	14.401	-1.035	-1.035	0.000	0.000	0.000	0.000
84	A	116	LYS	1	0.921	0.966	11.500	16.719	16.719	0.000	0.000	0.000	0.000
85	A	117	ASP	-1	-0.966	-0.986	8.599	-22.217	-22.217	0.000	0.000	0.000	0.000
86	A	118	VAL	0	-0.025	0.017	9.002	-1.391	-1.391	0.000	0.000	0.000	0.000
87	A	119	ASP	-1	-0.847	-0.929	5.962	-32.968	-32.968	0.000	0.000	0.000	0.000
88	A	120	ILE	0	-0.022	-0.027	9.209	0.834	0.834	0.000	0.000	0.000	0.000
89	A	121	ILE	0	0.027	0.024	12.278	0.562	0.562	0.000	0.000	0.000	0.000
90	A	122	VAL	0	-0.012	-0.008	15.584	0.246	0.246	0.000	0.000	0.000	0.000
91	A	123	PHE	0	0.014	-0.008	18.372	0.527	0.527	0.000	0.000	0.000	0.000
92	A	124	ASN	0	-0.031	-0.039	21.671	0.682	0.682	0.000	0.000	0.000	0.000
93	A	125	ILE	0	0.019	0.020	24.356	0.197	0.197	0.000	0.000	0.000	0.000
94	A	126	PRO	0	-0.002	0.002	27.194	-0.012	-0.012	0.000	0.000	0.000	0.000
95	A	127	HIS	0	0.053	-0.002	30.369	-0.042	-0.042	0.000	0.000	0.000	0.000
96	A	128	GLN	0	0.037	0.020	31.789	-0.136	-0.136	0.000	0.000	0.000	0.000
97	A	129	PHE	0	-0.059	-0.049	29.357	0.178	0.178	0.000	0.000	0.000	0.000
98	A	130	LEU	0	0.047	0.040	25.503	-0.237	-0.237	0.000	0.000	0.000	0.000
99	A	131	PRO	0	0.066	0.027	27.768	-0.248	-0.248	0.000	0.000	0.000	0.000
100	A	132	ARG	1	0.907	0.968	28.741	9.517	9.517	0.000	0.000	0.000	0.000
101	A	133	ILE	0	0.004	-0.014	23.210	-0.071	-0.071	0.000	0.000	0.000	0.000
102	A	134	CYS	0	0.027	0.019	24.324	-0.432	-0.432	0.000	0.000	0.000	0.000
103	A	135	SER	0	0.002	-0.001	25.046	-0.180	-0.180	0.000	0.000	0.000	0.000
104	A	136	GLN	0	-0.062	-0.036	25.114	0.174	0.174	0.000	0.000	0.000	0.000
105	A	137	LEU	0	0.043	0.026	19.214	-0.207	-0.207	0.000	0.000	0.000	0.000
106	A	138	LYS	1	0.902	0.966	21.191	10.028	10.028	0.000	0.000	0.000	0.000
107	A	139	GLY	0	-0.054	-0.018	21.644	0.274	0.274	0.000	0.000	0.000	0.000
108	A	140	HIS	0	-0.048	-0.027	19.028	0.123	0.123	0.000	0.000	0.000	0.000
109	A	141	VAL	0	-0.005	0.004	16.257	-0.476	-0.476	0.000	0.000	0.000	0.000
110	A	142	ASP	-1	-0.758	-0.858	12.376	-19.849	-19.849	0.000	0.000	0.000	0.000
111	A	143	SER	0	0.003	-0.001	15.036	-0.055	-0.055	0.000	0.000	0.000	0.000
112	A	144	HIS	1	0.757	0.861	8.621	22.286	22.286	0.000	0.000	0.000	0.000
113	A	145	VAL	0	-0.021	0.000	11.623	-1.558	-1.558	0.000	0.000	0.000	0.000
114	A	146	ARG	1	0.753	0.867	11.926	22.908	22.908	0.000	0.000	0.000	0.000
115	A	147	ALA	0	0.020	0.001	14.338	-0.405	-0.405	0.000	0.000	0.000	0.000
116	A	148	ILE	0	-0.014	-0.004	16.860	0.059	0.059	0.000	0.000	0.000	0.000
117	A	149	SER	0	0.037	0.026	19.460	0.279	0.279	0.000	0.000	0.000	0.000
