FMO DATABASE

FMODB ID: 6617Z

Calculation Name: 3S4U-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3S4U

Chain ID: A

ChEMBL ID:

UniProt ID: Q1R3F7

Base Structure: X-ray

Registration Date: 2023-06-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	302
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4101205.567376
FMO2-HF: Nuclear repulsion	3984858.414809
FMO2-HF: Total energy	-116347.152567
FMO2-MP2: Total energy	-116691.757147

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:5:LYS)

Summations of interaction energy for fragment #1(A:5: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.
11.301	14.445	0.047	-1.288	-1.904	-0.002

Interaction energy analysis for fragmet #1(A:5:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.925 / q_NPA : 0.944

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	7	LEU	0	-0.015	-0.003	3.851	-4.151	-2.816	-0.010	-0.609	-0.716	0.002
4	A	8	ASN	0	-0.068	-0.013	6.647	3.911	3.911	0.000	0.000	0.000	0.000
5	A	9	PHE	0	0.088	0.027	9.926	-0.267	-0.267	0.000	0.000	0.000	0.000
6	A	10	GLY	0	0.051	0.021	13.255	0.523	0.523	0.000	0.000	0.000	0.000
7	A	11	ILE	0	0.000	-0.012	16.409	0.207	0.207	0.000	0.000	0.000	0.000
8	A	12	ILE	0	-0.009	-0.006	19.757	0.049	0.049	0.000	0.000	0.000	0.000
9	A	13	SER	0	-0.025	-0.016	22.545	0.174	0.174	0.000	0.000	0.000	0.000
10	A	14	THR	0	0.052	0.027	25.193	0.154	0.154	0.000	0.000	0.000	0.000
11	A	15	GLU	-1	-0.928	-0.969	27.061	-9.299	-9.299	0.000	0.000	0.000	0.000
12	A	16	SER	0	-0.035	-0.029	26.488	-0.300	-0.300	0.000	0.000	0.000	0.000
13	A	17	GLN	0	0.035	0.008	24.510	-0.591	-0.591	0.000	0.000	0.000	0.000
14	A	18	GLN	0	-0.017	-0.006	25.830	-0.190	-0.190	0.000	0.000	0.000	0.000
15	A	19	ASN	0	-0.012	-0.003	27.246	-0.164	-0.164	0.000	0.000	0.000	0.000
16	A	20	LEU	0	0.036	0.038	22.808	-0.175	-0.175	0.000	0.000	0.000	0.000
17	A	21	LYS	1	0.973	0.965	19.504	12.809	12.809	0.000	0.000	0.000	0.000
18	A	22	PRO	0	-0.008	0.018	21.291	-0.548	-0.548	0.000	0.000	0.000	0.000
19	A	23	GLN	0	-0.062	-0.038	23.596	-0.144	-0.144	0.000	0.000	0.000	0.000
20	A	24	TRP	0	0.074	0.026	17.103	-0.460	-0.460	0.000	0.000	0.000	0.000
21	A	25	THR	0	0.015	0.014	16.978	-0.338	-0.338	0.000	0.000	0.000	0.000
22	A	26	PRO	0	-0.008	0.002	17.055	-0.724	-0.724	0.000	0.000	0.000	0.000
23	A	27	PHE	0	0.097	0.051	15.744	-0.697	-0.697	0.000	0.000	0.000	0.000
24	A	28	LEU	0	-0.008	-0.004	13.306	-0.811	-0.811	0.000	0.000	0.000	0.000
25	A	29	GLN	0	0.016	0.009	12.746	-0.949	-0.949	0.000	0.000	0.000	0.000
26	A	30	ASP	-1	-0.920	-0.965	14.368	-15.677	-15.677	0.000	0.000	0.000	0.000
27	A	31	MET	0	-0.002	0.022	10.092	-1.288	-1.288	0.000	0.000	0.000	0.000
28	A	32	GLU	-1	-0.964	-1.011	9.177	-21.850	-21.850	0.000	0.000	0.000	0.000
29	A	33	LYS	1	0.864	0.980	9.751	14.229	14.229	0.000	0.000	0.000	0.000
30	A	34	LYS	1	0.883	0.958	11.498	16.005	16.005	0.000	0.000	0.000	0.000
