FMO DATABASE

FMODB ID: NN9YQ

Calculation Name: 3G6S-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3G6S

Chain ID: A

ChEMBL ID:

UniProt ID: A6KY15

Base Structure: X-ray

Registration Date: 2023-09-21

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	261
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3786893.537284
FMO2-HF: Nuclear repulsion	3682099.506397
FMO2-HF: Total energy	-104794.030887
FMO2-MP2: Total energy	-105099.808385

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:1:LYS)

Summations of interaction energy for fragment #1(A:1: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.
-208.197	-205.938	13.734	-8.297	-7.696	-0.079

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.871 / q_NPA : 0.921

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	3	ASP	-1	-0.804	-0.873	3.897	-31.812	-30.248	-0.011	-0.653	-0.900	0.000
4	A	4	VAL	0	-0.036	-0.024	6.099	0.213	0.213	0.000	0.000	0.000	0.000
5	A	5	ARG	1	0.852	0.919	9.665	19.601	19.601	0.000	0.000	0.000	0.000
6	A	6	TRP	0	0.047	0.015	12.192	0.375	0.375	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.014	-0.001	14.553	0.560	0.560	0.000	0.000	0.000	0.000
8	A	8	THR	0	-0.007	-0.001	18.268	-0.221	-0.221	0.000	0.000	0.000	0.000
9	A	9	PHE	0	-0.023	-0.022	21.577	0.159	0.159	0.000	0.000	0.000	0.000
10	A	10	ASN	0	0.018	0.007	25.061	0.061	0.061	0.000	0.000	0.000	0.000
11	A	11	ILE	0	-0.024	-0.003	27.993	0.145	0.145	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.853	0.937	30.302	8.369	8.369	0.000	0.000	0.000	0.000
13	A	13	TYR	0	-0.013	-0.006	33.890	0.058	0.058	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.836	-0.914	36.126	-7.906	-7.906	0.000	0.000	0.000	0.000
15	A	15	ASN	0	0.021	-0.004	38.523	0.230	0.230	0.000	0.000	0.000	0.000
16	A	16	PRO	0	-0.015	-0.001	41.757	0.005	0.005	0.000	0.000	0.000	0.000
17	A	17	GLN	0	0.002	0.000	44.636	-0.016	-0.016	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.733	-0.822	39.589	-7.643	-7.643	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.049	-0.030	42.904	0.027	0.027	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.010	-0.013	42.877	-0.118	-0.118	0.000	0.000	0.000	0.000
21	A	21	ASN	0	0.021	0.020	38.794	-0.290	-0.290	0.000	0.000	0.000	0.000
22	A	22	ASN	0	-0.070	-0.043	38.498	-0.258	-0.258	0.000	0.000	0.000	0.000
23	A	23	TRP	0	0.027	0.003	30.672	-0.134	-0.134	0.000	0.000	0.000	0.000
24	A	24	GLN	0	-0.022	-0.025	36.393	-0.245	-0.245	0.000	0.000	0.000	0.000
25	A	25	TYR	0	-0.079	-0.025	38.654	0.061	0.061	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.749	0.839	33.104	8.919	8.919	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.808	0.913	32.742	8.433	8.433	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.857	-0.930	31.246	-9.659	-9.659	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.857	0.934	30.626	8.362	8.362	0.000	0.000	0.000	0.000
30	A	30	VAL	0	0.015	0.012	27.540	-0.362	-0.362	0.000	0.000	0.000	0.000
