FMO DATABASE

FMODB ID: 9MML2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5532670.802114
FMO2-HF: Nuclear repulsion	5395352.901873
FMO2-HF: Total energy	-137317.900241
FMO2-MP2: Total energy	-137715.66208

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.
-242.325	-237.363	10.577	-7.037	-8.502	-0.09

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 : 0.893 / q_NPA : 0.947

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	-0.009	0.006	3.227	3.611	5.527	0.012	-0.662	-1.266	0.000
4	A	36	LYS	1	0.864	0.911	5.499	32.074	32.074	0.000	0.000	0.000	0.000
5	A	37	VAL	0	0.002	-0.003	7.904	0.803	0.803	0.000	0.000	0.000	0.000
6	A	38	THR	0	0.001	-0.017	11.618	0.602	0.602	0.000	0.000	0.000	0.000
7	A	39	VAL	0	-0.031	-0.005	14.749	0.202	0.202	0.000	0.000	0.000	0.000
8	A	40	ILE	0	0.009	0.003	18.226	0.623	0.623	0.000	0.000	0.000	0.000
9	A	41	GLY	0	0.071	0.008	20.890	0.251	0.251	0.000	0.000	0.000	0.000
10	A	42	SER	0	-0.022	-0.002	23.707	0.777	0.777	0.000	0.000	0.000	0.000
11	A	43	GLY	0	0.049	0.026	25.505	0.364	0.364	0.000	0.000	0.000	0.000
12	A	44	ASN	0	0.007	0.005	27.289	-0.673	-0.673	0.000	0.000	0.000	0.000
13	A	45	TRP	0	0.035	0.021	24.428	-0.355	-0.355	0.000	0.000	0.000	0.000
14	A	46	GLY	0	0.042	0.024	23.423	-0.549	-0.549	0.000	0.000	0.000	0.000
15	A	47	THR	0	0.012	-0.010	22.478	-0.729	-0.729	0.000	0.000	0.000	0.000
16	A	48	THR	0	-0.023	-0.011	23.080	-0.309	-0.309	0.000	0.000	0.000	0.000
17	A	49	ILE	0	-0.003	-0.002	18.737	-0.500	-0.500	0.000	0.000	0.000	0.000
18	A	50	ALA	0	0.005	0.004	18.572	-1.073	-1.073	0.000	0.000	0.000	0.000
19	A	51	LYS	1	0.785	0.876	18.406	12.865	12.865	0.000	0.000	0.000	0.000
20	A	52	VAL	0	-0.014	0.004	17.343	-0.642	-0.642	0.000	0.000	0.000	0.000
21	A	53	VAL	0	0.049	0.015	13.227	-0.912	-0.912	0.000	0.000	0.000	0.000
22	A	54	ALA	0	0.008	0.005	13.973	-1.751	-1.751	0.000	0.000	0.000	0.000
23	A	55	GLU	-1	-0.712	-0.811	15.297	-16.051	-16.051	0.000	0.000	0.000	0.000
24	A	56	ASN	0	0.005	-0.005	12.557	0.278	0.278	0.000	0.000	0.000	0.000
25	A	57	CYS	0	-0.081	-0.035	10.356	-2.590	-2.590	0.000	0.000	0.000	0.000
26	A	58	LYS	1	0.803	0.896	10.954	16.824	16.824	0.000	0.000	0.000	0.000
27	A	59	GLY	0	-0.041	-0.005	12.835	0.485	0.485	0.000	0.000	0.000	0.000
28	A	60	TYR	0	-0.020	-0.007	7.692	1.074	1.074	0.000	0.000	0.000	0.000
29	A	61	PRO	0	0.018	0.016	7.187	-4.653	-4.653	0.000	0.000	0.000	0.000
30	A	62	GLU	-1	-0.888	-0.953	4.633	-42.372	-42.213	-0.001	-0.019	-0.138	0.000
31	A	63	VAL	0	-0.090	-0.037	2.734	-29.886	-26.590	0.326	-1.893	-1.730	-0.021
32	A	64	PHE	0	0.019	0.000	3.817	-10.171	-9.889	0.000	-0.139	-0.144	-0.001
33	A	65	ALA	0	-0.009	-0.008	6.345	0.619	0.619	0.000	0.000	0.000	0.000
34	A	66	PRO	0	0.009	-0.008	7.709	2.722	2.722	0.000	0.000	0.000	0.000
35	A	67	ILE	0	-0.051	-0.014	10.617	2.265	2.265	0.000	0.000	0.000	0.000
36	A	68	VAL	0	0.010	0.021	11.660	-1.482	-1.482	0.000	0.000	0.000	0.000
37	A	69	GLN	0	-0.013	0.008	14.076	2.384	2.384	0.000	0.000	0.000	0.000
38	A	70	MET	0	-0.002	0.008	15.844	-0.275	-0.275	0.000	0.000	0.000	0.000
39	A	71	TRP	0	-0.031	-0.015	19.244	0.576	0.576	0.000	0.000	0.000	0.000
40	A	72	VAL	0	0.001	-0.024	21.070	0.139	0.139	0.000	0.000	0.000	0.000
41	A	73	PHE	0	-0.024	-0.002	24.753	0.132	0.132	0.000	0.000	0.000	0.000
42	A	74	GLU	-1	-0.764	-0.872	27.697	-10.718	-10.718	0.000	0.000	0.000	0.000
