FMO DATABASE

FMODB ID: R57M8

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	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	302
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4098997.0503
FMO2-HF: Nuclear repulsion	3982642.844397
FMO2-HF: Total energy	-116354.205903
FMO2-MP2: Total energy	-116697.771665

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.
-29.335	-23.868	4.965	-4.557	-5.875	-0.044

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 : 0.910 / q_NPA : 0.940

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	-0.021	-0.005	3.698	-4.632	-3.226	0.010	-0.613	-0.803	0.001
4	A	8	ASN	0	-0.056	-0.026	6.408	4.536	4.536	0.000	0.000	0.000	0.000
5	A	9	PHE	0	0.072	0.018	9.777	-0.447	-0.447	0.000	0.000	0.000	0.000
6	A	10	GLY	0	0.010	-0.003	12.851	0.903	0.903	0.000	0.000	0.000	0.000
7	A	11	ILE	0	-0.015	-0.018	16.196	0.209	0.209	0.000	0.000	0.000	0.000
8	A	12	ILE	0	-0.006	-0.002	19.703	0.078	0.078	0.000	0.000	0.000	0.000
9	A	13	SER	0	-0.028	-0.005	22.884	0.282	0.282	0.000	0.000	0.000	0.000
10	A	14	THR	0	0.054	0.022	24.948	0.195	0.195	0.000	0.000	0.000	0.000
11	A	15	GLU	-1	-0.833	-0.899	26.955	-9.411	-9.411	0.000	0.000	0.000	0.000
12	A	16	SER	0	0.008	0.001	26.598	-0.327	-0.327	0.000	0.000	0.000	0.000
13	A	17	GLN	0	-0.005	-0.026	23.717	-0.433	-0.433	0.000	0.000	0.000	0.000
14	A	18	GLN	0	0.007	0.016	25.728	-0.229	-0.229	0.000	0.000	0.000	0.000
15	A	19	ASN	0	-0.028	-0.025	27.319	-0.125	-0.125	0.000	0.000	0.000	0.000
16	A	20	LEU	0	-0.011	0.007	22.856	-0.264	-0.264	0.000	0.000	0.000	0.000
17	A	21	LYS	1	0.861	0.925	21.023	11.774	11.774	0.000	0.000	0.000	0.000
18	A	22	PRO	0	0.028	0.017	21.963	-0.515	-0.515	0.000	0.000	0.000	0.000
19	A	23	GLN	0	0.012	0.012	24.051	-0.130	-0.130	0.000	0.000	0.000	0.000
20	A	24	TRP	0	0.080	0.033	16.490	-0.470	-0.470	0.000	0.000	0.000	0.000
21	A	25	THR	0	0.017	0.006	17.801	-0.513	-0.513	0.000	0.000	0.000	0.000
22	A	26	PRO	0	-0.006	0.003	17.889	-0.639	-0.639	0.000	0.000	0.000	0.000
23	A	27	PHE	0	0.055	0.032	16.565	-0.652	-0.652	0.000	0.000	0.000	0.000
24	A	28	LEU	0	0.000	0.007	13.334	-0.901	-0.901	0.000	0.000	0.000	0.000
25	A	29	GLN	0	0.000	-0.019	13.417	-0.944	-0.944	0.000	0.000	0.000	0.000
26	A	30	ASP	-1	-0.765	-0.867	14.795	-16.135	-16.135	0.000	0.000	0.000	0.000
27	A	31	MET	0	-0.013	0.004	10.485	-1.365	-1.365	0.000	0.000	0.000	0.000
28	A	32	GLU	-1	-0.836	-0.911	9.760	-22.409	-22.409	0.000	0.000	0.000	0.000
29	A	33	LYS	1	0.806	0.908	10.138	14.291	14.291	0.000	0.000	0.000	0.000
30	A	34	LYS	1	0.815	0.905	12.026	16.329	16.329	0.000	0.000	0.000	0.000
31	A	35	LEU	0	0.006	-0.008	7.156	-1.300	-1.300	0.000	0.000	0.000	0.000
32	A	36	GLY	0	-0.003	0.020	7.238	-3.402	-3.402	0.000	0.000	0.000	0.000
33	A	37	VAL	0	-0.052	-0.024	2.744	-2.331	-1.618	0.164	-0.181	-0.696	-0.001
34	A	38	LYS	1	0.890	0.931	5.692	23.597	23.597	0.000	0.000	0.000	0.000