118	A	150	CYS	0	-0.052	-0.024	22.311	-0.109	-0.109	0.000	0.000	0.000	0.000
119	A	151	LEU	0	-0.045	-0.012	25.024	0.423	0.423	0.000	0.000	0.000	0.000
120	A	152	LYS	1	0.896	0.957	28.108	10.359	10.359	0.000	0.000	0.000	0.000
121	A	153	GLY	0	0.010	0.024	30.631	0.281	0.281	0.000	0.000	0.000	0.000
122	A	154	PHE	0	-0.050	-0.034	31.170	-0.379	-0.379	0.000	0.000	0.000	0.000
123	A	155	GLU	-1	-0.934	-0.957	33.280	-8.782	-8.782	0.000	0.000	0.000	0.000
124	A	156	VAL	0	-0.001	-0.009	35.625	-0.054	-0.054	0.000	0.000	0.000	0.000
125	A	157	GLY	0	0.085	0.046	39.085	0.092	0.092	0.000	0.000	0.000	0.000
126	A	158	ALA	0	0.030	0.012	42.340	-0.040	-0.040	0.000	0.000	0.000	0.000
127	A	159	LYS	1	0.910	0.940	41.641	7.286	7.286	0.000	0.000	0.000	0.000
128	A	160	GLY	0	0.011	0.015	39.478	-0.023	-0.023	0.000	0.000	0.000	0.000
129	A	161	VAL	0	-0.016	0.008	36.299	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	162	GLN	0	-0.003	-0.013	31.371	-0.151	-0.151	0.000	0.000	0.000	0.000
131	A	163	LEU	0	0.023	0.032	28.075	0.032	0.032	0.000	0.000	0.000	0.000
132	A	164	LEU	0	0.056	0.004	28.419	-0.097	-0.097	0.000	0.000	0.000	0.000
133	A	165	SER	0	0.016	0.002	24.008	0.008	0.008	0.000	0.000	0.000	0.000
134	A	166	SER	0	0.008	-0.008	24.469	-0.305	-0.305	0.000	0.000	0.000	0.000
135	A	167	TYR	0	0.060	0.052	26.792	-0.144	-0.144	0.000	0.000	0.000	0.000
136	A	168	ILE	0	0.023	-0.005	21.654	-0.092	-0.092	0.000	0.000	0.000	0.000
137	A	169	THR	0	-0.076	-0.042	21.529	-0.149	-0.149	0.000	0.000	0.000	0.000
138	A	170	GLU	-1	-0.965	-0.983	23.275	-10.217	-10.217	0.000	0.000	0.000	0.000
139	A	171	GLU	-1	-0.941	-0.961	25.888	-10.031	-10.031	0.000	0.000	0.000	0.000
140	A	172	LEU	0	-0.077	-0.063	20.460	-0.044	-0.044	0.000	0.000	0.000	0.000
141	A	173	GLY	0	-0.011	0.010	20.743	-0.343	-0.343	0.000	0.000	0.000	0.000
142	A	174	ILE	0	-0.040	-0.004	16.749	-0.555	-0.555	0.000	0.000	0.000	0.000
143	A	175	GLN	0	-0.015	-0.011	16.708	0.923	0.923	0.000	0.000	0.000	0.000
144	A	176	CYS	0	-0.051	-0.017	17.840	-0.670	-0.670	0.000	0.000	0.000	0.000
145	A	177	GLY	0	0.033	0.022	19.559	0.528	0.528	0.000	0.000	0.000	0.000
146	A	178	ALA	0	-0.007	-0.006	20.840	0.293	0.293	0.000	0.000	0.000	0.000
147	A	179	LEU	0	0.002	0.005	20.497	-0.426	-0.426	0.000	0.000	0.000	0.000
148	A	180	SER	0	-0.019	-0.027	23.382	0.536	0.536	0.000	0.000	0.000	0.000
149	A	181	GLY	0	0.054	0.018	26.873	-0.260	-0.260	0.000	0.000	0.000	0.000
150	A	182	ALA	0	0.019	0.024	28.873	0.219	0.219	0.000	0.000	0.000	0.000