43	A	75	GLU	-1	-0.789	-0.864	29.126	-9.054	-9.054	0.000	0.000	0.000	0.000
44	A	76	GLU	-1	-0.958	-0.978	32.193	-8.862	-8.862	0.000	0.000	0.000	0.000
45	A	77	ILE	0	-0.024	-0.015	33.545	0.216	0.216	0.000	0.000	0.000	0.000
46	A	78	ASN	0	-0.086	-0.053	36.027	0.173	0.173	0.000	0.000	0.000	0.000
47	A	79	GLY	0	-0.012	-0.009	38.394	0.114	0.114	0.000	0.000	0.000	0.000
48	A	80	GLU	-1	-0.895	-0.935	33.063	-9.010	-9.010	0.000	0.000	0.000	0.000
49	A	81	LYS	1	0.852	0.916	26.821	10.709	10.709	0.000	0.000	0.000	0.000
50	A	82	LEU	0	0.025	0.008	28.782	-0.131	-0.131	0.000	0.000	0.000	0.000
51	A	83	THR	0	-0.042	-0.066	24.566	-0.245	-0.245	0.000	0.000	0.000	0.000
52	A	84	GLU	-1	-0.799	-0.882	25.515	-11.929	-11.929	0.000	0.000	0.000	0.000
53	A	85	ILE	0	-0.003	0.008	27.279	-0.138	-0.138	0.000	0.000	0.000	0.000
54	A	86	ILE	0	-0.075	-0.032	23.431	-0.111	-0.111	0.000	0.000	0.000	0.000
55	A	87	ASN	0	0.001	-0.017	22.010	-0.909	-0.909	0.000	0.000	0.000	0.000
56	A	88	THR	0	-0.065	-0.041	23.933	-0.055	-0.055	0.000	0.000	0.000	0.000
57	A	89	ARG	1	0.900	0.965	26.732	10.374	10.374	0.000	0.000	0.000	0.000
58	A	90	HIS	0	0.052	0.043	21.739	0.643	0.643	0.000	0.000	0.000	0.000
59	A	91	GLN	0	0.054	0.021	26.354	0.178	0.178	0.000	0.000	0.000	0.000
60	A	92	ASN	0	0.037	0.014	27.059	0.570	0.570	0.000	0.000	0.000	0.000
61	A	93	VAL	0	0.018	-0.001	29.236	0.183	0.183	0.000	0.000	0.000	0.000
62	A	94	LYS	1	0.785	0.899	32.231	9.466	9.466	0.000	0.000	0.000	0.000
63	A	95	TYR	0	-0.070	-0.061	30.023	0.315	0.315	0.000	0.000	0.000	0.000
64	A	96	LEU	0	-0.054	-0.036	26.651	-0.129	-0.129	0.000	0.000	0.000	0.000
65	A	97	PRO	0	0.039	0.034	30.460	-0.181	-0.181	0.000	0.000	0.000	0.000
66	A	98	GLY	0	-0.039	-0.023	32.901	0.020	0.020	0.000	0.000	0.000	0.000
67	A	99	ILE	0	-0.034	-0.018	26.794	-0.061	-0.061	0.000	0.000	0.000	0.000
68	A	100	THR	0	-0.031	-0.019	26.443	-0.063	-0.063	0.000	0.000	0.000	0.000
69	A	101	LEU	0	-0.032	-0.010	23.139	-0.346	-0.346	0.000	0.000	0.000	0.000
70	A	102	PRO	0	-0.016	-0.014	19.356	0.280	0.280	0.000	0.000	0.000	0.000
71	A	103	ASP	-1	-0.833	-0.902	19.278	-15.908	-15.908	0.000	0.000	0.000	0.000
72	A	104	ASN	0	-0.077	-0.046	14.497	1.521	1.521	0.000	0.000	0.000	0.000
73	A	105	LEU	0	-0.019	-0.018	16.121	-1.229	-1.229	0.000	0.000	0.000	0.000
74	A	106	VAL	0	0.004	0.013	16.858	0.852	0.852	0.000	0.000	0.000	0.000
75	A	107	ALA	0	-0.009	0.008	18.898	-0.437	-0.437	0.000	0.000	0.000	0.000
76	A	108	ASN	0	-0.032	-0.043	17.609	0.893	0.893	0.000	0.000	0.000	0.000
77	A	109	PRO	0	0.053	0.025	21.078	-0.025	-0.025	0.000	0.000	0.000	0.000
78	A	110	ASP	-1	-0.842	-0.899	21.138	-12.562	-12.562	0.000	0.000	0.000	0.000
79	A	111	LEU	0	-0.023	0.000	20.108	-0.699	-0.699	0.000	0.000	0.000	0.000
80	A	112	ILE	0	0.046	0.016	18.233	-0.612	-0.612	0.000	0.000	0.000	0.000
81	A	113	ASP	-1	-0.844	-0.907	16.692	-16.435	-16.435	0.000	0.000	0.000	0.000
82	A	114	SER	0	-0.031	-0.041	15.476	-1.176	-1.176	0.000	0.000	0.000	0.000
83	A	115	VAL	0	0.014	0.016	14.219	-1.289	-1.289	0.000	0.000	0.000	0.000
84	A	116	LYS	1	0.804	0.890	12.121	16.196	16.196	0.000	0.000	0.000	0.000
85	A	117	ASP	-1	-0.886	-0.936	8.107	-26.904	-26.904	0.000	0.000	0.000	0.000
86	A	118	VAL	0	-0.026	0.014	8.100	-2.907	-2.907	0.000	0.000	0.000	0.000
87	A	119	ASP	-1	-0.791	-0.881	5.850	-42.580	-42.580	0.000	0.000	0.000	0.000