35	A	39	VAL	0	0.010	-0.001	6.760	-2.586	-2.586	0.000	0.000	0.000	0.000
36	A	40	ASN	0	0.020	0.017	9.232	1.167	1.167	0.000	0.000	0.000	0.000
37	A	41	ALA	0	0.016	-0.004	11.253	-0.718	-0.718	0.000	0.000	0.000	0.000
38	A	42	PHE	0	-0.040	-0.017	11.819	0.606	0.606	0.000	0.000	0.000	0.000
39	A	43	PHE	0	0.044	0.012	15.685	0.224	0.224	0.000	0.000	0.000	0.000
40	A	44	ALA	0	-0.019	-0.011	19.123	-0.266	-0.266	0.000	0.000	0.000	0.000
41	A	45	PRO	0	-0.017	0.005	21.438	0.256	0.256	0.000	0.000	0.000	0.000
42	A	46	ASP	-1	-0.772	-0.904	23.839	-11.298	-11.298	0.000	0.000	0.000	0.000
43	A	47	TYR	0	0.027	-0.012	21.205	-0.275	-0.275	0.000	0.000	0.000	0.000
44	A	48	ALA	0	-0.022	0.003	22.221	-0.592	-0.592	0.000	0.000	0.000	0.000
45	A	49	GLY	0	0.011	-0.005	21.325	-0.446	-0.446	0.000	0.000	0.000	0.000
46	A	50	ILE	0	-0.007	0.000	17.176	-0.767	-0.767	0.000	0.000	0.000	0.000
47	A	51	ILE	0	0.002	0.008	17.402	-0.956	-0.956	0.000	0.000	0.000	0.000
48	A	52	GLN	0	-0.003	-0.010	18.342	-0.920	-0.920	0.000	0.000	0.000	0.000
49	A	53	GLY	0	0.036	0.018	15.278	-0.576	-0.576	0.000	0.000	0.000	0.000
50	A	54	MET	0	-0.048	0.036	13.256	-0.836	-0.836	0.000	0.000	0.000	0.000
51	A	55	ARG	1	0.871	0.941	14.286	13.307	13.307	0.000	0.000	0.000	0.000
52	A	56	PHE	0	-0.039	-0.014	14.893	-0.017	-0.017	0.000	0.000	0.000	0.000
53	A	57	ASN	0	-0.042	-0.027	9.805	-1.477	-1.477	0.000	0.000	0.000	0.000
54	A	58	LYS	1	0.960	0.988	9.356	16.027	16.027	0.000	0.000	0.000	0.000
55	A	59	VAL	0	-0.010	0.002	10.882	0.259	0.259	0.000	0.000	0.000	0.000
56	A	60	ASP	-1	-0.784	-0.891	7.454	-32.200	-32.200	0.000	0.000	0.000	0.000
57	A	61	ILE	0	-0.007	-0.011	9.791	-0.579	-0.579	0.000	0.000	0.000	0.000
58	A	62	ALA	0	-0.011	0.004	12.116	0.647	0.647	0.000	0.000	0.000	0.000
59	A	63	TRP	0	0.011	0.015	15.717	-0.316	-0.316	0.000	0.000	0.000	0.000
60	A	64	TYR	0	-0.030	-0.058	17.058	0.651	0.651	0.000	0.000	0.000	0.000
61	A	65	GLY	0	0.105	0.063	21.520	0.146	0.146	0.000	0.000	0.000	0.000
62	A	66	ASN	0	0.007	-0.020	24.926	-0.450	-0.450	0.000	0.000	0.000	0.000
63	A	67	LEU	0	-0.003	0.009	26.293	-0.120	-0.120	0.000	0.000	0.000	0.000
64	A	68	SER	0	0.043	0.012	23.800	-0.140	-0.140	0.000	0.000	0.000	0.000
65	A	69	ALA	0	0.003	0.005	21.652	-0.509	-0.509	0.000	0.000	0.000	0.000
66	A	70	MET	0	0.008	0.010	22.228	-0.438	-0.438	0.000	0.000	0.000	0.000
67	A	71	GLU	-1	-0.822	-0.894	24.034	-11.523	-11.523	0.000	0.000	0.000	0.000
68	A	72	ALA	0	0.006	-0.001	18.960	-0.311	-0.311	0.000	0.000	0.000	0.000
69	A	73	VAL	0	-0.069	-0.023	19.560	-0.803	-0.803	0.000	0.000	0.000	0.000
70	A	74	ASP	-1	-0.799	-0.857	20.617	-12.761	-12.761	0.000	0.000	0.000	0.000
71	A	75	ARG	1	0.809	0.889	22.173	11.853	11.853	0.000	0.000	0.000	0.000
72	A	76	ALA	0	-0.041	-0.019	17.965	-0.035	-0.035	0.000	0.000	0.000	0.000
73	A	77	ASN	0	-0.009	0.008	14.537	-0.620	-0.620	0.000	0.000	0.000	0.000