31	A	35	LEU	0	-0.033	-0.010	6.848	-1.115	-1.115	0.000	0.000	0.000	0.000
32	A	36	GLY	0	0.017	-0.010	7.358	-2.482	-2.482	0.000	0.000	0.000	0.000
33	A	37	VAL	0	-0.104	-0.063	3.153	-4.276	-3.372	0.036	-0.365	-0.575	-0.002
34	A	38	LYS	1	0.980	0.977	5.555	26.012	26.012	0.000	0.000	0.000	0.000
35	A	39	VAL	0	0.063	0.031	6.474	-2.807	-2.807	0.000	0.000	0.000	0.000
36	A	40	ASN	0	-0.001	0.016	9.119	0.771	0.771	0.000	0.000	0.000	0.000
37	A	41	ALA	0	0.013	-0.007	11.223	-0.554	-0.554	0.000	0.000	0.000	0.000
38	A	42	PHE	0	-0.063	-0.020	12.252	0.057	0.057	0.000	0.000	0.000	0.000
39	A	43	PHE	0	0.041	0.010	15.618	0.154	0.154	0.000	0.000	0.000	0.000
40	A	44	ALA	0	-0.027	-0.030	18.719	-0.481	-0.481	0.000	0.000	0.000	0.000
41	A	45	PRO	0	0.018	0.028	21.286	0.265	0.265	0.000	0.000	0.000	0.000
42	A	46	ASP	-1	-0.813	-0.929	23.586	-10.967	-10.967	0.000	0.000	0.000	0.000
43	A	47	TYR	0	0.047	0.009	22.024	-0.269	-0.269	0.000	0.000	0.000	0.000
44	A	48	ALA	0	0.012	0.030	22.040	-0.561	-0.561	0.000	0.000	0.000	0.000
45	A	49	GLY	0	0.054	0.018	21.554	-0.305	-0.305	0.000	0.000	0.000	0.000
46	A	50	ILE	0	-0.003	0.006	17.145	-0.641	-0.641	0.000	0.000	0.000	0.000
47	A	51	ILE	0	0.049	0.017	17.480	-0.876	-0.876	0.000	0.000	0.000	0.000
48	A	52	GLN	0	-0.051	-0.014	17.753	-1.081	-1.081	0.000	0.000	0.000	0.000
49	A	53	GLY	0	0.063	0.026	15.586	-0.478	-0.478	0.000	0.000	0.000	0.000
50	A	54	MET	0	-0.038	0.008	13.239	-1.027	-1.027	0.000	0.000	0.000	0.000
51	A	55	ARG	1	0.828	0.929	13.884	13.060	13.060	0.000	0.000	0.000	0.000
52	A	56	PHE	0	-0.006	-0.003	14.556	0.174	0.174	0.000	0.000	0.000	0.000
53	A	57	ASN	0	-0.073	-0.068	9.247	-1.507	-1.507	0.000	0.000	0.000	0.000
54	A	58	LYS	1	0.955	0.985	9.415	16.593	16.593	0.000	0.000	0.000	0.000
55	A	59	VAL	0	0.002	0.012	10.643	-0.062	-0.062	0.000	0.000	0.000	0.000
56	A	60	ASP	-1	-0.818	-0.927	6.579	-31.994	-31.994	0.000	0.000	0.000	0.000
57	A	61	ILE	0	-0.029	-0.028	9.674	-0.260	-0.260	0.000	0.000	0.000	0.000
58	A	62	ALA	0	-0.023	-0.011	12.474	0.459	0.459	0.000	0.000	0.000	0.000
59	A	63	TRP	0	0.011	0.024	15.993	-0.230	-0.230	0.000	0.000	0.000	0.000
60	A	64	TYR	0	-0.042	-0.017	17.091	0.798	0.798	0.000	0.000	0.000	0.000
61	A	65	GLY	0	0.159	0.075	21.683	0.149	0.149	0.000	0.000	0.000	0.000
62	A	66	ASN	0	-0.022	-0.041	25.368	-0.434	-0.434	0.000	0.000	0.000	0.000
63	A	67	LEU	0	0.068	0.034	26.168	-0.127	-0.127	0.000	0.000	0.000	0.000
64	A	68	SER	0	0.055	0.016	23.263	-0.064	-0.064	0.000	0.000	0.000	0.000
65	A	69	ALA	0	-0.072	-0.027	21.770	-0.395	-0.395	0.000	0.000	0.000	0.000
66	A	70	MET	0	0.008	0.008	22.195	-0.428	-0.428	0.000	0.000	0.000	0.000
67	A	71	GLU	-1	-0.893	-0.953	24.382	-11.120	-11.120	0.000	0.000	0.000	0.000
68	A	72	ALA	0	-0.011	-0.007	18.863	-0.294	-0.294	0.000	0.000	0.000	0.000
69	A	73	VAL	0	-0.079	-0.038	19.568	-0.756	-0.756	0.000	0.000	0.000	0.000