31	A	31	CYS	0	-0.059	-0.037	26.727	-0.514	-0.514	0.000	0.000	0.000	0.000
32	A	32	GLN	0	-0.077	-0.066	26.022	-0.406	-0.406	0.000	0.000	0.000	0.000
33	A	33	PHE	0	0.078	0.042	22.591	-0.500	-0.500	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.008	-0.007	21.277	-0.545	-0.545	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.856	0.951	20.835	11.328	11.328	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.846	-0.912	21.278	-12.409	-12.409	0.000	0.000	0.000	0.000
37	A	37	HIS	1	0.846	0.930	19.272	13.300	13.300	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.952	-0.975	16.430	-18.813	-18.813	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.015	0.003	15.848	-1.077	-1.077	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.774	-0.857	12.075	-23.963	-23.963	0.000	0.000	0.000	0.000
41	A	41	ILE	0	-0.050	-0.041	13.311	0.090	0.090	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.001	0.001	16.543	0.129	0.129	0.000	0.000	0.000	0.000
43	A	43	GLY	0	-0.014	0.018	19.704	0.246	0.246	0.000	0.000	0.000	0.000
44	A	44	MET	0	-0.017	-0.009	21.905	0.352	0.352	0.000	0.000	0.000	0.000
45	A	45	GLN	0	0.004	-0.007	24.320	0.240	0.240	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.784	-0.888	28.851	-8.858	-8.858	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.013	0.006	28.551	0.060	0.060	0.000	0.000	0.000	0.000
48	A	48	LEU	0	0.046	0.023	32.028	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	49	HIS	0	0.062	0.039	34.340	-0.310	-0.310	0.000	0.000	0.000	0.000
50	A	50	ASN	0	-0.055	-0.044	34.607	-0.242	-0.242	0.000	0.000	0.000	0.000
51	A	51	GLN	0	0.107	0.069	32.855	-0.014	-0.014	0.000	0.000	0.000	0.000
52	A	52	PHE	0	0.035	0.020	26.809	-0.336	-0.336	0.000	0.000	0.000	0.000
53	A	53	GLN	0	-0.027	-0.027	30.180	-0.553	-0.553	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.784	-0.874	31.974	-9.148	-9.148	0.000	0.000	0.000	0.000
55	A	55	LEU	0	0.022	0.004	27.251	-0.137	-0.137	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.784	0.875	25.456	11.628	11.628	0.000	0.000	0.000	0.000
57	A	57	ALA	0	-0.052	-0.009	28.315	-0.174	-0.174	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.036	0.016	29.404	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.041	-0.011	23.837	-0.249	-0.249	0.000	0.000	0.000	0.000
60	A	60	PRO	0	0.044	0.026	24.360	-0.485	-0.485	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.873	-0.926	20.333	-15.606	-15.606	0.000	0.000	0.000	0.000
62	A	62	TYR	0	-0.042	-0.037	18.788	-0.750	-0.750	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.854	-0.908	20.616	-12.406	-12.406	0.000	0.000	0.000	0.000
64	A	64	GLY	0	-0.001	0.004	21.661	-0.462	-0.462	0.000	0.000	0.000	0.000
65	A	65	ILE	0	-0.039	-0.015	19.506	0.345	0.345	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.049	0.004	24.129	-0.102	-0.102	0.000	0.000	0.000	0.000