151	A	183	ASN	0	-0.079	-0.053	27.321	-0.046	-0.046	0.000	0.000	0.000	0.000
152	A	184	ILE	0	0.026	0.011	31.082	0.154	0.154	0.000	0.000	0.000	0.000
153	A	185	ALA	0	-0.016	-0.015	29.440	-0.163	-0.163	0.000	0.000	0.000	0.000
154	A	186	THR	0	0.030	0.004	30.246	-0.198	-0.198	0.000	0.000	0.000	0.000
155	A	187	GLU	-1	-0.867	-0.931	32.610	-9.206	-9.206	0.000	0.000	0.000	0.000
156	A	188	VAL	0	0.000	0.005	25.691	-0.135	-0.135	0.000	0.000	0.000	0.000
157	A	189	ALA	0	-0.023	-0.011	27.834	-0.330	-0.330	0.000	0.000	0.000	0.000
158	A	190	GLN	0	-0.043	-0.030	29.000	-0.071	-0.071	0.000	0.000	0.000	0.000
159	A	191	GLU	-1	-0.933	-0.954	26.118	-12.106	-12.106	0.000	0.000	0.000	0.000
160	A	192	HIS	0	-0.096	-0.043	29.197	0.347	0.347	0.000	0.000	0.000	0.000
161	A	193	TRP	0	-0.032	-0.027	27.673	0.028	0.028	0.000	0.000	0.000	0.000
162	A	194	SER	0	0.000	0.015	28.827	0.279	0.279	0.000	0.000	0.000	0.000
163	A	195	GLU	-1	-0.928	-0.966	26.619	-11.579	-11.579	0.000	0.000	0.000	0.000
164	A	196	THR	0	-0.019	-0.016	22.986	0.479	0.479	0.000	0.000	0.000	0.000
165	A	197	THR	0	0.024	0.026	23.980	-0.179	-0.179	0.000	0.000	0.000	0.000
166	A	198	VAL	0	-0.013	-0.012	18.047	0.022	0.022	0.000	0.000	0.000	0.000
167	A	199	ALA	0	0.005	0.022	21.065	-0.152	-0.152	0.000	0.000	0.000	0.000
168	A	200	TYR	0	0.040	-0.013	14.396	-0.016	-0.016	0.000	0.000	0.000	0.000
169	A	201	HIS	0	0.059	0.067	19.248	-0.027	-0.027	0.000	0.000	0.000	0.000
170	A	202	ILE	0	0.022	0.010	14.823	-0.661	-0.661	0.000	0.000	0.000	0.000
171	A	203	PRO	0	-0.059	-0.011	15.188	1.001	1.001	0.000	0.000	0.000	0.000
172	A	204	LYS	1	0.975	0.965	17.145	14.066	14.066	0.000	0.000	0.000	0.000
173	A	205	ASP	-1	-0.871	-0.937	14.683	-19.701	-19.701	0.000	0.000	0.000	0.000
174	A	206	PHE	0	-0.019	0.008	10.790	-1.522	-1.522	0.000	0.000	0.000	0.000
175	A	207	ARG	1	0.880	0.936	8.019	28.142	28.142	0.000	0.000	0.000	0.000
176	A	208	GLY	0	0.009	-0.003	9.114	1.405	1.405	0.000	0.000	0.000	0.000
177	A	209	GLU	-1	-0.913	-0.956	4.676	-52.611	-52.512	-0.001	-0.007	-0.091	0.000
178	A	210	GLY	0	-0.055	-0.031	2.132	-7.982	-8.697	3.716	-1.730	-1.270	-0.005
179	A	211	LYS	1	0.946	0.962	2.461	32.522	35.350	1.812	-1.217	-3.424	-0.045
180	A	212	ASP	-1	-0.752	-0.850	4.984	-21.473	-21.407	-0.001	-0.004	-0.061	0.000
181	A	213	VAL	0	0.013	0.009	7.666	-2.804	-2.804	0.000	0.000	0.000	0.000
182	A	214	ASP	-1	-0.830	-0.929	10.049	-28.290	-28.290	0.000	0.000	0.000	0.000
183	A	215	HIS	0	0.003	-0.041	12.121	-0.397	-0.397	0.000	0.000	0.000	0.000
184	A	216	LYS	1	0.938	0.977	10.474	27.097	27.097	0.000	0.000	0.000	0.000