70	A	74	ASP	-1	-0.867	-0.893	21.145	-12.136	-12.136	0.000	0.000	0.000	0.000
71	A	75	ARG	1	0.858	0.934	22.048	11.667	11.667	0.000	0.000	0.000	0.000
72	A	76	ALA	0	-0.055	-0.040	17.165	-0.097	-0.097	0.000	0.000	0.000	0.000
73	A	77	ASN	0	-0.052	-0.014	14.395	-0.334	-0.334	0.000	0.000	0.000	0.000
74	A	78	GLY	0	0.094	0.058	15.418	-1.183	-1.183	0.000	0.000	0.000	0.000
75	A	79	GLN	0	0.021	-0.019	15.505	-0.959	-0.959	0.000	0.000	0.000	0.000
76	A	80	VAL	0	-0.044	-0.006	16.898	-0.692	-0.692	0.000	0.000	0.000	0.000
77	A	81	PHE	0	0.001	0.000	14.188	-0.186	-0.186	0.000	0.000	0.000	0.000
78	A	82	ALA	0	0.042	0.013	18.059	0.262	0.262	0.000	0.000	0.000	0.000
79	A	83	GLN	0	-0.013	0.008	20.128	0.305	0.305	0.000	0.000	0.000	0.000
80	A	84	THR	0	-0.017	-0.061	21.929	0.076	0.076	0.000	0.000	0.000	0.000
81	A	85	VAL	0	-0.031	-0.018	23.811	0.435	0.435	0.000	0.000	0.000	0.000
82	A	86	ALA	0	0.044	0.038	26.883	-0.140	-0.140	0.000	0.000	0.000	0.000
83	A	87	ALA	0	0.071	0.016	28.578	0.075	0.075	0.000	0.000	0.000	0.000
84	A	88	ASP	-1	-0.956	-0.950	29.775	-8.796	-8.796	0.000	0.000	0.000	0.000
85	A	89	GLY	0	0.003	-0.003	31.553	0.138	0.138	0.000	0.000	0.000	0.000
86	A	90	SER	0	-0.182	-0.085	30.086	0.073	0.073	0.000	0.000	0.000	0.000
87	A	91	PRO	0	0.042	0.011	29.866	0.191	0.191	0.000	0.000	0.000	0.000
88	A	92	GLY	0	0.055	0.020	30.224	-0.334	-0.334	0.000	0.000	0.000	0.000
89	A	93	TYR	0	-0.029	-0.019	32.038	0.375	0.375	0.000	0.000	0.000	0.000
90	A	94	TRP	0	0.058	0.037	35.398	-0.057	-0.057	0.000	0.000	0.000	0.000
91	A	95	SER	0	-0.018	-0.039	38.482	0.077	0.077	0.000	0.000	0.000	0.000
92	A	96	VAL	0	-0.058	-0.040	41.022	0.019	0.019	0.000	0.000	0.000	0.000
93	A	97	LEU	0	0.013	0.016	44.668	0.044	0.044	0.000	0.000	0.000	0.000
94	A	98	ILE	0	-0.047	-0.016	48.174	-0.026	-0.026	0.000	0.000	0.000	0.000
95	A	99	VAL	0	0.068	0.035	50.708	0.083	0.083	0.000	0.000	0.000	0.000
96	A	100	ASN	0	0.014	-0.012	53.938	-0.041	-0.041	0.000	0.000	0.000	0.000
97	A	101	LYS	1	0.887	0.918	53.955	5.794	5.794	0.000	0.000	0.000	0.000
98	A	102	ASP	-1	-0.918	-0.941	56.863	-5.203	-5.203	0.000	0.000	0.000	0.000
99	A	103	SER	0	-0.027	-0.005	57.860	0.073	0.073	0.000	0.000	0.000	0.000
100	A	104	PRO	0	-0.019	-0.009	59.211	-0.082	-0.082	0.000	0.000	0.000	0.000
101	A	105	ILE	0	0.006	0.017	55.282	0.013	0.013	0.000	0.000	0.000	0.000
102	A	106	ASN	0	-0.050	-0.045	54.022	-0.027	-0.027	0.000	0.000	0.000	0.000
103	A	107	ASN	0	-0.015	0.023	52.131	-0.191	-0.191	0.000	0.000	0.000	0.000
104	A	108	LEU	0	0.068	0.021	47.904	0.068	0.068	0.000	0.000	0.000	0.000
105	A	109	ASN	0	0.031	-0.008	51.649	0.109	0.109	0.000	0.000	0.000	0.000
106	A	110	ASP	-1	-0.784	-0.905	54.315	-5.609	-5.609	0.000	0.000	0.000	0.000
107	A	111	LEU	0	0.023	0.013	53.250	0.076	0.076	0.000	0.000	0.000	0.000
108	A	112	LEU	0	0.011	-0.003	51.926	0.071	0.071	0.000	0.000	0.000	0.000
109	A	113	ALA	0	-0.011	0.014	55.286	0.064	0.064	0.000	0.000	0.000	0.000