88	A	120	ILE	0	-0.026	-0.017	8.532	1.366	1.366	0.000	0.000	0.000	0.000
89	A	121	ILE	0	0.021	0.013	12.081	0.637	0.637	0.000	0.000	0.000	0.000
90	A	122	VAL	0	-0.011	-0.009	15.378	0.495	0.495	0.000	0.000	0.000	0.000
91	A	123	PHE	0	0.043	0.019	17.905	0.694	0.694	0.000	0.000	0.000	0.000
92	A	124	ASN	0	-0.010	-0.029	21.485	0.715	0.715	0.000	0.000	0.000	0.000
93	A	125	ILE	0	0.013	0.024	24.066	0.272	0.272	0.000	0.000	0.000	0.000
94	A	126	PRO	0	-0.003	-0.012	26.881	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	127	HIS	0	0.055	0.024	30.080	-0.089	-0.089	0.000	0.000	0.000	0.000
96	A	128	GLN	0	0.048	0.017	31.273	-0.233	-0.233	0.000	0.000	0.000	0.000
97	A	129	PHE	0	-0.047	-0.035	29.349	0.214	0.214	0.000	0.000	0.000	0.000
98	A	130	LEU	0	0.036	0.032	24.985	-0.222	-0.222	0.000	0.000	0.000	0.000
99	A	131	PRO	0	0.066	0.028	27.185	-0.284	-0.284	0.000	0.000	0.000	0.000
100	A	132	ARG	1	0.838	0.927	28.311	10.264	10.264	0.000	0.000	0.000	0.000
101	A	133	ILE	0	-0.009	-0.012	22.723	-0.117	-0.117	0.000	0.000	0.000	0.000
102	A	134	CYS	0	0.015	0.012	23.867	-0.545	-0.545	0.000	0.000	0.000	0.000
103	A	135	SER	0	-0.009	-0.004	24.614	-0.156	-0.156	0.000	0.000	0.000	0.000
104	A	136	GLN	0	0.030	0.009	24.819	0.257	0.257	0.000	0.000	0.000	0.000
105	A	137	LEU	0	0.028	0.025	18.773	-0.314	-0.314	0.000	0.000	0.000	0.000
106	A	138	LYS	1	0.822	0.905	20.644	10.562	10.562	0.000	0.000	0.000	0.000
107	A	139	GLY	0	-0.026	0.000	21.164	0.395	0.395	0.000	0.000	0.000	0.000
108	A	140	HIS	0	-0.104	-0.067	18.384	0.088	0.088	0.000	0.000	0.000	0.000
109	A	141	VAL	0	-0.005	0.008	15.526	-0.550	-0.550	0.000	0.000	0.000	0.000
110	A	142	ASP	-1	-0.762	-0.874	12.073	-21.899	-21.899	0.000	0.000	0.000	0.000
111	A	143	SER	0	-0.024	-0.016	14.680	0.145	0.145	0.000	0.000	0.000	0.000
112	A	144	HIS	1	0.744	0.850	7.303	28.837	28.837	0.000	0.000	0.000	0.000
113	A	145	VAL	0	-0.041	-0.002	11.436	-2.117	-2.117	0.000	0.000	0.000	0.000
114	A	146	ARG	1	0.719	0.833	10.888	25.772	25.772	0.000	0.000	0.000	0.000
115	A	147	ALA	0	0.022	0.008	13.551	-0.260	-0.260	0.000	0.000	0.000	0.000
116	A	148	ILE	0	-0.021	-0.005	15.425	0.146	0.146	0.000	0.000	0.000	0.000
117	A	149	SER	0	0.025	0.005	18.099	0.271	0.271	0.000	0.000	0.000	0.000
118	A	150	CYS	0	-0.036	-0.013	20.845	-0.018	-0.018	0.000	0.000	0.000	0.000
119	A	151	LEU	0	-0.022	-0.001	23.393	0.478	0.478	0.000	0.000	0.000	0.000
120	A	152	LYS	1	0.820	0.895	26.872	11.034	11.034	0.000	0.000	0.000	0.000
121	A	153	GLY	0	0.000	0.006	28.869	0.402	0.402	0.000	0.000	0.000	0.000
122	A	154	PHE	0	-0.028	-0.027	29.595	-0.439	-0.439	0.000	0.000	0.000	0.000
123	A	155	GLU	-1	-0.936	-0.956	31.725	-9.228	-9.228	0.000	0.000	0.000	0.000
124	A	156	VAL	0	0.011	-0.006	34.272	-0.035	-0.035	0.000	0.000	0.000	0.000
125	A	157	GLY	0	0.054	0.033	37.676	0.077	0.077	0.000	0.000	0.000	0.000
126	A	158	ALA	0	-0.002	0.011	41.291	-0.056	-0.056	0.000	0.000	0.000	0.000
127	A	159	LYS	1	0.916	0.942	41.154	7.582	7.582	0.000	0.000	0.000	0.000
128	A	160	GLY	0	-0.004	0.001	38.373	-0.037	-0.037	0.000	0.000	0.000	0.000
129	A	161	VAL	0	0.007	0.014	35.018	0.035	0.035	0.000	0.000	0.000	0.000
130	A	162	GLN	0	-0.014	-0.021	29.821	-0.390	-0.390	0.000	0.000	0.000	0.000
131	A	163	LEU	0	0.019	0.026	26.740	0.043	0.043	0.000	0.000	0.000	0.000
132	A	164	LEU	0	0.032	0.005	27.081	-0.171	-0.171	0.000	0.000	0.000	0.000