185	A	217	VAL	0	0.016	0.023	7.621	0.392	0.392	0.000	0.000	0.000	0.000
186	A	218	LEU	0	0.038	0.014	10.451	0.881	0.881	0.000	0.000	0.000	0.000
187	A	219	LYS	1	0.872	0.939	13.998	17.226	17.226	0.000	0.000	0.000	0.000
188	A	220	ALA	0	-0.017	-0.012	11.414	1.057	1.057	0.000	0.000	0.000	0.000
189	A	221	LEU	0	-0.011	0.007	12.367	0.464	0.464	0.000	0.000	0.000	0.000
190	A	222	PHE	0	0.019	0.002	14.015	1.020	1.020	0.000	0.000	0.000	0.000
191	A	223	HIS	0	0.015	0.026	17.343	0.973	0.973	0.000	0.000	0.000	0.000
192	A	224	ARG	1	0.866	0.935	18.565	15.464	15.464	0.000	0.000	0.000	0.000
193	A	225	PRO	0	-0.036	-0.031	21.347	0.396	0.396	0.000	0.000	0.000	0.000
194	A	226	TYR	0	-0.002	-0.028	23.106	0.442	0.442	0.000	0.000	0.000	0.000
195	A	227	PHE	0	0.017	-0.002	22.107	0.398	0.398	0.000	0.000	0.000	0.000
196	A	228	HIS	0	-0.065	-0.011	22.841	-0.550	-0.550	0.000	0.000	0.000	0.000
197	A	229	VAL	0	0.060	0.023	19.014	0.208	0.208	0.000	0.000	0.000	0.000
198	A	230	SER	0	-0.078	-0.039	21.449	-0.635	-0.635	0.000	0.000	0.000	0.000
199	A	231	VAL	0	-0.030	-0.026	16.879	-0.017	-0.017	0.000	0.000	0.000	0.000
200	A	232	ILE	0	0.026	0.021	20.074	0.035	0.035	0.000	0.000	0.000	0.000
201	A	233	GLU	-1	-0.863	-0.961	20.576	-15.367	-15.367	0.000	0.000	0.000	0.000
202	A	234	ASP	-1	-0.759	-0.859	22.347	-11.008	-11.008	0.000	0.000	0.000	0.000
203	A	235	VAL	0	0.010	-0.001	22.587	0.133	0.133	0.000	0.000	0.000	0.000
204	A	236	ALA	0	0.025	0.031	25.377	0.215	0.215	0.000	0.000	0.000	0.000
205	A	237	GLY	0	0.052	0.025	29.151	0.269	0.269	0.000	0.000	0.000	0.000
206	A	238	ILE	0	-0.026	-0.034	24.697	0.303	0.303	0.000	0.000	0.000	0.000
207	A	239	SER	0	-0.059	-0.041	27.899	0.047	0.047	0.000	0.000	0.000	0.000
208	A	240	ILE	0	-0.008	0.010	30.085	0.247	0.247	0.000	0.000	0.000	0.000
209	A	241	CYS	0	-0.006	0.019	32.415	0.377	0.377	0.000	0.000	0.000	0.000
210	A	242	GLY	0	-0.007	-0.007	32.646	0.225	0.225	0.000	0.000	0.000	0.000
211	A	243	ALA	0	-0.032	-0.007	33.553	0.123	0.123	0.000	0.000	0.000	0.000
212	A	244	LEU	0	0.033	0.009	36.513	0.245	0.245	0.000	0.000	0.000	0.000
213	A	245	LYS	1	0.825	0.927	34.669	9.203	9.203	0.000	0.000	0.000	0.000
214	A	246	ASN	0	-0.024	-0.016	37.727	0.175	0.175	0.000	0.000	0.000	0.000
215	A	247	VAL	0	0.032	0.029	41.126	0.181	0.181	0.000	0.000	0.000	0.000
216	A	248	VAL	0	0.044	0.030	41.876	0.193	0.193	0.000	0.000	0.000	0.000
217	A	249	ALA	0	-0.005	-0.022	42.218	0.164	0.164	0.000	0.000	0.000	0.000
218	A	250	LEU	0	-0.052	-0.020	44.201	0.136	0.136	0.000	0.000	0.000	0.000