110	A	114	LYS	1	0.910	0.968	59.008	5.241	5.241	0.000	0.000	0.000	0.000
111	A	115	ARG	1	0.912	0.941	56.186	5.721	5.721	0.000	0.000	0.000	0.000
112	A	116	LYS	1	0.957	0.980	59.018	5.304	5.304	0.000	0.000	0.000	0.000
113	A	117	ASP	-1	-0.939	-0.967	61.715	-4.850	-4.850	0.000	0.000	0.000	0.000
114	A	118	LEU	0	-0.060	-0.025	58.508	0.012	0.012	0.000	0.000	0.000	0.000
115	A	119	THR	0	-0.122	-0.126	59.080	-0.035	-0.035	0.000	0.000	0.000	0.000
116	A	120	PHE	0	0.018	0.003	49.440	-0.086	-0.086	0.000	0.000	0.000	0.000
117	A	121	GLY	0	0.055	0.027	52.631	0.058	0.058	0.000	0.000	0.000	0.000
118	A	122	ASN	0	-0.040	-0.026	47.517	-0.154	-0.154	0.000	0.000	0.000	0.000
119	A	123	GLY	0	0.048	0.058	45.903	0.066	0.066	0.000	0.000	0.000	0.000
120	A	124	ASP	-1	-0.762	-0.881	43.695	-6.980	-6.980	0.000	0.000	0.000	0.000
121	A	125	PRO	0	0.008	-0.040	44.593	-0.129	-0.129	0.000	0.000	0.000	0.000
122	A	126	ASN	0	-0.118	-0.048	41.307	-0.252	-0.252	0.000	0.000	0.000	0.000
123	A	127	SER	0	0.010	0.040	40.283	-0.163	-0.163	0.000	0.000	0.000	0.000
124	A	128	THR	0	0.058	0.006	35.620	0.155	0.155	0.000	0.000	0.000	0.000
125	A	129	SER	0	0.039	0.028	38.164	0.157	0.157	0.000	0.000	0.000	0.000
126	A	130	GLY	0	0.059	0.033	39.709	0.119	0.119	0.000	0.000	0.000	0.000
127	A	131	PHE	0	-0.010	0.026	42.569	0.151	0.151	0.000	0.000	0.000	0.000
128	A	132	LEU	0	0.013	-0.004	38.699	0.034	0.034	0.000	0.000	0.000	0.000
129	A	133	VAL	0	-0.016	-0.006	37.423	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	134	PRO	0	-0.034	-0.025	40.305	0.016	0.016	0.000	0.000	0.000	0.000
131	A	135	GLY	0	0.037	-0.005	43.781	0.093	0.093	0.000	0.000	0.000	0.000
132	A	136	TYR	0	0.005	0.011	39.655	0.127	0.127	0.000	0.000	0.000	0.000
133	A	137	TYR	0	-0.071	-0.054	36.305	0.107	0.107	0.000	0.000	0.000	0.000
134	A	138	VAL	0	-0.033	0.003	43.046	0.093	0.093	0.000	0.000	0.000	0.000
135	A	139	PHE	0	-0.036	0.007	46.592	0.094	0.094	0.000	0.000	0.000	0.000
136	A	140	ALA	0	0.003	0.014	44.584	0.079	0.079	0.000	0.000	0.000	0.000
137	A	141	LYS	1	0.909	0.953	41.646	7.657	7.657	0.000	0.000	0.000	0.000
138	A	142	ASN	0	-0.093	-0.043	46.132	0.066	0.066	0.000	0.000	0.000	0.000
139	A	143	ASN	0	-0.050	-0.015	49.357	0.186	0.186	0.000	0.000	0.000	0.000
140	A	144	ILE	0	-0.027	-0.005	50.916	0.174	0.174	0.000	0.000	0.000	0.000
141	A	145	SER	0	-0.013	-0.012	51.038	-0.166	-0.166	0.000	0.000	0.000	0.000
142	A	146	ALA	0	0.032	0.006	51.080	0.062	0.062	0.000	0.000	0.000	0.000
143	A	147	SER	0	0.039	0.000	52.996	0.051	0.051	0.000	0.000	0.000	0.000
144	A	148	ASP	-1	-0.939	-0.946	55.941	-5.567	-5.567	0.000	0.000	0.000	0.000
145	A	149	PHE	0	-0.023	-0.023	53.891	0.007	0.007	0.000	0.000	0.000	0.000
146	A	150	LYS	1	0.949	0.997	58.637	5.020	5.020	0.000	0.000	0.000	0.000
147	A	151	ARG	1	0.974	0.988	59.293	5.249	5.249	0.000	0.000	0.000	0.000
148	A	152	THR	0	0.001	-0.011	53.846	-0.065	-0.065	0.000	0.000	0.000	0.000