67	A	67	VAL	0	-0.035	-0.006	27.342	0.090	0.090	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.014	0.008	31.126	-0.082	-0.082	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.837	0.911	33.664	8.829	8.829	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.838	-0.930	34.917	-8.120	-8.120	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.770	-0.890	37.849	-8.210	-8.210	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.023	0.013	34.393	0.055	0.055	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.764	0.870	34.039	8.111	8.111	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.027	-0.019	34.013	-0.214	-0.214	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.025	-0.001	36.345	0.054	0.054	0.000	0.000	0.000	0.000
76	A	76	GLY	0	0.074	0.041	37.394	-0.142	-0.142	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.873	-0.942	33.280	-9.085	-9.085	0.000	0.000	0.000	0.000
78	A	78	TYR	0	-0.024	-0.018	29.523	-0.044	-0.044	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.025	0.008	27.776	0.106	0.106	0.000	0.000	0.000	0.000
80	A	80	PRO	0	-0.021	0.009	25.896	-0.358	-0.358	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.008	0.004	19.311	-0.244	-0.244	0.000	0.000	0.000	0.000
82	A	82	PHE	0	-0.004	-0.012	21.614	0.220	0.220	0.000	0.000	0.000	0.000
83	A	83	TYR	0	0.001	-0.006	16.039	-0.719	-0.719	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.823	0.884	14.872	18.578	18.578	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.820	0.906	15.505	12.810	12.810	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.830	-0.893	15.388	-20.413	-20.413	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.884	0.940	10.946	24.722	24.722	0.000	0.000	0.000	0.000
88	A	88	TYR	0	0.025	-0.002	9.370	-1.428	-1.428	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.836	-0.904	12.600	-19.975	-19.975	0.000	0.000	0.000	0.000
90	A	90	VAL	0	0.029	0.020	14.128	-1.001	-1.001	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.038	-0.016	12.983	0.412	0.412	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.863	-0.935	17.012	-13.561	-13.561	0.000	0.000	0.000	0.000
93	A	93	SER	0	-0.014	-0.013	19.339	-0.820	-0.820	0.000	0.000	0.000	0.000
94	A	94	ASN	0	-0.005	0.021	21.997	0.629	0.629	0.000	0.000	0.000	0.000
95	A	95	THR	0	-0.041	-0.032	25.111	-0.253	-0.253	0.000	0.000	0.000	0.000
96	A	96	PHE	0	-0.014	-0.004	25.387	0.051	0.051	0.000	0.000	0.000	0.000
97	A	97	TRP	0	0.008	-0.003	30.233	-0.194	-0.194	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.059	-0.031	29.238	-0.102	-0.102	0.000	0.000	0.000	0.000
99	A	99	ALA	0	0.000	-0.003	33.235	0.261	0.261	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.833	-0.920	35.600	-8.124	-8.124	0.000	0.000	0.000	0.000
101	A	101	ASN	0	-0.042	-0.025	36.669	-0.223	-0.223	0.000	0.000	0.000	0.000
102	A	102	PRO	0	0.037	0.024	31.535	0.046	0.046	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.892	-0.947	31.473	-10.182	-10.182	0.000	0.000	0.000	0.000
104	A	104	SER	0	-0.073	-0.036	33.996	0.221	0.221	0.000	0.000	0.000	0.000
105	A	105	VAL	0	-0.016	-0.012	36.147	-0.009	-0.009	0.000	0.000	0.000	0.000
106	A	106	GLY	0	0.005	0.005	36.989	0.242	0.242	0.000	0.000	0.000	0.000