74	A	78	GLY	0	0.058	0.038	15.113	-1.427	-1.427	0.000	0.000	0.000	0.000
75	A	79	GLN	0	0.021	-0.002	13.914	-0.630	-0.630	0.000	0.000	0.000	0.000
76	A	80	VAL	0	-0.024	-0.001	16.097	-0.855	-0.855	0.000	0.000	0.000	0.000
77	A	81	PHE	0	-0.028	-0.009	13.890	-0.306	-0.306	0.000	0.000	0.000	0.000
78	A	82	ALA	0	0.028	0.016	17.279	0.274	0.274	0.000	0.000	0.000	0.000
79	A	83	GLN	0	-0.045	-0.021	19.526	0.376	0.376	0.000	0.000	0.000	0.000
80	A	84	THR	0	-0.016	-0.020	21.786	0.134	0.134	0.000	0.000	0.000	0.000
81	A	85	VAL	0	-0.021	-0.020	23.552	0.476	0.476	0.000	0.000	0.000	0.000
82	A	86	ALA	0	0.020	0.017	26.591	-0.169	-0.169	0.000	0.000	0.000	0.000
83	A	87	ALA	0	0.038	-0.001	29.023	0.045	0.045	0.000	0.000	0.000	0.000
84	A	88	ASP	-1	-0.901	-0.940	30.070	-9.261	-9.261	0.000	0.000	0.000	0.000
85	A	89	GLY	0	0.013	0.005	32.451	0.195	0.195	0.000	0.000	0.000	0.000
86	A	90	SER	0	-0.164	-0.051	29.692	-0.090	-0.090	0.000	0.000	0.000	0.000
87	A	91	PRO	0	0.019	0.005	29.762	0.242	0.242	0.000	0.000	0.000	0.000
88	A	92	GLY	0	0.056	0.017	29.715	-0.405	-0.405	0.000	0.000	0.000	0.000
89	A	93	TYR	0	-0.037	-0.018	31.671	0.427	0.427	0.000	0.000	0.000	0.000
90	A	94	TRP	0	0.065	0.023	35.211	-0.097	-0.097	0.000	0.000	0.000	0.000
91	A	95	SER	0	0.004	-0.026	37.983	0.073	0.073	0.000	0.000	0.000	0.000
92	A	96	VAL	0	-0.053	-0.028	40.651	-0.026	-0.026	0.000	0.000	0.000	0.000
93	A	97	LEU	0	-0.004	0.005	44.120	0.051	0.051	0.000	0.000	0.000	0.000
94	A	98	ILE	0	-0.037	-0.013	47.530	-0.045	-0.045	0.000	0.000	0.000	0.000
95	A	99	VAL	0	0.044	0.017	50.092	0.080	0.080	0.000	0.000	0.000	0.000
96	A	100	ASN	0	0.032	0.004	53.504	-0.023	-0.023	0.000	0.000	0.000	0.000
97	A	101	LYS	1	0.893	0.920	54.629	5.813	5.813	0.000	0.000	0.000	0.000
98	A	102	ASP	-1	-0.830	-0.902	56.231	-5.357	-5.357	0.000	0.000	0.000	0.000
99	A	103	SER	0	-0.027	-0.001	57.518	0.115	0.115	0.000	0.000	0.000	0.000
100	A	104	PRO	0	-0.002	-0.013	58.600	-0.087	-0.087	0.000	0.000	0.000	0.000
101	A	105	ILE	0	-0.055	-0.008	54.612	-0.020	-0.020	0.000	0.000	0.000	0.000
102	A	106	ASN	0	-0.004	-0.020	53.887	-0.064	-0.064	0.000	0.000	0.000	0.000
103	A	107	ASN	0	-0.039	-0.030	51.252	-0.246	-0.246	0.000	0.000	0.000	0.000
104	A	108	LEU	0	0.036	0.016	47.173	0.089	0.089	0.000	0.000	0.000	0.000
105	A	109	ASN	0	0.044	0.012	50.840	0.060	0.060	0.000	0.000	0.000	0.000
106	A	110	ASP	-1	-0.741	-0.855	53.328	-5.782	-5.782	0.000	0.000	0.000	0.000
107	A	111	LEU	0	0.002	0.005	52.599	0.109	0.109	0.000	0.000	0.000	0.000
108	A	112	LEU	0	0.014	0.002	50.342	0.074	0.074	0.000	0.000	0.000	0.000
109	A	113	ALA	0	-0.022	0.004	54.556	0.071	0.071	0.000	0.000	0.000	0.000
110	A	114	LYS	1	0.947	0.957	58.229	5.382	5.382	0.000	0.000	0.000	0.000
111	A	115	ARG	1	0.862	0.925	55.368	5.851	5.851	0.000	0.000	0.000	0.000
112	A	116	LYS	1	0.847	0.912	58.095	5.494	5.494	0.000	0.000	0.000	0.000