149	A	153	VAL	0	-0.023	0.006	54.935	0.042	0.042	0.000	0.000	0.000	0.000
150	A	154	ASN	0	-0.023	-0.048	48.799	0.024	0.024	0.000	0.000	0.000	0.000
151	A	155	ALA	0	0.012	0.000	49.873	0.090	0.090	0.000	0.000	0.000	0.000
152	A	156	GLY	0	0.028	0.024	46.856	-0.146	-0.146	0.000	0.000	0.000	0.000
153	A	157	ALA	0	-0.014	-0.012	44.514	0.098	0.098	0.000	0.000	0.000	0.000
154	A	158	GLU	-1	-0.849	-0.919	46.418	-6.307	-6.307	0.000	0.000	0.000	0.000
155	A	159	THR	0	0.043	0.021	47.988	0.103	0.103	0.000	0.000	0.000	0.000
156	A	160	ASN	0	0.015	0.007	49.198	0.202	0.202	0.000	0.000	0.000	0.000
157	A	161	ALA	0	-0.009	-0.007	48.463	0.084	0.084	0.000	0.000	0.000	0.000
158	A	162	LEU	0	0.012	-0.009	50.487	0.120	0.120	0.000	0.000	0.000	0.000
159	A	163	ALA	0	-0.012	-0.011	53.299	0.123	0.123	0.000	0.000	0.000	0.000
160	A	164	VAL	0	-0.025	-0.003	52.799	0.103	0.103	0.000	0.000	0.000	0.000
161	A	165	ALA	0	-0.006	0.007	53.868	0.112	0.112	0.000	0.000	0.000	0.000
162	A	166	ASN	0	-0.067	-0.037	55.713	0.161	0.161	0.000	0.000	0.000	0.000
163	A	167	LYS	1	0.890	0.947	58.422	5.267	5.267	0.000	0.000	0.000	0.000
164	A	168	GLN	0	-0.006	0.008	57.941	0.021	0.021	0.000	0.000	0.000	0.000
165	A	169	VAL	0	-0.070	-0.027	54.759	0.025	0.025	0.000	0.000	0.000	0.000
166	A	170	ASP	-1	-0.821	-0.839	57.650	-5.294	-5.294	0.000	0.000	0.000	0.000
167	A	171	VAL	0	-0.001	-0.004	52.203	-0.068	-0.068	0.000	0.000	0.000	0.000
168	A	172	ALA	0	0.023	0.016	50.928	0.033	0.033	0.000	0.000	0.000	0.000
169	A	173	THR	0	-0.033	-0.041	45.935	-0.021	-0.021	0.000	0.000	0.000	0.000
170	A	174	ASN	0	-0.041	-0.044	45.231	0.003	0.003	0.000	0.000	0.000	0.000
171	A	175	ASN	0	0.027	0.023	39.669	-0.180	-0.180	0.000	0.000	0.000	0.000
172	A	176	THR	0	0.092	0.006	38.441	0.118	0.118	0.000	0.000	0.000	0.000
173	A	177	GLU	-1	-0.861	-0.911	35.602	-8.529	-8.529	0.000	0.000	0.000	0.000
174	A	178	ASN	0	-0.087	-0.057	39.283	0.272	0.272	0.000	0.000	0.000	0.000
175	A	179	LEU	0	-0.038	-0.009	42.649	0.120	0.120	0.000	0.000	0.000	0.000
176	A	180	ASP	-1	-0.880	-0.932	39.213	-7.598	-7.598	0.000	0.000	0.000	0.000
177	A	181	LYS	1	1.037	1.019	39.315	7.862	7.862	0.000	0.000	0.000	0.000
178	A	182	LEU	0	-0.003	0.023	43.278	0.128	0.128	0.000	0.000	0.000	0.000
179	A	183	LYS	1	0.952	0.958	44.321	7.054	7.054	0.000	0.000	0.000	0.000
180	A	184	THR	0	-0.031	-0.020	44.405	0.046	0.046	0.000	0.000	0.000	0.000
181	A	185	SER	0	-0.070	-0.026	46.795	0.170	0.170	0.000	0.000	0.000	0.000
182	A	186	ALA	0	0.036	0.000	48.518	0.144	0.144	0.000	0.000	0.000	0.000
183	A	187	PRO	0	0.048	0.034	49.734	0.039	0.039	0.000	0.000	0.000	0.000
184	A	188	GLU	-1	-0.937	-0.994	50.816	-5.559	-5.559	0.000	0.000	0.000	0.000
185	A	189	LYS	1	0.933	0.976	53.319	5.510	5.510	0.000	0.000	0.000	0.000
186	A	190	LEU	0	-0.011	0.003	46.627	-0.021	-0.021	0.000	0.000	0.000	0.000
187	A	191	LYS	1	0.903	0.967	51.055	5.740	5.740	0.000	0.000	0.000	0.000