133	A	165	SER	0	0.004	-0.009	22.629	0.009	0.009	0.000	0.000	0.000	0.000
134	A	166	SER	0	-0.004	-0.004	23.563	-0.347	-0.347	0.000	0.000	0.000	0.000
135	A	167	TYR	0	0.039	0.015	25.899	-0.139	-0.139	0.000	0.000	0.000	0.000
136	A	168	ILE	0	-0.013	-0.021	21.043	-0.145	-0.145	0.000	0.000	0.000	0.000
137	A	169	THR	0	-0.057	-0.046	20.687	-0.284	-0.284	0.000	0.000	0.000	0.000
138	A	170	GLU	-1	-0.922	-0.953	22.780	-10.927	-10.927	0.000	0.000	0.000	0.000
139	A	171	GLU	-1	-0.823	-0.874	24.935	-10.794	-10.794	0.000	0.000	0.000	0.000
140	A	172	LEU	0	-0.063	-0.046	19.933	0.036	0.036	0.000	0.000	0.000	0.000
141	A	173	GLY	0	-0.013	0.008	19.834	-0.537	-0.537	0.000	0.000	0.000	0.000
142	A	174	ILE	0	-0.017	0.008	16.326	-0.553	-0.553	0.000	0.000	0.000	0.000
143	A	175	GLN	0	-0.019	-0.008	15.572	1.233	1.233	0.000	0.000	0.000	0.000
144	A	176	CYS	0	-0.064	-0.027	16.571	-1.139	-1.139	0.000	0.000	0.000	0.000
145	A	177	GLY	0	0.031	0.019	17.933	0.657	0.657	0.000	0.000	0.000	0.000
146	A	178	ALA	0	-0.008	-0.007	19.308	0.332	0.332	0.000	0.000	0.000	0.000
147	A	179	LEU	0	0.013	-0.001	18.888	-0.557	-0.557	0.000	0.000	0.000	0.000
148	A	180	SER	0	0.032	0.013	22.109	0.584	0.584	0.000	0.000	0.000	0.000
149	A	181	GLY	0	0.049	0.017	24.997	-0.456	-0.456	0.000	0.000	0.000	0.000
150	A	182	ALA	0	0.011	0.024	27.335	0.277	0.277	0.000	0.000	0.000	0.000
151	A	183	ASN	0	-0.066	-0.044	25.595	0.016	0.016	0.000	0.000	0.000	0.000
152	A	184	ILE	0	0.033	0.016	29.335	0.140	0.140	0.000	0.000	0.000	0.000
153	A	185	ALA	0	-0.015	-0.002	27.454	-0.138	-0.138	0.000	0.000	0.000	0.000
154	A	186	THR	0	0.058	0.012	28.128	-0.198	-0.198	0.000	0.000	0.000	0.000
155	A	187	GLU	-1	-0.894	-0.942	30.516	-9.761	-9.761	0.000	0.000	0.000	0.000
156	A	188	VAL	0	0.003	0.003	23.865	-0.134	-0.134	0.000	0.000	0.000	0.000
157	A	189	ALA	0	-0.024	-0.011	25.733	-0.383	-0.383	0.000	0.000	0.000	0.000
158	A	190	GLN	0	-0.075	-0.043	26.891	0.035	0.035	0.000	0.000	0.000	0.000
159	A	191	GLU	-1	-0.886	-0.929	24.651	-12.893	-12.893	0.000	0.000	0.000	0.000
160	A	192	HIS	0	-0.065	-0.033	27.226	0.465	0.465	0.000	0.000	0.000	0.000
161	A	193	TRP	0	-0.052	-0.035	26.450	-0.028	-0.028	0.000	0.000	0.000	0.000
162	A	194	SER	0	0.007	0.014	26.932	0.289	0.289	0.000	0.000	0.000	0.000
163	A	195	GLU	-1	-0.883	-0.946	24.873	-12.451	-12.451	0.000	0.000	0.000	0.000
164	A	196	THR	0	-0.083	-0.035	21.481	0.494	0.494	0.000	0.000	0.000	0.000
165	A	197	THR	0	-0.008	-0.027	22.500	-0.176	-0.176	0.000	0.000	0.000	0.000
166	A	198	VAL	0	-0.027	-0.016	16.749	0.035	0.035	0.000	0.000	0.000	0.000
167	A	199	ALA	0	0.001	0.011	20.016	-0.085	-0.085	0.000	0.000	0.000	0.000
168	A	200	TYR	0	0.012	-0.023	12.212	0.112	0.112	0.000	0.000	0.000	0.000
169	A	201	HIS	0	0.036	0.027	17.820	-0.076	-0.076	0.000	0.000	0.000	0.000
170	A	202	ILE	0	0.002	0.012	14.106	-0.931	-0.931	0.000	0.000	0.000	0.000
171	A	203	PRO	0	-0.021	0.009	14.020	1.249	1.249	0.000	0.000	0.000	0.000
172	A	204	LYS	1	0.972	0.955	16.031	14.234	14.234	0.000	0.000	0.000	0.000
173	A	205	ASP	-1	-0.828	-0.886	14.256	-21.284	-21.284	0.000	0.000	0.000	0.000
174	A	206	PHE	0	0.016	0.020	9.840	-1.943	-1.943	0.000	0.000	0.000	0.000
175	A	207	ARG	1	0.860	0.916	8.061	31.818	31.818	0.000	0.000	0.000	0.000
176	A	208	GLY	0	-0.016	0.002	9.204	-0.447	-0.447	0.000	0.000	0.000	0.000