113	A	117	ASP	-1	-0.851	-0.895	61.259	-4.888	-4.888	0.000	0.000	0.000	0.000
114	A	118	LEU	0	-0.056	-0.018	58.518	0.022	0.022	0.000	0.000	0.000	0.000
115	A	119	THR	0	-0.067	-0.062	58.644	-0.012	-0.012	0.000	0.000	0.000	0.000
116	A	120	PHE	0	-0.004	-0.010	49.231	-0.079	-0.079	0.000	0.000	0.000	0.000
117	A	121	GLY	0	0.048	0.026	52.604	0.059	0.059	0.000	0.000	0.000	0.000
118	A	122	ASN	0	-0.018	-0.009	47.443	-0.121	-0.121	0.000	0.000	0.000	0.000
119	A	123	GLY	0	0.057	0.023	45.427	0.041	0.041	0.000	0.000	0.000	0.000
120	A	124	ASP	-1	-0.769	-0.882	43.877	-7.042	-7.042	0.000	0.000	0.000	0.000
121	A	125	PRO	0	0.005	-0.011	44.292	-0.170	-0.170	0.000	0.000	0.000	0.000
122	A	126	ASN	0	-0.069	-0.031	41.052	-0.201	-0.201	0.000	0.000	0.000	0.000
123	A	127	SER	0	-0.031	-0.001	39.853	-0.265	-0.265	0.000	0.000	0.000	0.000
124	A	128	THR	0	0.041	0.001	35.153	0.143	0.143	0.000	0.000	0.000	0.000
125	A	129	SER	0	0.042	0.031	37.547	0.191	0.191	0.000	0.000	0.000	0.000
126	A	130	GLY	0	0.062	0.042	39.209	0.106	0.106	0.000	0.000	0.000	0.000
127	A	131	PHE	0	-0.034	0.009	42.257	0.189	0.189	0.000	0.000	0.000	0.000
128	A	132	LEU	0	0.035	0.006	38.662	0.026	0.026	0.000	0.000	0.000	0.000
129	A	133	VAL	0	0.024	0.011	37.195	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	134	PRO	0	0.001	0.002	39.996	0.024	0.024	0.000	0.000	0.000	0.000
131	A	135	GLY	0	0.034	0.021	43.590	0.130	0.130	0.000	0.000	0.000	0.000
132	A	136	TYR	0	-0.027	-0.034	38.925	0.129	0.129	0.000	0.000	0.000	0.000
133	A	137	TYR	0	-0.029	-0.054	35.920	0.102	0.102	0.000	0.000	0.000	0.000
134	A	138	VAL	0	-0.046	-0.007	42.471	0.077	0.077	0.000	0.000	0.000	0.000
135	A	139	PHE	0	-0.033	-0.011	46.148	0.136	0.136	0.000	0.000	0.000	0.000
136	A	140	ALA	0	0.025	0.016	44.016	0.100	0.100	0.000	0.000	0.000	0.000
137	A	141	LYS	1	0.814	0.907	40.250	7.948	7.948	0.000	0.000	0.000	0.000
138	A	142	ASN	0	-0.068	-0.033	45.300	0.071	0.071	0.000	0.000	0.000	0.000
139	A	143	ASN	0	-0.045	-0.015	48.619	0.094	0.094	0.000	0.000	0.000	0.000
140	A	144	ILE	0	-0.024	0.008	50.348	0.175	0.175	0.000	0.000	0.000	0.000
141	A	145	SER	0	-0.005	-0.023	50.605	-0.114	-0.114	0.000	0.000	0.000	0.000
142	A	146	ALA	0	0.052	0.009	51.038	0.069	0.069	0.000	0.000	0.000	0.000
143	A	147	SER	0	0.014	-0.015	52.930	0.062	0.062	0.000	0.000	0.000	0.000
144	A	148	ASP	-1	-0.843	-0.879	55.497	-5.681	-5.681	0.000	0.000	0.000	0.000
145	A	149	PHE	0	0.013	0.005	53.438	0.056	0.056	0.000	0.000	0.000	0.000
146	A	150	LYS	1	0.831	0.919	58.432	5.066	5.066	0.000	0.000	0.000	0.000
147	A	151	ARG	1	0.905	0.933	59.012	5.435	5.435	0.000	0.000	0.000	0.000
148	A	152	THR	0	0.009	0.010	53.725	-0.089	-0.089	0.000	0.000	0.000	0.000
149	A	153	VAL	0	-0.018	0.001	54.343	0.076	0.076	0.000	0.000	0.000	0.000
150	A	154	ASN	0	-0.056	-0.041	48.954	0.015	0.015	0.000	0.000	0.000	0.000