107	A	107	MET	0	-0.108	-0.028	38.090	0.141	0.141	0.000	0.000	0.000	0.000
108	A	108	MET	0	-0.018	-0.002	37.943	-0.196	-0.196	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.027	0.001	38.801	0.115	0.115	0.000	0.000	0.000	0.000
110	A	110	TRP	0	0.004	-0.016	34.318	-0.169	-0.169	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.895	-0.923	39.893	-7.453	-7.453	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.048	-0.008	38.030	0.027	0.027	0.000	0.000	0.000	0.000
113	A	113	VAL	0	-0.004	-0.010	39.759	0.193	0.193	0.000	0.000	0.000	0.000
114	A	114	CYS	0	-0.077	-0.042	38.264	0.121	0.121	0.000	0.000	0.000	0.000
115	A	115	VAL	0	0.030	0.017	36.704	-0.121	-0.121	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.817	0.923	32.781	8.699	8.699	0.000	0.000	0.000	0.000
117	A	117	ILE	0	0.024	0.008	29.996	0.103	0.103	0.000	0.000	0.000	0.000
118	A	118	ALA	0	0.029	0.020	25.744	-0.144	-0.144	0.000	0.000	0.000	0.000
119	A	119	THR	0	-0.046	-0.018	24.009	0.389	0.389	0.000	0.000	0.000	0.000
120	A	120	TRP	0	0.010	-0.003	20.257	-0.669	-0.669	0.000	0.000	0.000	0.000
121	A	121	ALA	0	0.006	-0.008	18.231	0.430	0.430	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.863	0.947	15.583	15.273	15.273	0.000	0.000	0.000	0.000
123	A	123	PHE	0	0.013	0.002	12.401	0.216	0.216	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.820	0.895	8.993	22.909	22.909	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.739	-0.859	6.184	-44.261	-44.261	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.750	0.866	7.335	18.463	18.463	0.000	0.000	0.000	0.000
127	A	127	ALA	0	0.006	0.008	6.945	2.407	2.407	0.000	0.000	0.000	0.000
128	A	128	THR	0	-0.138	-0.086	1.836	-9.786	-11.167	4.770	-1.544	-1.845	-0.007
129	A	129	GLY	0	-0.010	-0.001	3.169	-9.224	-7.737	0.022	-0.880	-0.629	-0.008
130	A	130	LYS	1	0.828	0.927	4.480	44.319	44.474	-0.001	-0.011	-0.143	0.000
131	A	131	ILE	0	0.005	-0.003	6.034	3.490	3.490	0.000	0.000	0.000	0.000
132	A	132	PHE	0	-0.056	-0.022	9.146	-0.955	-0.955	0.000	0.000	0.000	0.000
133	A	133	MET	0	-0.041	-0.010	11.946	0.964	0.964	0.000	0.000	0.000	0.000
134	A	134	ALA	0	0.011	0.010	15.616	-0.175	-0.175	0.000	0.000	0.000	0.000
135	A	135	VAL	0	-0.003	-0.016	17.424	0.626	0.626	0.000	0.000	0.000	0.000
136	A	136	ASN	0	-0.005	0.006	20.396	-0.353	-0.353	0.000	0.000	0.000	0.000
137	A	137	THR	0	-0.026	-0.023	22.995	0.432	0.432	0.000	0.000	0.000	0.000
138	A	138	HIS	0	0.028	0.006	26.415	-0.226	-0.226	0.000	0.000	0.000	0.000
139	A	139	PHE	0	0.030	0.016	27.619	0.198	0.198	0.000	0.000	0.000	0.000
140	A	140	ASP	-1	-0.736	-0.878	31.405	-8.009	-8.009	0.000	0.000	0.000	0.000
141	A	141	HIS	0	0.080	0.036	35.119	-0.206	-0.206	0.000	0.000	0.000	0.000
142	A	142	VAL	0	-0.050	-0.009	36.687	0.132	0.132	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.029	-0.007	38.708	0.062	0.062	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.837	-0.894	36.809	-8.208	-8.208	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.826	-0.902	36.102	-8.460	-8.460	0.000	0.000	0.000	0.000