177	A	209	GLU	-1	-0.822	-0.923	5.046	-47.572	-47.572	0.000	0.000	0.000	0.000
178	A	210	GLY	0	-0.024	-0.015	2.285	-0.834	-0.722	1.911	-0.909	-1.114	-0.001
179	A	211	LYS	1	0.913	0.968	1.890	9.345	8.450	8.330	-3.401	-4.033	-0.067
180	A	212	ASP	-1	-0.749	-0.854	4.697	-24.336	-24.244	-0.001	-0.014	-0.077	0.000
181	A	213	VAL	0	0.015	0.010	6.438	-3.938	-3.938	0.000	0.000	0.000	0.000
182	A	214	ASP	-1	-0.795	-0.913	8.805	-27.293	-27.293	0.000	0.000	0.000	0.000
183	A	215	HIS	0	0.032	-0.011	11.440	-0.821	-0.821	0.000	0.000	0.000	0.000
184	A	216	LYS	1	0.847	0.931	8.956	32.481	32.481	0.000	0.000	0.000	0.000
185	A	217	VAL	0	-0.011	0.000	6.594	0.084	0.084	0.000	0.000	0.000	0.000
186	A	218	LEU	0	0.030	0.007	9.171	0.715	0.715	0.000	0.000	0.000	0.000
187	A	219	LYS	1	0.860	0.940	12.567	18.464	18.464	0.000	0.000	0.000	0.000
188	A	220	ALA	0	-0.020	-0.018	9.587	1.179	1.179	0.000	0.000	0.000	0.000
189	A	221	LEU	0	-0.003	0.010	10.709	0.235	0.235	0.000	0.000	0.000	0.000
190	A	222	PHE	0	0.006	-0.009	12.017	1.042	1.042	0.000	0.000	0.000	0.000
191	A	223	HIS	0	0.033	0.028	15.557	1.081	1.081	0.000	0.000	0.000	0.000
192	A	224	ARG	1	0.811	0.902	16.879	16.659	16.659	0.000	0.000	0.000	0.000
193	A	225	PRO	0	-0.045	-0.037	19.637	0.478	0.478	0.000	0.000	0.000	0.000
194	A	226	TYR	0	0.004	-0.022	21.251	0.483	0.483	0.000	0.000	0.000	0.000
195	A	227	PHE	0	0.033	0.014	20.234	0.390	0.390	0.000	0.000	0.000	0.000
196	A	228	HIS	0	-0.044	0.009	20.979	-0.593	-0.593	0.000	0.000	0.000	0.000
197	A	229	VAL	0	0.040	0.011	17.204	0.239	0.239	0.000	0.000	0.000	0.000
198	A	230	SER	0	-0.054	-0.041	19.559	-0.761	-0.761	0.000	0.000	0.000	0.000
199	A	231	VAL	0	-0.046	-0.036	15.695	-0.369	-0.369	0.000	0.000	0.000	0.000
200	A	232	ILE	0	0.016	0.020	18.995	0.103	0.103	0.000	0.000	0.000	0.000
201	A	233	GLU	-1	-0.844	-0.936	19.532	-15.826	-15.826	0.000	0.000	0.000	0.000
202	A	234	ASP	-1	-0.740	-0.823	21.105	-11.727	-11.727	0.000	0.000	0.000	0.000
203	A	235	VAL	0	0.004	-0.010	21.399	0.139	0.139	0.000	0.000	0.000	0.000
204	A	236	ALA	0	0.028	0.032	24.090	0.216	0.216	0.000	0.000	0.000	0.000
205	A	237	GLY	0	0.057	0.026	27.903	0.276	0.276	0.000	0.000	0.000	0.000
206	A	238	ILE	0	-0.005	-0.015	23.156	0.296	0.296	0.000	0.000	0.000	0.000
207	A	239	SER	0	-0.061	-0.029	26.456	0.015	0.015	0.000	0.000	0.000	0.000
208	A	240	ILE	0	-0.008	0.007	28.598	0.275	0.275	0.000	0.000	0.000	0.000
209	A	241	CYS	0	-0.027	0.003	30.896	0.422	0.422	0.000	0.000	0.000	0.000
210	A	242	GLY	0	0.003	0.002	30.993	0.255	0.255	0.000	0.000	0.000	0.000
211	A	243	ALA	0	-0.008	-0.007	31.878	0.153	0.153	0.000	0.000	0.000	0.000
212	A	244	LEU	0	0.067	0.030	34.974	0.285	0.285	0.000	0.000	0.000	0.000
213	A	245	LYS	1	0.786	0.894	32.905	9.820	9.820	0.000	0.000	0.000	0.000
214	A	246	ASN	0	-0.090	-0.043	35.393	0.222	0.222	0.000	0.000	0.000	0.000
215	A	247	VAL	0	0.034	0.022	39.301	0.205	0.205	0.000	0.000	0.000	0.000
216	A	248	VAL	0	0.027	0.027	40.561	0.200	0.200	0.000	0.000	0.000	0.000
217	A	249	ALA	0	0.015	-0.006	40.839	0.189	0.189	0.000	0.000	0.000	0.000
218	A	250	LEU	0	-0.043	-0.016	42.869	0.133	0.133	0.000	0.000	0.000	0.000
219	A	251	GLY	0	0.074	0.043	45.925	0.178	0.178	0.000	0.000	0.000	0.000
220	A	252	CYS	0	-0.062	-0.016	44.648	0.093	0.093	0.000	0.000	0.000	0.000
221	A	253	GLY	0	0.035	0.018	46.864	0.128	0.128	0.000	0.000	0.000	0.000