151	A	155	ALA	0	0.015	0.013	49.658	0.087	0.087	0.000	0.000	0.000	0.000
152	A	156	GLY	0	0.052	0.025	46.398	-0.157	-0.157	0.000	0.000	0.000	0.000
153	A	157	ALA	0	-0.014	-0.008	43.870	0.096	0.096	0.000	0.000	0.000	0.000
154	A	158	GLU	-1	-0.805	-0.880	45.850	-6.575	-6.575	0.000	0.000	0.000	0.000
155	A	159	THR	0	0.014	0.005	47.514	0.078	0.078	0.000	0.000	0.000	0.000
156	A	160	ASN	0	0.001	-0.008	48.394	0.253	0.253	0.000	0.000	0.000	0.000
157	A	161	ALA	0	0.007	0.007	48.051	0.092	0.092	0.000	0.000	0.000	0.000
158	A	162	LEU	0	0.031	0.010	50.192	0.114	0.114	0.000	0.000	0.000	0.000
159	A	163	ALA	0	0.022	0.023	52.943	0.129	0.129	0.000	0.000	0.000	0.000
160	A	164	VAL	0	-0.001	0.013	52.491	0.112	0.112	0.000	0.000	0.000	0.000
161	A	165	ALA	0	-0.019	-0.008	53.339	0.101	0.101	0.000	0.000	0.000	0.000
162	A	166	ASN	0	-0.072	-0.058	55.282	0.159	0.159	0.000	0.000	0.000	0.000
163	A	167	LYS	1	0.778	0.879	57.954	5.442	5.442	0.000	0.000	0.000	0.000
164	A	168	GLN	0	0.015	0.014	58.284	0.032	0.032	0.000	0.000	0.000	0.000
165	A	169	VAL	0	-0.054	-0.030	54.763	0.042	0.042	0.000	0.000	0.000	0.000
166	A	170	ASP	-1	-0.824	-0.866	57.081	-5.432	-5.432	0.000	0.000	0.000	0.000
167	A	171	VAL	0	-0.018	-0.017	52.083	-0.068	-0.068	0.000	0.000	0.000	0.000
168	A	172	ALA	0	0.038	0.023	50.446	0.043	0.043	0.000	0.000	0.000	0.000
169	A	173	THR	0	-0.031	-0.018	45.521	-0.022	-0.022	0.000	0.000	0.000	0.000
170	A	174	ASN	0	-0.070	-0.060	44.781	-0.035	-0.035	0.000	0.000	0.000	0.000
171	A	175	ASN	0	0.014	0.021	39.260	-0.158	-0.158	0.000	0.000	0.000	0.000
172	A	176	THR	0	0.074	0.022	37.815	0.087	0.087	0.000	0.000	0.000	0.000
173	A	177	GLU	-1	-0.815	-0.875	35.902	-8.498	-8.498	0.000	0.000	0.000	0.000
174	A	178	ASN	0	-0.056	-0.051	38.951	0.228	0.228	0.000	0.000	0.000	0.000
175	A	179	LEU	0	0.021	0.003	42.361	0.138	0.138	0.000	0.000	0.000	0.000
176	A	180	ASP	-1	-0.846	-0.911	40.075	-7.733	-7.733	0.000	0.000	0.000	0.000
177	A	181	LYS	1	0.938	0.952	38.027	8.171	8.171	0.000	0.000	0.000	0.000
178	A	182	LEU	0	0.013	0.016	43.083	0.142	0.142	0.000	0.000	0.000	0.000
179	A	183	LYS	1	0.776	0.877	41.744	7.666	7.666	0.000	0.000	0.000	0.000
180	A	184	THR	0	-0.033	-0.009	44.439	0.052	0.052	0.000	0.000	0.000	0.000
181	A	185	SER	0	-0.066	-0.046	46.809	0.172	0.172	0.000	0.000	0.000	0.000
182	A	186	ALA	0	0.026	0.004	48.550	0.153	0.153	0.000	0.000	0.000	0.000
183	A	187	PRO	0	0.083	0.057	49.575	0.030	0.030	0.000	0.000	0.000	0.000
184	A	188	GLU	-1	-0.820	-0.905	50.859	-5.767	-5.767	0.000	0.000	0.000	0.000
185	A	189	LYS	1	0.818	0.896	53.013	5.698	5.698	0.000	0.000	0.000	0.000
186	A	190	LEU	0	0.054	0.028	46.594	0.009	0.009	0.000	0.000	0.000	0.000
187	A	191	LYS	1	0.799	0.893	50.766	5.741	5.741	0.000	0.000	0.000	0.000
188	A	192	GLU	-1	-0.845	-0.901	53.146	-5.405	-5.405	0.000	0.000	0.000	0.000