146	A	146	ALA	0	-0.011	-0.007	35.963	-0.216	-0.216	0.000	0.000	0.000	0.000
147	A	147	ARG	1	0.802	0.898	32.483	8.039	8.039	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.804	0.886	31.487	7.909	7.909	0.000	0.000	0.000	0.000
149	A	149	GLN	0	-0.045	-0.049	31.648	-0.525	-0.525	0.000	0.000	0.000	0.000
150	A	150	SER	0	-0.028	-0.026	30.020	-0.268	-0.268	0.000	0.000	0.000	0.000
151	A	151	ALA	0	0.018	0.013	27.270	-0.455	-0.455	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.022	-0.013	26.887	-0.441	-0.441	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.075	-0.024	28.362	-0.241	-0.241	0.000	0.000	0.000	0.000
154	A	154	ILE	0	0.027	0.007	23.252	-0.365	-0.365	0.000	0.000	0.000	0.000
155	A	155	ILE	0	0.003	0.015	23.222	-0.560	-0.560	0.000	0.000	0.000	0.000
156	A	156	ARG	1	0.908	0.959	24.119	9.660	9.660	0.000	0.000	0.000	0.000
157	A	157	LYS	1	0.863	0.915	25.107	11.113	11.113	0.000	0.000	0.000	0.000
158	A	158	ILE	0	0.040	0.015	18.966	-0.513	-0.513	0.000	0.000	0.000	0.000
159	A	159	LYS	1	0.821	0.894	20.646	11.545	11.545	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.880	-0.907	22.501	-11.745	-11.745	0.000	0.000	0.000	0.000
161	A	161	ILE	0	-0.041	-0.012	18.874	-0.302	-0.302	0.000	0.000	0.000	0.000
162	A	162	VAL	0	-0.021	-0.028	14.933	-0.812	-0.812	0.000	0.000	0.000	0.000
163	A	163	GLY	0	-0.023	0.010	17.030	-0.838	-0.838	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.928	-0.971	15.493	-17.750	-17.750	0.000	0.000	0.000	0.000
165	A	165	ARG	1	0.828	0.912	12.487	18.968	18.968	0.000	0.000	0.000	0.000
166	A	166	PRO	0	-0.008	-0.008	9.280	0.744	0.744	0.000	0.000	0.000	0.000
167	A	167	ALA	0	0.037	0.011	12.205	-0.237	-0.237	0.000	0.000	0.000	0.000
168	A	168	VAL	0	-0.026	-0.002	12.728	0.094	0.094	0.000	0.000	0.000	0.000
169	A	169	VAL	0	0.001	-0.005	15.749	0.291	0.291	0.000	0.000	0.000	0.000
170	A	170	THR	0	-0.017	-0.020	18.467	0.003	0.003	0.000	0.000	0.000	0.000
171	A	171	GLY	0	0.047	0.001	20.907	0.214	0.214	0.000	0.000	0.000	0.000
172	A	172	ASP	-1	-0.764	-0.845	24.616	-9.850	-9.850	0.000	0.000	0.000	0.000
173	A	173	PHE	0	-0.031	-0.039	23.533	0.016	0.016	0.000	0.000	0.000	0.000
174	A	174	ASN	0	-0.075	-0.042	29.070	0.434	0.434	0.000	0.000	0.000	0.000
175	A	175	VAL	0	0.011	0.010	30.498	0.314	0.314	0.000	0.000	0.000	0.000
176	A	176	THR	0	0.042	0.012	30.183	-0.333	-0.333	0.000	0.000	0.000	0.000
177	A	177	ASP	-1	-0.858	-0.925	27.199	-9.924	-9.924	0.000	0.000	0.000	0.000
178	A	178	ALA	0	-0.037	-0.010	29.103	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	179	SER	0	-0.015	-0.005	31.262	0.198	0.198	0.000	0.000	0.000	0.000
180	A	180	ASP	-1	-0.753	-0.890	31.401	-8.886	-8.886	0.000	0.000	0.000	0.000
181	A	181	ALA	0	-0.007	0.016	30.624	-0.270	-0.270	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.011	-0.009	23.564	-0.377	-0.377	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.915	-0.955	26.627	-9.720	-9.720	0.000	0.000	0.000	0.000