222	A	254	PHE	0	0.038	-0.015	48.514	0.145	0.145	0.000	0.000	0.000	0.000
223	A	255	VAL	0	0.009	0.004	49.990	0.157	0.157	0.000	0.000	0.000	0.000
224	A	256	GLU	-1	-0.831	-0.892	46.867	-6.894	-6.894	0.000	0.000	0.000	0.000
225	A	257	GLY	0	-0.012	-0.006	51.559	0.090	0.090	0.000	0.000	0.000	0.000
226	A	258	LEU	0	-0.043	-0.013	53.808	0.146	0.146	0.000	0.000	0.000	0.000
227	A	259	GLY	0	-0.033	-0.007	55.126	0.114	0.114	0.000	0.000	0.000	0.000
228	A	260	TRP	0	-0.043	-0.027	53.883	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	261	GLY	0	0.010	0.014	51.826	-0.020	-0.020	0.000	0.000	0.000	0.000
230	A	262	ASN	0	0.024	-0.006	47.151	0.039	0.039	0.000	0.000	0.000	0.000
231	A	263	ASN	0	0.005	-0.001	48.153	-0.185	-0.185	0.000	0.000	0.000	0.000
232	A	264	ALA	0	0.058	0.037	49.652	-0.061	-0.061	0.000	0.000	0.000	0.000
233	A	265	SER	0	0.014	-0.017	46.260	-0.122	-0.122	0.000	0.000	0.000	0.000
234	A	266	ALA	0	0.008	-0.005	44.800	-0.148	-0.148	0.000	0.000	0.000	0.000
235	A	267	ALA	0	-0.021	-0.002	45.271	-0.122	-0.122	0.000	0.000	0.000	0.000
236	A	268	ILE	0	0.035	0.015	45.376	-0.054	-0.054	0.000	0.000	0.000	0.000
237	A	269	GLN	0	-0.004	-0.021	41.514	-0.293	-0.293	0.000	0.000	0.000	0.000
238	A	270	ARG	1	0.785	0.890	41.755	6.680	6.680	0.000	0.000	0.000	0.000
239	A	271	VAL	0	0.010	0.007	42.798	-0.134	-0.134	0.000	0.000	0.000	0.000
240	A	272	GLY	0	0.047	0.009	42.107	-0.081	-0.081	0.000	0.000	0.000	0.000
241	A	273	LEU	0	-0.024	-0.020	35.754	-0.177	-0.177	0.000	0.000	0.000	0.000
242	A	274	GLY	0	0.013	0.008	38.598	-0.188	-0.188	0.000	0.000	0.000	0.000
243	A	275	GLU	-1	-0.772	-0.903	40.632	-7.244	-7.244	0.000	0.000	0.000	0.000
244	A	276	ILE	0	-0.016	-0.020	35.161	-0.116	-0.116	0.000	0.000	0.000	0.000
245	A	277	ILE	0	-0.016	-0.003	35.501	-0.208	-0.208	0.000	0.000	0.000	0.000
246	A	278	ARG	1	0.810	0.907	36.951	7.205	7.205	0.000	0.000	0.000	0.000
247	A	279	PHE	0	0.031	0.010	36.254	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	280	GLY	0	0.010	-0.013	34.300	-0.101	-0.101	0.000	0.000	0.000	0.000
249	A	281	GLN	0	-0.084	-0.061	34.641	-0.166	-0.166	0.000	0.000	0.000	0.000
250	A	282	MET	0	-0.023	0.014	36.014	0.049	0.049	0.000	0.000	0.000	0.000
251	A	283	PHE	0	-0.014	-0.017	36.255	0.074	0.074	0.000	0.000	0.000	0.000
252	A	284	PHE	0	-0.043	-0.032	30.824	-0.253	-0.253	0.000	0.000	0.000	0.000
253	A	285	PRO	0	0.017	0.007	32.023	-0.260	-0.260	0.000	0.000	0.000	0.000
254	A	286	GLU	-1	-0.948	-0.966	28.140	-10.664	-10.664	0.000	0.000	0.000	0.000
255	A	287	SER	0	-0.118	-0.054	28.767	-0.277	-0.277	0.000	0.000	0.000	0.000
256	A	288	ARG	1	0.869	0.912	25.964	11.905	11.905	0.000	0.000	0.000	0.000
257	A	289	GLU	-1	-0.816	-0.908	30.607	-8.802	-8.802	0.000	0.000	0.000	0.000
258	A	290	GLU	-1	-0.841	-0.914	29.539	-10.444	-10.444	0.000	0.000	0.000	0.000
259	A	291	THR	0	-0.070	-0.055	27.012	-0.212	-0.212	0.000	0.000	0.000	0.000
260	A	292	TYR	0	0.008	-0.012	29.068	0.008	0.008	0.000	0.000	0.000	0.000
261	A	293	TYR	0	-0.026	-0.024	32.314	0.106	0.106	0.000	0.000	0.000	0.000
262	A	294	GLN	0	-0.039	-0.020	29.207	-0.168	-0.168	0.000	0.000	0.000	0.000
263	A	295	GLU	-1	-0.745	-0.818	24.346	-13.609	-13.609	0.000	0.000	0.000	0.000
264	A	296	SER	0	0.013	0.006	26.103	0.539	0.539	0.000	0.000	0.000	0.000
265	A	297	ALA	0	-0.046	-0.042	26.403	0.351	0.351	0.000	0.000	0.000	0.000