188	A	192	GLU	-1	-0.887	-0.955	53.097	-5.346	-5.346	0.000	0.000	0.000	0.000
189	A	193	LEU	0	-0.028	0.004	49.435	0.030	0.030	0.000	0.000	0.000	0.000
190	A	194	LYS	1	0.849	0.920	51.555	5.693	5.693	0.000	0.000	0.000	0.000
191	A	195	VAL	0	-0.050	-0.017	45.640	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	196	ILE	0	-0.020	-0.006	49.018	0.016	0.016	0.000	0.000	0.000	0.000
193	A	197	TRP	0	-0.006	-0.002	42.347	-0.053	-0.053	0.000	0.000	0.000	0.000
194	A	198	LYS	1	0.962	0.979	40.109	7.790	7.790	0.000	0.000	0.000	0.000
195	A	199	SER	0	-0.144	-0.131	38.122	0.005	0.005	0.000	0.000	0.000	0.000
196	A	200	PRO	0	0.123	0.052	35.676	0.009	0.009	0.000	0.000	0.000	0.000
197	A	201	LEU	0	-0.028	0.081	31.912	0.158	0.158	0.000	0.000	0.000	0.000
198	A	202	ILE	0	0.010	0.002	32.647	-0.176	-0.176	0.000	0.000	0.000	0.000
199	A	203	PRO	0	-0.015	-0.010	28.428	0.131	0.131	0.000	0.000	0.000	0.000
200	A	204	GLY	0	0.088	0.036	27.690	0.063	0.063	0.000	0.000	0.000	0.000
201	A	205	ASP	-1	-0.845	-0.909	23.769	-11.805	-11.805	0.000	0.000	0.000	0.000
202	A	206	PRO	0	-0.018	0.029	20.964	-0.163	-0.163	0.000	0.000	0.000	0.000
203	A	207	ILE	0	-0.031	-0.020	15.626	-0.136	-0.136	0.000	0.000	0.000	0.000
204	A	208	VAL	0	-0.032	-0.003	16.237	-0.187	-0.187	0.000	0.000	0.000	0.000
205	A	209	TRP	0	0.030	0.002	11.239	-0.955	-0.955	0.000	0.000	0.000	0.000
206	A	210	ARG	1	0.894	0.936	6.535	32.143	32.143	0.000	0.000	0.000	0.000
207	A	211	LYS	1	0.941	0.960	11.245	16.485	16.485	0.000	0.000	0.000	0.000
208	A	212	ASN	0	-0.060	-0.009	10.203	-2.747	-2.747	0.000	0.000	0.000	0.000
209	A	213	LEU	0	0.017	0.029	6.387	-3.353	-3.353	0.000	0.000	0.000	0.000
210	A	214	SER	0	-0.005	-0.022	3.857	-3.668	-3.329	0.000	-0.123	-0.217	-0.001
211	A	215	GLU	-1	-0.945	-0.956	5.839	-30.002	-30.002	0.000	0.000	0.000	0.000
212	A	216	THR	0	0.142	0.046	4.961	-2.702	-2.702	0.000	0.000	0.000	0.000
213	A	217	THR	0	-0.072	-0.030	3.247	0.104	0.670	0.021	-0.191	-0.396	-0.001
214	A	218	LYS	1	0.904	0.956	5.737	31.307	31.307	0.000	0.000	0.000	0.000
215	A	219	ASP	-1	-0.830	-0.909	9.137	-24.246	-24.246	0.000	0.000	0.000	0.000
216	A	220	LYS	1	0.943	0.987	7.008	34.903	34.903	0.000	0.000	0.000	0.000
217	A	221	ILE	0	-0.022	0.001	7.935	2.328	2.328	0.000	0.000	0.000	0.000
218	A	222	TYR	0	0.019	0.000	10.780	2.190	2.190	0.000	0.000	0.000	0.000
219	A	223	ASP	-1	-0.835	-0.924	13.456	-18.137	-18.137	0.000	0.000	0.000	0.000
220	A	224	PHE	0	-0.096	-0.027	12.356	1.430	1.430	0.000	0.000	0.000	0.000
221	A	225	PHE	0	0.026	-0.027	12.093	1.098	1.098	0.000	0.000	0.000	0.000
222	A	226	MET	0	-0.013	0.058	16.372	1.223	1.223	0.000	0.000	0.000	0.000
223	A	227	ASN	0	-0.142	-0.092	17.294	1.961	1.961	0.000	0.000	0.000	0.000
224	A	228	TYR	0	-0.011	0.005	17.408	0.581	0.581	0.000	0.000	0.000	0.000
225	A	229	GLY	0	0.062	0.009	19.360	0.328	0.328	0.000	0.000	0.000	0.000