189	A	193	LEU	0	-0.039	0.000	49.529	0.040	0.040	0.000	0.000	0.000	0.000
190	A	194	LYS	1	0.832	0.915	51.097	5.819	5.819	0.000	0.000	0.000	0.000
191	A	195	VAL	0	-0.022	-0.006	45.169	0.012	0.012	0.000	0.000	0.000	0.000
192	A	196	ILE	0	-0.010	0.003	48.569	0.038	0.038	0.000	0.000	0.000	0.000
193	A	197	TRP	0	0.012	-0.011	41.869	0.010	0.010	0.000	0.000	0.000	0.000
194	A	198	LYS	1	0.913	0.961	38.850	8.186	8.186	0.000	0.000	0.000	0.000
195	A	199	SER	0	-0.024	-0.011	37.722	0.081	0.081	0.000	0.000	0.000	0.000
196	A	200	PRO	0	0.076	0.029	34.736	0.006	0.006	0.000	0.000	0.000	0.000
197	A	201	LEU	0	-0.043	0.002	30.728	0.140	0.140	0.000	0.000	0.000	0.000
198	A	202	ILE	0	-0.009	-0.008	32.104	-0.185	-0.185	0.000	0.000	0.000	0.000
199	A	203	PRO	0	-0.029	-0.008	27.746	0.132	0.132	0.000	0.000	0.000	0.000
200	A	204	GLY	0	0.084	0.034	27.217	0.060	0.060	0.000	0.000	0.000	0.000
201	A	205	ASP	-1	-0.836	-0.912	23.613	-12.054	-12.054	0.000	0.000	0.000	0.000
202	A	206	PRO	0	-0.025	-0.002	20.708	-0.299	-0.299	0.000	0.000	0.000	0.000
203	A	207	ILE	0	-0.027	-0.007	15.363	-0.086	-0.086	0.000	0.000	0.000	0.000
204	A	208	VAL	0	-0.028	-0.021	16.189	-0.131	-0.131	0.000	0.000	0.000	0.000
205	A	209	TRP	0	0.013	-0.015	10.957	-1.289	-1.289	0.000	0.000	0.000	0.000
206	A	210	ARG	1	0.879	0.926	6.947	34.255	34.255	0.000	0.000	0.000	0.000
207	A	211	LYS	1	0.877	0.907	10.460	15.335	15.335	0.000	0.000	0.000	0.000
208	A	212	ASN	0	-0.042	-0.011	9.911	-1.936	-1.936	0.000	0.000	0.000	0.000
209	A	213	LEU	0	0.005	0.021	5.512	-3.581	-3.581	0.000	0.000	0.000	0.000
210	A	214	SER	0	0.015	0.002	2.041	-15.198	-14.908	4.462	-2.299	-2.453	-0.031
211	A	215	GLU	-1	-0.767	-0.885	4.507	-44.830	-44.760	-0.001	-0.009	-0.060	0.000
212	A	216	THR	0	-0.010	-0.016	3.372	-9.258	-8.572	0.020	-0.329	-0.377	-0.002
213	A	217	THR	0	-0.105	-0.046	2.871	-12.624	-10.363	0.311	-1.123	-1.450	-0.011
214	A	218	LYS	1	0.868	0.934	5.026	38.212	38.253	-0.001	-0.003	-0.036	0.000
215	A	219	ASP	-1	-0.841	-0.920	8.227	-25.975	-25.975	0.000	0.000	0.000	0.000
216	A	220	LYS	1	0.834	0.904	7.223	34.728	34.728	0.000	0.000	0.000	0.000
217	A	221	ILE	0	-0.023	-0.005	7.240	2.615	2.615	0.000	0.000	0.000	0.000
218	A	222	TYR	0	0.003	-0.005	10.703	2.626	2.626	0.000	0.000	0.000	0.000
219	A	223	ASP	-1	-0.830	-0.923	13.305	-18.199	-18.199	0.000	0.000	0.000	0.000
220	A	224	PHE	0	-0.043	0.004	12.689	1.347	1.347	0.000	0.000	0.000	0.000
221	A	225	PHE	0	0.016	-0.015	12.725	1.390	1.390	0.000	0.000	0.000	0.000
222	A	226	MET	0	0.000	0.021	16.679	1.469	1.469	0.000	0.000	0.000	0.000
223	A	227	ASN	0	-0.090	-0.058	17.368	2.033	2.033	0.000	0.000	0.000	0.000
224	A	228	TYR	0	-0.020	-0.008	17.201	0.871	0.871	0.000	0.000	0.000	0.000
225	A	229	GLY	0	0.061	0.025	19.732	0.392	0.392	0.000	0.000	0.000	0.000
226	A	230	LYS	1	0.835	0.926	21.745	15.241	15.241	0.000	0.000	0.000	0.000