219	A	251	GLY	0	0.080	0.040	47.220	0.163	0.163	0.000	0.000	0.000	0.000
220	A	252	CYS	0	-0.054	-0.018	45.823	0.110	0.110	0.000	0.000	0.000	0.000
221	A	253	GLY	0	0.054	0.024	48.293	0.112	0.112	0.000	0.000	0.000	0.000
222	A	254	PHE	0	0.002	-0.019	49.872	0.132	0.132	0.000	0.000	0.000	0.000
223	A	255	VAL	0	0.010	0.007	51.381	0.145	0.145	0.000	0.000	0.000	0.000
224	A	256	GLU	-1	-0.861	-0.931	48.571	-6.599	-6.599	0.000	0.000	0.000	0.000
225	A	257	GLY	0	-0.016	-0.016	53.037	0.103	0.103	0.000	0.000	0.000	0.000
226	A	258	LEU	0	-0.036	-0.007	55.290	0.125	0.125	0.000	0.000	0.000	0.000
227	A	259	GLY	0	-0.057	-0.017	56.739	0.114	0.114	0.000	0.000	0.000	0.000
228	A	260	TRP	0	-0.044	-0.028	55.504	0.022	0.022	0.000	0.000	0.000	0.000
229	A	261	GLY	0	-0.008	0.007	54.174	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	262	ASN	0	0.049	-0.004	49.802	-0.091	-0.091	0.000	0.000	0.000	0.000
231	A	263	ASN	0	-0.010	-0.007	49.781	-0.215	-0.215	0.000	0.000	0.000	0.000
232	A	264	ALA	0	0.040	0.034	51.336	-0.054	-0.054	0.000	0.000	0.000	0.000
233	A	265	SER	0	0.037	0.013	47.842	-0.107	-0.107	0.000	0.000	0.000	0.000
234	A	266	ALA	0	0.008	-0.006	46.281	-0.129	-0.129	0.000	0.000	0.000	0.000
235	A	267	ALA	0	-0.025	-0.002	46.503	-0.128	-0.128	0.000	0.000	0.000	0.000
236	A	268	ILE	0	0.046	0.022	46.583	-0.068	-0.068	0.000	0.000	0.000	0.000
237	A	269	GLN	0	0.032	0.000	42.550	-0.320	-0.320	0.000	0.000	0.000	0.000
238	A	270	ARG	1	0.946	0.985	42.943	6.588	6.588	0.000	0.000	0.000	0.000
239	A	271	VAL	0	-0.016	-0.012	44.084	-0.111	-0.111	0.000	0.000	0.000	0.000
240	A	272	GLY	0	0.053	0.003	43.519	-0.061	-0.061	0.000	0.000	0.000	0.000
241	A	273	LEU	0	-0.027	-0.021	36.971	-0.142	-0.142	0.000	0.000	0.000	0.000
242	A	274	GLY	0	0.007	0.004	39.881	-0.170	-0.170	0.000	0.000	0.000	0.000
243	A	275	GLU	-1	-0.797	-0.906	41.874	-7.004	-7.004	0.000	0.000	0.000	0.000
244	A	276	ILE	0	-0.004	-0.010	36.412	-0.092	-0.092	0.000	0.000	0.000	0.000
245	A	277	ILE	0	-0.013	0.002	36.815	-0.193	-0.193	0.000	0.000	0.000	0.000
246	A	278	ARG	1	0.886	0.949	37.974	6.970	6.970	0.000	0.000	0.000	0.000
247	A	279	PHE	0	0.035	0.011	37.618	-0.036	-0.036	0.000	0.000	0.000	0.000
248	A	280	GLY	0	0.014	-0.003	35.535	-0.074	-0.074	0.000	0.000	0.000	0.000
249	A	281	GLN	0	-0.050	-0.035	35.445	-0.351	-0.351	0.000	0.000	0.000	0.000
250	A	282	MET	0	-0.029	0.015	36.929	0.025	0.025	0.000	0.000	0.000	0.000
251	A	283	PHE	0	-0.005	-0.018	37.602	0.028	0.028	0.000	0.000	0.000	0.000
252	A	284	PHE	0	-0.021	-0.036	31.621	-0.217	-0.217	0.000	0.000	0.000	0.000