226	A	230	LYS	1	0.884	0.943	21.402	14.621	14.621	0.000	0.000	0.000	0.000
227	A	231	THR	0	-0.049	-0.007	22.930	0.610	0.610	0.000	0.000	0.000	0.000
228	A	232	PRO	0	0.041	0.001	25.265	-0.104	-0.104	0.000	0.000	0.000	0.000
229	A	233	GLU	-1	-0.896	-0.945	23.558	-11.627	-11.627	0.000	0.000	0.000	0.000
230	A	234	GLU	-1	-0.819	-0.913	19.912	-14.170	-14.170	0.000	0.000	0.000	0.000
231	A	235	LYS	1	0.817	0.903	22.710	10.937	10.937	0.000	0.000	0.000	0.000
232	A	236	ALA	0	0.032	0.025	25.733	0.057	0.057	0.000	0.000	0.000	0.000
233	A	237	VAL	0	-0.030	-0.019	20.530	0.184	0.184	0.000	0.000	0.000	0.000
234	A	238	LEU	0	-0.040	-0.018	20.830	-0.237	-0.237	0.000	0.000	0.000	0.000
235	A	239	GLU	-1	-0.871	-0.915	23.634	-10.100	-10.100	0.000	0.000	0.000	0.000
236	A	240	ARG	1	0.887	0.949	24.983	10.716	10.716	0.000	0.000	0.000	0.000
237	A	241	LEU	0	-0.082	-0.034	21.163	0.036	0.036	0.000	0.000	0.000	0.000
238	A	242	GLY	0	0.032	0.023	25.115	-0.079	-0.079	0.000	0.000	0.000	0.000
239	A	243	TRP	0	-0.050	-0.036	20.644	-0.264	-0.264	0.000	0.000	0.000	0.000
240	A	244	ALA	0	0.049	0.032	26.240	0.100	0.100	0.000	0.000	0.000	0.000
241	A	245	PRO	0	-0.060	-0.053	23.365	-0.430	-0.430	0.000	0.000	0.000	0.000
242	A	246	PHE	0	0.010	0.012	19.127	0.342	0.342	0.000	0.000	0.000	0.000
243	A	247	ARG	1	0.940	0.982	22.778	10.983	10.983	0.000	0.000	0.000	0.000
244	A	248	ALA	0	0.060	-0.025	21.408	-0.587	-0.587	0.000	0.000	0.000	0.000
245	A	249	SER	0	-0.111	-0.095	20.913	0.827	0.827	0.000	0.000	0.000	0.000
246	A	250	SER	0	0.035	0.019	21.017	-0.514	-0.514	0.000	0.000	0.000	0.000
247	A	251	ASP	-1	-0.788	-0.918	20.862	-14.679	-14.679	0.000	0.000	0.000	0.000
248	A	252	LEU	0	-0.016	-0.017	23.537	0.474	0.474	0.000	0.000	0.000	0.000
249	A	253	GLN	0	-0.005	0.041	24.638	0.197	0.197	0.000	0.000	0.000	0.000
250	A	254	LEU	0	-0.036	-0.024	24.159	0.439	0.439	0.000	0.000	0.000	0.000
251	A	255	VAL	0	0.030	0.023	28.352	0.232	0.232	0.000	0.000	0.000	0.000
252	A	256	PRO	0	0.016	0.019	30.833	0.270	0.270	0.000	0.000	0.000	0.000
253	A	257	ILE	0	0.015	-0.021	29.154	0.243	0.243	0.000	0.000	0.000	0.000
254	A	258	ARG	1	0.870	0.909	26.220	11.403	11.403	0.000	0.000	0.000	0.000
255	A	259	GLN	0	0.086	0.050	31.901	0.150	0.150	0.000	0.000	0.000	0.000
256	A	260	LEU	0	-0.006	0.002	34.736	0.269	0.269	0.000	0.000	0.000	0.000
257	A	261	ALA	0	-0.042	-0.002	32.525	0.234	0.234	0.000	0.000	0.000	0.000
258	A	262	LEU	0	0.034	0.007	33.987	0.174	0.174	0.000	0.000	0.000	0.000
259	A	263	PHE	0	0.009	0.015	36.782	0.239	0.239	0.000	0.000	0.000	0.000
260	A	264	LYS	1	0.949	0.958	36.695	8.365	8.365	0.000	0.000	0.000	0.000
261	A	265	GLU	-1	-0.942	-0.963	36.330	-8.138	-8.138	0.000	0.000	0.000	0.000
262	A	266	MET	0	0.003	0.017	39.255	0.244	0.244	0.000	0.000	0.000	0.000
263	A	267	GLN	0	-0.031	-0.032	42.030	0.153	0.153	0.000	0.000	0.000	0.000
264	A	268	SER	0	-0.012	-0.018	41.447	0.106	0.106	0.000	0.000	0.000	0.000