227	A	231	THR	0	-0.021	-0.025	22.634	0.690	0.690	0.000	0.000	0.000	0.000
228	A	232	PRO	0	0.003	-0.014	25.294	-0.067	-0.067	0.000	0.000	0.000	0.000
229	A	233	GLU	-1	-0.871	-0.936	23.912	-11.322	-11.322	0.000	0.000	0.000	0.000
230	A	234	GLU	-1	-0.801	-0.876	19.861	-14.885	-14.885	0.000	0.000	0.000	0.000
231	A	235	LYS	1	0.850	0.914	23.040	11.191	11.191	0.000	0.000	0.000	0.000
232	A	236	ALA	0	0.047	0.029	26.087	0.042	0.042	0.000	0.000	0.000	0.000
233	A	237	VAL	0	-0.045	-0.030	20.520	0.118	0.118	0.000	0.000	0.000	0.000
234	A	238	LEU	0	-0.030	-0.010	20.642	-0.106	-0.106	0.000	0.000	0.000	0.000
235	A	239	GLU	-1	-0.857	-0.925	23.928	-10.112	-10.112	0.000	0.000	0.000	0.000
236	A	240	ARG	1	0.802	0.908	24.694	11.227	11.227	0.000	0.000	0.000	0.000
237	A	241	LEU	0	-0.064	-0.026	21.187	-0.017	-0.017	0.000	0.000	0.000	0.000
238	A	242	GLY	0	0.014	0.019	24.961	0.038	0.038	0.000	0.000	0.000	0.000
239	A	243	TRP	0	-0.071	-0.051	19.797	-0.368	-0.368	0.000	0.000	0.000	0.000
240	A	244	ALA	0	0.083	0.044	26.206	0.132	0.132	0.000	0.000	0.000	0.000
241	A	245	PRO	0	-0.062	-0.043	23.371	-0.357	-0.357	0.000	0.000	0.000	0.000
242	A	246	PHE	0	0.006	0.015	19.037	0.222	0.222	0.000	0.000	0.000	0.000
243	A	247	ARG	1	0.926	0.980	22.430	11.577	11.577	0.000	0.000	0.000	0.000
244	A	248	ALA	0	0.063	0.010	20.491	-0.403	-0.403	0.000	0.000	0.000	0.000
245	A	249	SER	0	-0.063	-0.056	20.214	0.908	0.908	0.000	0.000	0.000	0.000
246	A	250	SER	0	0.028	0.013	19.869	-0.658	-0.658	0.000	0.000	0.000	0.000
247	A	251	ASP	-1	-0.763	-0.896	19.429	-15.935	-15.935	0.000	0.000	0.000	0.000
248	A	252	LEU	0	-0.005	-0.002	22.147	0.549	0.549	0.000	0.000	0.000	0.000
249	A	253	GLN	0	-0.017	0.022	24.364	0.195	0.195	0.000	0.000	0.000	0.000
250	A	254	LEU	0	-0.003	0.002	23.025	0.406	0.406	0.000	0.000	0.000	0.000
251	A	255	VAL	0	0.016	0.025	27.372	0.279	0.279	0.000	0.000	0.000	0.000
252	A	256	PRO	0	0.054	0.021	30.168	0.265	0.265	0.000	0.000	0.000	0.000
253	A	257	ILE	0	-0.021	-0.010	29.110	0.287	0.287	0.000	0.000	0.000	0.000
254	A	258	ARG	1	0.837	0.870	25.398	12.008	12.008	0.000	0.000	0.000	0.000
255	A	259	GLN	0	0.017	0.036	31.329	0.144	0.144	0.000	0.000	0.000	0.000
256	A	260	LEU	0	0.013	-0.010	34.823	0.271	0.271	0.000	0.000	0.000	0.000
257	A	261	ALA	0	-0.057	-0.017	32.673	0.241	0.241	0.000	0.000	0.000	0.000
258	A	262	LEU	0	0.020	0.007	33.182	0.191	0.191	0.000	0.000	0.000	0.000
259	A	263	PHE	0	0.019	0.013	36.271	0.267	0.267	0.000	0.000	0.000	0.000
260	A	264	LYS	1	0.934	0.960	36.930	8.480	8.480	0.000	0.000	0.000	0.000
261	A	265	GLU	-1	-0.909	-0.954	36.645	-8.093	-8.093	0.000	0.000	0.000	0.000
262	A	266	MET	0	0.004	0.019	39.320	0.305	0.305	0.000	0.000	0.000	0.000
263	A	267	GLN	0	0.014	0.005	41.830	0.192	0.192	0.000	0.000	0.000	0.000
264	A	268	SER	0	0.014	0.000	41.687	0.180	0.180	0.000	0.000	0.000	0.000
265	A	269	VAL	0	-0.009	-0.002	41.790	0.137	0.137	0.000	0.000	0.000	0.000