253	A	285	PRO	0	0.027	0.025	32.908	-0.268	-0.268	0.000	0.000	0.000	0.000
254	A	286	GLU	-1	-1.000	-0.981	29.380	-10.531	-10.531	0.000	0.000	0.000	0.000
255	A	287	SER	0	-0.117	-0.060	29.770	-0.307	-0.307	0.000	0.000	0.000	0.000
256	A	288	ARG	1	0.954	0.970	27.749	11.216	11.216	0.000	0.000	0.000	0.000
257	A	289	GLU	-1	-0.860	-0.947	31.505	-8.451	-8.451	0.000	0.000	0.000	0.000
258	A	290	GLU	-1	-0.982	-1.003	30.587	-9.807	-9.807	0.000	0.000	0.000	0.000
259	A	291	THR	0	-0.021	-0.020	28.303	-0.167	-0.167	0.000	0.000	0.000	0.000
260	A	292	TYR	0	0.024	0.002	30.227	0.015	0.015	0.000	0.000	0.000	0.000
261	A	293	TYR	0	-0.018	-0.015	33.541	0.108	0.108	0.000	0.000	0.000	0.000
262	A	294	GLN	0	-0.022	-0.010	29.661	-0.234	-0.234	0.000	0.000	0.000	0.000
263	A	295	GLU	-1	-0.819	-0.883	26.427	-12.460	-12.460	0.000	0.000	0.000	0.000
264	A	296	SER	0	0.020	0.009	27.966	0.391	0.391	0.000	0.000	0.000	0.000
265	A	297	ALA	0	-0.038	-0.035	27.974	0.306	0.306	0.000	0.000	0.000	0.000
266	A	298	GLY	0	0.035	0.019	29.976	0.254	0.254	0.000	0.000	0.000	0.000
267	A	299	VAL	0	0.006	-0.005	32.953	0.202	0.202	0.000	0.000	0.000	0.000
268	A	300	ALA	0	0.006	0.017	32.465	0.244	0.244	0.000	0.000	0.000	0.000
269	A	301	ASP	-1	-0.794	-0.923	32.474	-9.531	-9.531	0.000	0.000	0.000	0.000
270	A	302	LEU	0	-0.038	0.005	34.446	0.242	0.242	0.000	0.000	0.000	0.000
271	A	303	ILE	0	0.022	0.014	37.692	0.225	0.225	0.000	0.000	0.000	0.000
272	A	304	THR	0	-0.024	-0.013	35.108	0.296	0.296	0.000	0.000	0.000	0.000
273	A	305	THR	0	-0.033	-0.024	37.132	0.120	0.120	0.000	0.000	0.000	0.000
274	A	306	CYS	0	-0.070	-0.037	39.619	0.238	0.238	0.000	0.000	0.000	0.000
275	A	307	ALA	0	-0.018	0.024	41.508	0.209	0.209	0.000	0.000	0.000	0.000
276	A	308	GLY	0	-0.034	-0.029	42.084	0.235	0.235	0.000	0.000	0.000	0.000
277	A	309	GLY	0	0.039	0.021	41.267	-0.233	-0.233	0.000	0.000	0.000	0.000
278	A	310	ARG	1	0.870	0.926	37.560	8.370	8.370	0.000	0.000	0.000	0.000
279	A	311	ASN	0	0.069	0.022	40.992	0.238	0.238	0.000	0.000	0.000	0.000
280	A	312	VAL	0	0.085	0.066	44.439	0.160	0.160	0.000	0.000	0.000	0.000
281	A	313	LYS	1	0.921	0.961	46.368	6.950	6.950	0.000	0.000	0.000	0.000
282	A	314	VAL	0	0.020	0.003	47.902	0.149	0.149	0.000	0.000	0.000	0.000
283	A	315	ALA	0	0.038	0.027	49.037	0.148	0.148	0.000	0.000	0.000	0.000
284	A	316	ARG	1	0.852	0.927	47.266	6.779	6.779	0.000	0.000	0.000	0.000
285	A	317	LEU	0	-0.013	-0.006	52.434	0.135	0.135	0.000	0.000	0.000	0.000
286	A	318	MET	0	0.016	0.034	52.667	0.071	0.071	0.000	0.000	0.000	0.000