266	A	298	GLY	0	0.064	0.040	28.394	0.206	0.206	0.000	0.000	0.000	0.000
267	A	299	VAL	0	-0.014	-0.015	31.605	0.197	0.197	0.000	0.000	0.000	0.000
268	A	300	ALA	0	0.017	0.023	31.111	0.262	0.262	0.000	0.000	0.000	0.000
269	A	301	ASP	-1	-0.756	-0.878	30.805	-10.117	-10.117	0.000	0.000	0.000	0.000
270	A	302	LEU	0	-0.017	0.014	32.841	0.259	0.259	0.000	0.000	0.000	0.000
271	A	303	ILE	0	0.040	0.026	36.216	0.240	0.240	0.000	0.000	0.000	0.000
272	A	304	THR	0	0.004	-0.003	33.599	0.232	0.232	0.000	0.000	0.000	0.000
273	A	305	THR	0	-0.068	-0.039	35.591	0.120	0.120	0.000	0.000	0.000	0.000
274	A	306	CYS	0	-0.068	-0.034	37.968	0.248	0.248	0.000	0.000	0.000	0.000
275	A	307	ALA	0	-0.001	0.014	40.066	0.222	0.222	0.000	0.000	0.000	0.000
276	A	308	GLY	0	-0.026	-0.029	40.381	0.270	0.270	0.000	0.000	0.000	0.000
277	A	309	GLY	0	0.043	0.027	39.359	-0.269	-0.269	0.000	0.000	0.000	0.000
278	A	310	ARG	1	0.842	0.907	36.677	8.765	8.765	0.000	0.000	0.000	0.000
279	A	311	ASN	0	0.044	0.018	38.849	0.235	0.235	0.000	0.000	0.000	0.000
280	A	312	VAL	0	0.069	0.049	42.602	0.189	0.189	0.000	0.000	0.000	0.000
281	A	313	LYS	1	0.852	0.923	44.445	7.243	7.243	0.000	0.000	0.000	0.000
282	A	314	VAL	0	0.015	0.008	46.109	0.168	0.168	0.000	0.000	0.000	0.000
283	A	315	ALA	0	0.052	0.028	47.400	0.160	0.160	0.000	0.000	0.000	0.000
284	A	316	ARG	1	0.829	0.907	45.264	7.134	7.134	0.000	0.000	0.000	0.000
285	A	317	LEU	0	-0.028	0.006	50.554	0.147	0.147	0.000	0.000	0.000	0.000
286	A	318	MET	0	0.017	0.038	51.168	0.067	0.067	0.000	0.000	0.000	0.000
287	A	319	ALA	0	-0.010	0.002	53.387	0.133	0.133	0.000	0.000	0.000	0.000
288	A	320	THR	0	-0.093	-0.052	54.190	0.119	0.119	0.000	0.000	0.000	0.000
289	A	321	SER	0	-0.083	-0.062	56.078	0.114	0.114	0.000	0.000	0.000	0.000
290	A	322	GLY	0	-0.016	0.001	57.665	0.112	0.112	0.000	0.000	0.000	0.000
291	A	323	LYS	1	0.744	0.859	56.000	5.765	5.765	0.000	0.000	0.000	0.000
292	A	324	ASP	-1	-0.830	-0.916	54.870	-5.870	-5.870	0.000	0.000	0.000	0.000
293	A	325	ALA	0	0.028	-0.003	49.711	-0.062	-0.062	0.000	0.000	0.000	0.000
294	A	326	TRP	0	0.055	0.007	47.791	-0.021	-0.021	0.000	0.000	0.000	0.000
295	A	327	GLU	-1	-0.868	-0.909	50.990	-5.734	-5.734	0.000	0.000	0.000	0.000
296	A	328	CYS	0	-0.024	-0.005	51.154	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	329	GLU	-1	-0.820	-0.921	45.048	-7.339	-7.339	0.000	0.000	0.000	0.000
298	A	330	LYS	1	0.854	0.922	48.221	6.485	6.485	0.000	0.000	0.000	0.000
299	A	331	GLU	-1	-0.863	-0.924	50.370	-5.931	-5.931	0.000	0.000	0.000	0.000
300	A	332	LEU	0	-0.032	-0.005	48.120	-0.036	-0.036	0.000	0.000	0.000	0.000
301	A	333	LEU	0	-0.040	-0.021	43.381	-0.178	-0.178	0.000	0.000	0.000	0.000
302	A	334	ASN	0	0.006	0.022	45.055	-0.284	-0.284	0.000	0.000	0.000	0.000
303	A	335	GLY	0	0.004	-0.011	45.041	0.164	0.164	0.000	0.000	0.000	0.000
304	A	336	GLN	0	-0.035	0.000	39.816	-0.354	-0.354	0.000	0.000	0.000	0.000
305	A	337	SER	0	0.066	0.027	41.225	0.172	0.172	0.000	0.000	0.000	0.000
306	A	338	ALA	0	-0.069	-0.030	40.823	-0.274	-0.274	0.000	0.000	0.000	0.000
307	A	339	GLN	0	0.050	0.014	37.108	0.208	0.208	0.000	0.000	0.000	0.000
308	A	340	GLY	0	0.045	0.041	40.327	0.023	0.023	0.000	0.000	0.000	0.000
309	A	341	LEU	0	0.016	0.002	42.173	0.105	0.105	0.000	0.000	0.000	0.000
310	A	342	ILE	0	-0.023	0.014	41.726	0.183	0.183	0.000	0.000	0.000	0.000