266	A	270	LYS	1	0.847	0.919	44.496	7.149	7.149	0.000	0.000	0.000	0.000
267	A	271	ASP	-1	-0.830	-0.911	47.148	-6.367	-6.367	0.000	0.000	0.000	0.000
268	A	272	ASN	0	-0.043	-0.007	44.499	0.203	0.203	0.000	0.000	0.000	0.000
269	A	273	LYS	1	0.850	0.894	47.463	6.466	6.466	0.000	0.000	0.000	0.000
270	A	274	GLY	0	-0.004	0.019	49.143	0.134	0.134	0.000	0.000	0.000	0.000
271	A	275	LEU	0	-0.010	-0.009	44.547	-0.111	-0.111	0.000	0.000	0.000	0.000
272	A	276	ASN	0	0.018	0.004	49.035	0.040	0.040	0.000	0.000	0.000	0.000
273	A	277	GLU	-1	-0.817	-0.932	50.012	-6.467	-6.467	0.000	0.000	0.000	0.000
274	A	278	GLN	0	-0.021	-0.006	49.334	-0.123	-0.123	0.000	0.000	0.000	0.000
275	A	279	ASP	-1	-0.786	-0.884	46.099	-7.048	-7.048	0.000	0.000	0.000	0.000
276	A	280	LYS	1	0.844	0.941	45.850	6.344	6.344	0.000	0.000	0.000	0.000
277	A	281	LEU	0	0.018	0.015	45.974	-0.161	-0.161	0.000	0.000	0.000	0.000
278	A	282	ALA	0	0.002	0.013	44.478	-0.123	-0.123	0.000	0.000	0.000	0.000
279	A	283	LYS	1	0.827	0.926	41.079	7.175	7.175	0.000	0.000	0.000	0.000
280	A	284	THR	0	0.038	-0.003	41.652	-0.211	-0.211	0.000	0.000	0.000	0.000
281	A	285	THR	0	-0.035	-0.037	43.006	-0.123	-0.123	0.000	0.000	0.000	0.000
282	A	286	ALA	0	0.039	0.030	38.951	-0.103	-0.103	0.000	0.000	0.000	0.000
283	A	287	ILE	0	-0.019	-0.001	38.033	-0.252	-0.252	0.000	0.000	0.000	0.000
284	A	288	GLN	0	-0.019	-0.031	38.692	-0.122	-0.122	0.000	0.000	0.000	0.000
285	A	289	ALA	0	0.022	0.010	38.915	-0.090	-0.090	0.000	0.000	0.000	0.000
286	A	290	GLN	0	-0.014	-0.011	33.861	-0.408	-0.408	0.000	0.000	0.000	0.000
287	A	291	LEU	0	-0.034	-0.010	35.599	-0.216	-0.216	0.000	0.000	0.000	0.000
288	A	292	ASP	-1	-0.791	-0.881	37.716	-7.724	-7.724	0.000	0.000	0.000	0.000
289	A	293	ASP	-1	-0.823	-0.896	34.632	-8.749	-8.749	0.000	0.000	0.000	0.000
290	A	294	LEU	0	-0.048	-0.024	30.859	-0.255	-0.255	0.000	0.000	0.000	0.000
291	A	295	ASP	-1	-0.748	-0.854	34.323	-8.354	-8.354	0.000	0.000	0.000	0.000
292	A	296	ARG	1	0.769	0.862	36.983	8.229	8.229	0.000	0.000	0.000	0.000
293	A	297	LEU	0	-0.001	0.010	29.251	-0.052	-0.052	0.000	0.000	0.000	0.000
294	A	298	ASN	0	-0.035	-0.043	33.707	-0.331	-0.331	0.000	0.000	0.000	0.000
295	A	299	ASN	0	-0.032	-0.010	35.146	0.018	0.018	0.000	0.000	0.000	0.000
296	A	300	ALA	0	0.016	0.009	33.979	0.065	0.065	0.000	0.000	0.000	0.000
297	A	301	LEU	0	-0.025	-0.026	29.221	-0.106	-0.106	0.000	0.000	0.000	0.000
298	A	302	SER	0	-0.045	-0.035	33.198	-0.008	-0.008	0.000	0.000	0.000	0.000
299	A	303	ALA	0	-0.033	-0.010	36.470	0.185	0.185	0.000	0.000	0.000	0.000
300	A	304	MET	0	-0.054	-0.008	29.687	0.024	0.024	0.000	0.000	0.000	0.000
301	A	305	SER	0	-0.008	0.002	34.649	-0.210	-0.210	0.000	0.000	0.000	0.000
302	A	306	SER	0	-0.045	-0.019	35.504	-0.129	-0.129	0.000	0.000	0.000	0.000

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