287	A	319	ALA	0	-0.013	0.006	55.191	0.109	0.109	0.000	0.000	0.000	0.000
288	A	320	THR	0	-0.081	-0.027	56.589	0.106	0.106	0.000	0.000	0.000	0.000
289	A	321	SER	0	-0.087	-0.069	57.703	0.113	0.113	0.000	0.000	0.000	0.000
290	A	322	GLY	0	0.012	0.009	59.012	0.113	0.113	0.000	0.000	0.000	0.000
291	A	323	LYS	1	0.854	0.952	57.767	5.446	5.446	0.000	0.000	0.000	0.000
292	A	324	ASP	-1	-0.809	-0.902	56.062	-5.634	-5.634	0.000	0.000	0.000	0.000
293	A	325	ALA	0	0.054	-0.006	51.114	-0.044	-0.044	0.000	0.000	0.000	0.000
294	A	326	TRP	0	0.035	0.012	49.148	0.018	0.018	0.000	0.000	0.000	0.000
295	A	327	GLU	-1	-0.933	-0.956	52.332	-5.481	-5.481	0.000	0.000	0.000	0.000
296	A	328	CYS	0	-0.019	-0.014	53.006	0.022	0.022	0.000	0.000	0.000	0.000
297	A	329	GLU	-1	-0.892	-0.961	46.564	-6.939	-6.939	0.000	0.000	0.000	0.000
298	A	330	LYS	1	0.932	0.965	49.221	5.903	5.903	0.000	0.000	0.000	0.000
299	A	331	GLU	-1	-0.973	-0.990	51.426	-5.759	-5.759	0.000	0.000	0.000	0.000
300	A	332	LEU	0	-0.042	-0.015	49.663	-0.041	-0.041	0.000	0.000	0.000	0.000
301	A	333	LEU	0	-0.066	-0.031	44.788	-0.128	-0.128	0.000	0.000	0.000	0.000
302	A	334	ASN	0	0.011	0.002	45.757	-0.243	-0.243	0.000	0.000	0.000	0.000
303	A	335	GLY	0	-0.020	0.009	44.908	0.073	0.073	0.000	0.000	0.000	0.000
304	A	336	GLN	0	-0.030	-0.016	40.263	-0.390	-0.390	0.000	0.000	0.000	0.000
305	A	337	SER	0	0.066	0.036	42.208	0.130	0.130	0.000	0.000	0.000	0.000
306	A	338	ALA	0	-0.070	-0.034	42.231	-0.227	-0.227	0.000	0.000	0.000	0.000
307	A	339	GLN	0	0.042	0.000	38.457	0.221	0.221	0.000	0.000	0.000	0.000
308	A	340	GLY	0	0.025	0.015	41.814	0.033	0.033	0.000	0.000	0.000	0.000
309	A	341	LEU	0	0.020	0.010	43.241	0.092	0.092	0.000	0.000	0.000	0.000
310	A	342	ILE	0	-0.009	0.027	42.581	0.164	0.164	0.000	0.000	0.000	0.000
311	A	343	THR	0	0.006	-0.004	39.897	0.022	0.022	0.000	0.000	0.000	0.000
312	A	344	CYS	0	-0.010	0.007	42.720	0.056	0.056	0.000	0.000	0.000	0.000
313	A	345	LYS	1	0.915	0.977	45.789	6.620	6.620	0.000	0.000	0.000	0.000
314	A	346	GLU	-1	-0.940	-0.976	40.748	-7.819	-7.819	0.000	0.000	0.000	0.000
315	A	347	VAL	0	-0.042	-0.031	41.373	-0.047	-0.047	0.000	0.000	0.000	0.000
316	A	348	HIS	0	0.032	0.027	43.833	-0.051	-0.051	0.000	0.000	0.000	0.000
317	A	349	GLU	-1	-0.864	-0.945	46.215	-6.723	-6.723	0.000	0.000	0.000	0.000
318	A	350	TRP	0	-0.040	-0.007	40.399	0.038	0.038	0.000	0.000	0.000	0.000
319	A	351	LEU	0	0.014	-0.004	44.137	0.004	0.004	0.000	0.000	0.000	0.000
320	A	352	GLU	-1	-0.894	-0.942	46.633	-6.066	-6.066	0.000	0.000	0.000	0.000