311	A	343	THR	0	0.001	-0.027	38.266	0.025	0.025	0.000	0.000	0.000	0.000
312	A	344	CYS	0	-0.071	-0.026	41.215	0.052	0.052	0.000	0.000	0.000	0.000
313	A	345	LYS	1	0.901	0.943	44.312	6.908	6.908	0.000	0.000	0.000	0.000
314	A	346	GLU	-1	-0.887	-0.928	39.263	-8.347	-8.347	0.000	0.000	0.000	0.000
315	A	347	VAL	0	-0.003	-0.016	39.889	-0.026	-0.026	0.000	0.000	0.000	0.000
316	A	348	HIS	0	-0.016	-0.006	42.294	-0.038	-0.038	0.000	0.000	0.000	0.000
317	A	349	GLU	-1	-0.817	-0.904	44.653	-7.102	-7.102	0.000	0.000	0.000	0.000
318	A	350	TRP	0	-0.050	-0.007	39.091	0.051	0.051	0.000	0.000	0.000	0.000
319	A	351	LEU	0	0.021	0.010	42.788	0.002	0.002	0.000	0.000	0.000	0.000
320	A	352	GLU	-1	-0.887	-0.942	45.271	-6.342	-6.342	0.000	0.000	0.000	0.000
321	A	353	THR	0	-0.123	-0.075	44.512	0.084	0.084	0.000	0.000	0.000	0.000
322	A	354	CYS	0	-0.061	-0.023	42.850	-0.034	-0.034	0.000	0.000	0.000	0.000
323	A	355	GLY	0	-0.053	-0.014	45.549	0.040	0.040	0.000	0.000	0.000	0.000
324	A	356	SER	0	-0.010	-0.029	45.369	0.066	0.066	0.000	0.000	0.000	0.000
325	A	357	VAL	0	-0.016	-0.016	46.802	-0.102	-0.102	0.000	0.000	0.000	0.000
326	A	358	GLU	-1	-0.934	-0.969	48.672	-6.097	-6.097	0.000	0.000	0.000	0.000
327	A	359	ASP	-1	-0.872	-0.902	45.341	-6.977	-6.977	0.000	0.000	0.000	0.000
328	A	360	PHE	0	-0.064	-0.041	41.193	-0.204	-0.204	0.000	0.000	0.000	0.000
329	A	361	PRO	0	0.084	0.054	46.341	0.009	0.009	0.000	0.000	0.000	0.000
330	A	362	LEU	0	-0.027	-0.011	44.647	0.082	0.082	0.000	0.000	0.000	0.000
331	A	363	PHE	0	-0.038	-0.041	39.937	-0.016	-0.016	0.000	0.000	0.000	0.000
332	A	364	GLU	-1	-0.822	-0.892	45.790	-6.215	-6.215	0.000	0.000	0.000	0.000
333	A	365	ALA	0	0.022	0.007	49.091	0.093	0.093	0.000	0.000	0.000	0.000
334	A	366	VAL	0	-0.048	-0.029	45.951	0.082	0.082	0.000	0.000	0.000	0.000
335	A	367	TYR	0	0.002	0.000	47.689	0.034	0.034	0.000	0.000	0.000	0.000
336	A	368	GLN	0	-0.026	-0.035	49.288	0.147	0.147	0.000	0.000	0.000	0.000
337	A	369	ILE	0	-0.061	-0.023	51.955	0.155	0.155	0.000	0.000	0.000	0.000
338	A	370	VAL	0	-0.065	-0.026	48.077	0.041	0.041	0.000	0.000	0.000	0.000
339	A	371	TYR	0	-0.061	-0.067	46.770	0.034	0.034	0.000	0.000	0.000	0.000
340	A	372	ASN	0	-0.041	-0.008	52.911	0.151	0.151	0.000	0.000	0.000	0.000
341	A	373	ASN	0	-0.009	-0.006	55.972	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	374	TYR	0	0.024	0.017	56.130	0.141	0.141	0.000	0.000	0.000	0.000
343	A	375	PRO	0	-0.019	-0.020	57.802	-0.047	-0.047	0.000	0.000	0.000	0.000
344	A	376	MET	0	-0.010	0.029	53.825	0.041	0.041	0.000	0.000	0.000	0.000
345	A	377	LYS	1	0.924	0.930	55.813	5.193	5.193	0.000	0.000	0.000	0.000
346	A	378	ASN	0	-0.058	-0.044	58.097	0.024	0.024	0.000	0.000	0.000	0.000
347	A	379	LEU	0	0.017	0.021	50.131	-0.041	-0.041	0.000	0.000	0.000	0.000
348	A	380	PRO	0	-0.019	-0.021	53.628	-0.083	-0.083	0.000	0.000	0.000	0.000
349	A	381	ASP	-1	-0.781	-0.885	54.859	-5.614	-5.614	0.000	0.000	0.000	0.000
350	A	382	MET	0	-0.066	-0.025	53.896	0.008	0.008	0.000	0.000	0.000	0.000
351	A	383	ILE	0	-0.054	-0.024	49.429	-0.118	-0.118	0.000	0.000	0.000	0.000
352	A	384	GLU	-1	-0.982	-0.974	51.858	-5.698	-5.698	0.000	0.000	0.000	0.000
353	A	385	GLU	-1	-0.888	-0.919	48.837	-6.691	-6.691	0.000	0.000	0.000	0.000

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