184	A	184	THR	0	0.013	-0.012	27.715	-0.370	-0.370	0.000	0.000	0.000	0.000
185	A	185	ILE	0	-0.059	-0.030	23.743	-0.203	-0.203	0.000	0.000	0.000	0.000
186	A	186	THR	0	-0.049	-0.027	23.052	-0.624	-0.624	0.000	0.000	0.000	0.000
187	A	187	THR	0	-0.112	-0.068	23.906	-0.127	-0.127	0.000	0.000	0.000	0.000
188	A	188	ASN	0	-0.038	-0.009	24.615	0.123	0.123	0.000	0.000	0.000	0.000
189	A	189	GLU	-1	-0.846	-0.912	24.748	-12.023	-12.023	0.000	0.000	0.000	0.000
190	A	190	PHE	0	-0.011	-0.015	18.578	-0.453	-0.453	0.000	0.000	0.000	0.000
191	A	191	VAL	0	-0.001	-0.012	19.209	-0.088	-0.088	0.000	0.000	0.000	0.000
192	A	192	MET	0	0.002	0.008	18.367	-1.005	-1.005	0.000	0.000	0.000	0.000
193	A	193	LYS	1	0.915	0.959	16.233	14.592	14.592	0.000	0.000	0.000	0.000
194	A	194	ASP	-1	-0.703	-0.823	17.779	-13.104	-13.104	0.000	0.000	0.000	0.000
195	A	195	ALA	0	0.019	0.013	15.494	-0.045	-0.045	0.000	0.000	0.000	0.000
196	A	196	TYR	0	0.007	-0.038	16.849	-0.213	-0.213	0.000	0.000	0.000	0.000
197	A	197	LYS	1	0.772	0.867	19.780	11.341	11.341	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.085	-0.067	15.821	-0.135	-0.135	0.000	0.000	0.000	0.000
199	A	199	ALA	0	-0.004	0.010	14.414	-0.710	-0.710	0.000	0.000	0.000	0.000
200	A	200	ALA	0	-0.036	-0.005	13.339	0.746	0.746	0.000	0.000	0.000	0.000
201	A	201	ARG	1	0.914	0.953	15.180	14.994	14.994	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.041	0.020	16.959	-0.521	-0.521	0.000	0.000	0.000	0.000
203	A	203	THR	0	-0.086	-0.064	19.754	0.262	0.262	0.000	0.000	0.000	0.000
204	A	204	GLY	0	-0.009	-0.005	22.017	-0.178	-0.178	0.000	0.000	0.000	0.000
205	A	205	VAL	0	-0.010	0.003	25.112	0.262	0.262	0.000	0.000	0.000	0.000
206	A	206	ASP	-1	-0.875	-0.930	25.418	-10.068	-10.068	0.000	0.000	0.000	0.000
207	A	207	TYR	0	-0.057	-0.052	27.135	-0.187	-0.187	0.000	0.000	0.000	0.000
208	A	208	THR	0	-0.098	-0.071	26.946	-0.369	-0.369	0.000	0.000	0.000	0.000
209	A	209	PHE	0	-0.023	-0.014	28.863	-0.042	-0.042	0.000	0.000	0.000	0.000
210	A	210	HIS	0	0.076	0.024	31.559	0.405	0.405	0.000	0.000	0.000	0.000
211	A	211	ASP	-1	-0.807	-0.865	35.366	-7.304	-7.304	0.000	0.000	0.000	0.000
212	A	212	PHE	0	-0.034	-0.039	35.931	0.178	0.178	0.000	0.000	0.000	0.000
213	A	213	ALA	0	-0.020	-0.011	36.490	0.169	0.169	0.000	0.000	0.000	0.000
214	A	214	ARG	1	0.729	0.848	37.754	7.575	7.575	0.000	0.000	0.000	0.000
215	A	215	ILE	0	-0.043	-0.004	37.595	0.208	0.208	0.000	0.000	0.000	0.000
216	A	216	PRO	0	-0.005	0.006	38.225	-0.138	-0.138	0.000	0.000	0.000	0.000
217	A	217	ALA	0	0.069	0.025	34.469	-0.076	-0.076	0.000	0.000	0.000	0.000
218	A	218	GLU	-1	-0.934	-0.979	35.024	-7.679	-7.679	0.000	0.000	0.000	0.000
219	A	219	ASP	-1	-0.951	-0.968	37.246	-7.202	-7.202	0.000	0.000	0.000	0.000
220	A	220	CYS	0	-0.123	-0.034	33.504	-0.035	-0.035	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.841	-0.913	32.740	-8.577	-8.577	0.000	0.000	0.000	0.000
222	A	222	LYS	1	0.821	0.894	22.836	11.515	11.515	0.000	0.000	0.000	0.000