321	A	353	THR	0	-0.148	-0.076	45.551	0.074	0.074	0.000	0.000	0.000	0.000
322	A	354	CYS	0	-0.065	-0.015	44.201	-0.054	-0.054	0.000	0.000	0.000	0.000
323	A	355	GLY	0	-0.022	0.004	46.976	0.054	0.054	0.000	0.000	0.000	0.000
324	A	356	SER	0	-0.005	-0.012	46.294	0.024	0.024	0.000	0.000	0.000	0.000
325	A	357	VAL	0	-0.011	-0.019	47.835	-0.105	-0.105	0.000	0.000	0.000	0.000
326	A	358	GLU	-1	-0.918	-0.960	50.006	-5.895	-5.895	0.000	0.000	0.000	0.000
327	A	359	ASP	-1	-0.896	-0.934	46.798	-6.735	-6.735	0.000	0.000	0.000	0.000
328	A	360	PHE	0	-0.103	-0.055	42.433	-0.190	-0.190	0.000	0.000	0.000	0.000
329	A	361	PRO	0	0.116	0.065	47.560	0.007	0.007	0.000	0.000	0.000	0.000
330	A	362	LEU	0	-0.037	-0.020	45.817	0.080	0.080	0.000	0.000	0.000	0.000
331	A	363	PHE	0	-0.055	-0.052	41.256	-0.008	-0.008	0.000	0.000	0.000	0.000
332	A	364	GLU	-1	-0.887	-0.936	47.093	-6.036	-6.036	0.000	0.000	0.000	0.000
333	A	365	ALA	0	0.022	-0.001	50.466	0.103	0.103	0.000	0.000	0.000	0.000
334	A	366	VAL	0	-0.067	-0.040	47.316	0.091	0.091	0.000	0.000	0.000	0.000
335	A	367	TYR	0	-0.047	-0.032	49.443	0.070	0.070	0.000	0.000	0.000	0.000
336	A	368	GLN	0	0.043	0.027	50.816	0.164	0.164	0.000	0.000	0.000	0.000
337	A	369	ILE	0	-0.083	-0.039	53.472	0.134	0.134	0.000	0.000	0.000	0.000
338	A	370	VAL	0	-0.045	-0.018	49.851	0.059	0.059	0.000	0.000	0.000	0.000
339	A	371	TYR	0	-0.088	-0.072	48.096	0.050	0.050	0.000	0.000	0.000	0.000
340	A	372	ASN	0	-0.037	-0.006	54.422	0.129	0.129	0.000	0.000	0.000	0.000
341	A	373	ASN	0	0.005	-0.010	57.598	-0.011	-0.011	0.000	0.000	0.000	0.000
342	A	374	TYR	0	-0.001	0.000	57.208	0.111	0.111	0.000	0.000	0.000	0.000
343	A	375	PRO	0	0.003	-0.014	58.739	-0.053	-0.053	0.000	0.000	0.000	0.000
344	A	376	MET	0	0.025	0.050	55.074	0.040	0.040	0.000	0.000	0.000	0.000
345	A	377	LYS	1	0.921	0.936	57.137	4.999	4.999	0.000	0.000	0.000	0.000
346	A	378	ASN	0	0.043	0.010	59.564	0.045	0.045	0.000	0.000	0.000	0.000
347	A	379	LEU	0	0.018	0.015	51.783	-0.024	-0.024	0.000	0.000	0.000	0.000
348	A	380	PRO	0	-0.033	-0.035	55.168	-0.074	-0.074	0.000	0.000	0.000	0.000
349	A	381	ASP	-1	-0.860	-0.925	56.468	-5.358	-5.358	0.000	0.000	0.000	0.000
350	A	382	MET	0	-0.115	-0.041	55.025	-0.007	-0.007	0.000	0.000	0.000	0.000
351	A	383	ILE	0	-0.040	-0.025	50.958	-0.089	-0.089	0.000	0.000	0.000	0.000
352	A	384	GLU	-1	-0.994	-0.973	52.994	-5.537	-5.537	0.000	0.000	0.000	0.000
353	A	385	GLU	-1	-1.018	-0.999	51.132	-6.256	-6.256	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:33:LYS)