265	A	269	VAL	0	-0.008	0.013	42.165	0.079	0.079	0.000	0.000	0.000	0.000
266	A	270	LYS	1	0.908	0.960	44.733	6.805	6.805	0.000	0.000	0.000	0.000
267	A	271	ASP	-1	-0.913	-0.949	46.915	-6.383	-6.383	0.000	0.000	0.000	0.000
268	A	272	ASN	0	-0.051	-0.032	44.425	0.178	0.178	0.000	0.000	0.000	0.000
269	A	273	LYS	1	0.926	0.952	47.143	6.374	6.374	0.000	0.000	0.000	0.000
270	A	274	GLY	0	0.012	0.020	49.210	0.109	0.109	0.000	0.000	0.000	0.000
271	A	275	LEU	0	-0.010	-0.005	44.835	-0.116	-0.116	0.000	0.000	0.000	0.000
272	A	276	ASN	0	-0.048	-0.039	49.259	0.029	0.029	0.000	0.000	0.000	0.000
273	A	277	GLU	-1	-0.879	-0.966	50.425	-6.314	-6.314	0.000	0.000	0.000	0.000
274	A	278	GLN	0	-0.030	-0.006	49.815	-0.146	-0.146	0.000	0.000	0.000	0.000
275	A	279	ASP	-1	-0.776	-0.893	46.934	-6.707	-6.707	0.000	0.000	0.000	0.000
276	A	280	LYS	1	0.862	0.960	46.429	6.230	6.230	0.000	0.000	0.000	0.000
277	A	281	LEU	0	0.023	0.014	46.675	-0.145	-0.145	0.000	0.000	0.000	0.000
278	A	282	ALA	0	0.015	0.060	44.753	-0.121	-0.121	0.000	0.000	0.000	0.000
279	A	283	LYS	1	0.968	0.986	41.163	7.389	7.389	0.000	0.000	0.000	0.000
280	A	284	THR	0	0.065	0.022	42.468	-0.161	-0.161	0.000	0.000	0.000	0.000
281	A	285	THR	0	-0.085	-0.099	43.829	-0.129	-0.129	0.000	0.000	0.000	0.000
282	A	286	ALA	0	0.005	0.009	39.947	-0.056	-0.056	0.000	0.000	0.000	0.000
283	A	287	ILE	0	0.003	0.001	38.703	-0.219	-0.219	0.000	0.000	0.000	0.000
284	A	288	GLN	0	-0.030	-0.022	39.518	-0.147	-0.147	0.000	0.000	0.000	0.000
285	A	289	ALA	0	0.037	0.023	39.197	-0.057	-0.057	0.000	0.000	0.000	0.000
286	A	290	GLN	0	-0.027	-0.006	34.749	-0.345	-0.345	0.000	0.000	0.000	0.000
287	A	291	LEU	0	-0.016	0.004	36.929	-0.195	-0.195	0.000	0.000	0.000	0.000
288	A	292	ASP	-1	-0.815	-0.906	38.729	-7.511	-7.511	0.000	0.000	0.000	0.000
289	A	293	ASP	-1	-0.877	-0.950	35.539	-8.705	-8.705	0.000	0.000	0.000	0.000
290	A	294	LEU	0	-0.080	-0.044	32.282	-0.199	-0.199	0.000	0.000	0.000	0.000
291	A	295	ASP	-1	-0.900	-0.954	35.830	-8.031	-8.031	0.000	0.000	0.000	0.000
292	A	296	ARG	1	0.860	0.910	38.208	8.066	8.066	0.000	0.000	0.000	0.000
293	A	297	LEU	0	0.005	0.025	30.718	-0.049	-0.049	0.000	0.000	0.000	0.000
294	A	298	ASN	0	-0.001	0.001	34.905	-0.279	-0.279	0.000	0.000	0.000	0.000
295	A	299	ASN	0	-0.038	-0.011	36.151	0.006	0.006	0.000	0.000	0.000	0.000
296	A	300	ALA	0	0.032	0.017	35.191	0.030	0.030	0.000	0.000	0.000	0.000
297	A	301	LEU	0	0.001	-0.029	30.396	-0.043	-0.043	0.000	0.000	0.000	0.000
298	A	302	SER	0	-0.059	-0.034	34.439	-0.009	-0.009	0.000	0.000	0.000	0.000
299	A	303	ALA	0	-0.035	-0.005	37.371	0.205	0.205	0.000	0.000	0.000	0.000
300	A	304	MET	0	-0.056	-0.009	31.011	0.023	0.023	0.000	0.000	0.000	0.000
301	A	305	SER	0	0.034	0.068	36.277	-0.128	-0.128	0.000	0.000	0.000	0.000
302	A	306	SER	0	-0.092	-0.090	36.858	-0.071	-0.071	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:LYS)