223	A	223	ILE	0	0.034	0.014	29.145	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	224	ASP	-1	-0.806	-0.887	25.060	-10.758	-10.758	0.000	0.000	0.000	0.000
225	A	225	PHE	0	-0.060	-0.025	22.557	-0.152	-0.152	0.000	0.000	0.000	0.000
226	A	226	ILE	0	-0.002	-0.008	16.240	-0.273	-0.273	0.000	0.000	0.000	0.000
227	A	227	PHE	0	0.006	0.012	18.478	-0.132	-0.132	0.000	0.000	0.000	0.000
228	A	228	VAL	0	-0.005	-0.007	13.280	-0.640	-0.640	0.000	0.000	0.000	0.000
229	A	229	THR	0	0.057	0.024	13.132	0.695	0.695	0.000	0.000	0.000	0.000
230	A	230	PRO	0	-0.040	-0.031	13.338	-0.755	-0.755	0.000	0.000	0.000	0.000
231	A	231	GLN	0	0.009	0.012	9.948	0.586	0.586	0.000	0.000	0.000	0.000
232	A	232	VAL	0	-0.019	-0.010	8.083	-2.416	-2.416	0.000	0.000	0.000	0.000
233	A	233	LEU	0	0.007	0.017	6.131	2.057	2.057	0.000	0.000	0.000	0.000
234	A	234	VAL	0	0.002	-0.005	8.391	-1.151	-1.151	0.000	0.000	0.000	0.000
235	A	235	LYS	1	0.785	0.871	5.042	33.758	33.758	0.000	0.000	0.000	0.000
236	A	236	SER	0	-0.041	-0.038	10.736	1.083	1.083	0.000	0.000	0.000	0.000
237	A	237	CYS	0	-0.049	-0.013	14.035	-0.449	-0.449	0.000	0.000	0.000	0.000
238	A	238	GLU	-1	-0.888	-0.922	16.951	-13.026	-13.026	0.000	0.000	0.000	0.000
239	A	239	ILE	0	0.034	0.032	20.014	-0.331	-0.331	0.000	0.000	0.000	0.000
240	A	240	PRO	0	-0.068	-0.014	22.822	0.327	0.327	0.000	0.000	0.000	0.000
241	A	241	ALA	0	0.035	0.012	25.472	0.132	0.132	0.000	0.000	0.000	0.000
242	A	242	GLU	-1	-0.792	-0.856	29.191	-9.264	-9.264	0.000	0.000	0.000	0.000
243	A	243	VAL	0	-0.008	-0.012	31.526	0.149	0.149	0.000	0.000	0.000	0.000
244	A	244	PRO	0	0.009	-0.003	34.088	0.000	0.000	0.000	0.000	0.000	0.000
245	A	245	GLU	-1	-0.923	-0.962	37.564	-7.980	-7.980	0.000	0.000	0.000	0.000
246	A	246	ALA	0	-0.074	-0.043	34.060	0.050	0.050	0.000	0.000	0.000	0.000
247	A	247	LEU	0	-0.003	0.033	33.437	-0.347	-0.347	0.000	0.000	0.000	0.000
248	A	248	LEU	0	0.041	0.015	27.732	0.086	0.086	0.000	0.000	0.000	0.000
249	A	249	SER	0	-0.043	-0.030	30.766	0.090	0.090	0.000	0.000	0.000	0.000
250	A	250	ASP	-1	-0.790	-0.884	32.688	-8.759	-8.759	0.000	0.000	0.000	0.000
251	A	251	HIS	1	0.833	0.887	29.243	9.628	9.628	0.000	0.000	0.000	0.000
252	A	252	ASN	0	0.007	0.006	26.936	0.154	0.154	0.000	0.000	0.000	0.000
253	A	253	PRO	0	-0.035	-0.009	22.779	-0.174	-0.174	0.000	0.000	0.000	0.000
254	A	254	GLN	0	0.095	0.040	18.467	0.571	0.571	0.000	0.000	0.000	0.000
255	A	255	LEU	0	-0.039	-0.035	17.206	-0.456	-0.456	0.000	0.000	0.000	0.000
256	A	256	ALA	0	0.024	-0.013	14.058	0.458	0.458	0.000	0.000	0.000	0.000
257	A	257	ASP	-1	-0.840	-0.870	10.584	-20.190	-20.190	0.000	0.000	0.000	0.000
258	A	258	LEU	0	-0.021	-0.016	8.937	0.285	0.285	0.000	0.000	0.000	0.000
259	A	259	GLU	-1	-0.780	-0.881	1.935	-57.507	-57.376	8.955	-5.163	-3.924	-0.064
260	A	260	LEU	0	-0.022	-0.007	4.545	2.573	2.704	-0.001	-0.014	-0.116	0.000
261	A	261	GLU	-1	-0.941	-0.961	4.506	-31.511	-31.339	0.000	-0.032	-0.139	0.000

Top

Graph

Manual

About

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