FMO DATABASE

FMODB ID: QVL3Y

Calculation Name: 3HUU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HUU

Chain ID: A

ChEMBL ID:

UniProt ID: Q4L6K9

Base Structure: X-ray

Registration Date: 2023-09-23

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	269
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3737904.07267
FMO2-HF: Nuclear repulsion	3630326.634028
FMO2-HF: Total energy	-107577.438642
FMO2-MP2: Total energy	-107891.007377

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:19:LYS)

Summations of interaction energy for fragment #1(A:19: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.
-160.584	-157.586	9.045	-6.238	-5.803	-0.067

Interaction energy analysis for fragmet #1(A:19:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.923 / 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	21	LEU	0	-0.014	0.013	3.002	4.887	7.372	0.040	-1.105	-1.419	0.001
4	A	22	THR	0	-0.029	-0.020	4.862	6.473	6.588	-0.001	-0.009	-0.105	0.000
5	A	23	ILE	0	-0.004	0.011	6.744	-2.314	-2.314	0.000	0.000	0.000	0.000
6	A	24	GLY	0	0.016	0.001	9.513	1.258	1.258	0.000	0.000	0.000	0.000
7	A	25	LEU	0	-0.029	-0.014	11.635	0.270	0.270	0.000	0.000	0.000	0.000
8	A	26	ILE	0	0.043	0.011	14.844	0.459	0.459	0.000	0.000	0.000	0.000
9	A	27	GLN	0	0.023	0.004	17.757	0.684	0.684	0.000	0.000	0.000	0.000
10	A	28	LYS	1	0.904	0.964	21.372	10.311	10.311	0.000	0.000	0.000	0.000
11	A	29	SER	0	-0.016	-0.030	24.241	0.200	0.200	0.000	0.000	0.000	0.000
12	A	30	SER	0	-0.040	-0.032	23.353	0.113	0.113	0.000	0.000	0.000	0.000
13	A	31	ALA	0	0.085	0.042	25.145	0.178	0.178	0.000	0.000	0.000	0.000
14	A	32	PRO	0	-0.011	-0.015	29.016	-0.150	-0.150	0.000	0.000	0.000	0.000
15	A	33	GLU	-1	-0.887	-0.952	31.097	-9.020	-9.020	0.000	0.000	0.000	0.000
16	A	34	ILE	0	-0.042	-0.014	26.519	-0.025	-0.025	0.000	0.000	0.000	0.000
17	A	35	ARG	1	0.846	0.916	24.970	10.214	10.214	0.000	0.000	0.000	0.000
18	A	36	GLN	0	-0.025	-0.017	27.170	-0.252	-0.252	0.000	0.000	0.000	0.000
19	A	37	ASN	0	0.001	0.009	29.113	0.215	0.215	0.000	0.000	0.000	0.000
20	A	38	PRO	0	0.003	-0.008	28.641	-0.350	-0.350	0.000	0.000	0.000	0.000
21	A	39	PHE	0	0.021	0.023	24.894	-0.313	-0.313	0.000	0.000	0.000	0.000
22	A	40	ASN	0	0.008	-0.007	24.347	-0.318	-0.318	0.000	0.000	0.000	0.000
23	A	41	SER	0	-0.028	-0.004	23.638	-0.527	-0.527	0.000	0.000	0.000	0.000
24	A	42	ASP	-1	-0.880	-0.956	24.475	-10.769	-10.769	0.000	0.000	0.000	0.000
25	A	43	VAL	0	0.005	0.014	21.171	-0.443	-0.443	0.000	0.000	0.000	0.000
26	A	44	LEU	0	0.005	0.004	18.564	-0.768	-0.768	0.000	0.000	0.000	0.000
27	A	45	ASN	0	-0.001	0.001	19.981	-0.746	-0.746	0.000	0.000	0.000	0.000
28	A	46	GLY	0	0.028	0.019	21.028	-0.312	-0.312	0.000	0.000	0.000	0.000
29	A	47	ILE	0	-0.018	-0.015	15.486	-0.596	-0.596	0.000	0.000	0.000	0.000
30	A	48	ASN	0	0.008	-0.010	16.398	-1.521	-1.521	0.000	0.000	0.000	0.000
31	A	49	GLN	0	-0.063	-0.025	17.089	-0.491	-0.491	0.000	0.000	0.000	0.000
32	A	50	ALA	0	-0.003	0.004	16.122	-0.229	-0.229	0.000	0.000	0.000	0.000
33	A	51	CYS	0	-0.051	-0.028	12.713	-1.098	-1.098	0.000	0.000	0.000	0.000
34	A	52	ASN	0	0.008	0.004	12.876	-1.499	-1.499	0.000	0.000	0.000	0.000
35	A	53	VAL	0	-0.048	-0.020	14.963	-0.273	-0.273	0.000	0.000	0.000	0.000
36	A	54	ARG	1	0.765	0.868	11.924	20.045	20.045	0.000	0.000	0.000	0.000
37	A	55	GLY	0	-0.033	0.000	10.976	-1.524	-1.524	0.000	0.000	0.000	0.000
38	A	56	TYR	0	-0.016	-0.020	5.620	-1.756	-1.756	0.000	0.000	0.000	0.000
39	A	57	SER	0	0.029	0.022	8.943	2.798	2.798	0.000	0.000	0.000	0.000
40	A	58	THR	0	-0.008	-0.027	10.491	-0.940	-0.940	0.000	0.000	0.000	0.000
41	A	59	ARG	1	0.845	0.920	9.342	22.888	22.888	0.000	0.000	0.000	0.000
42	A	60	MET	0	-0.003	0.007	13.695	-0.489	-0.489	0.000	0.000	0.000	0.000
43	A	61	THR	0	-0.012	0.007	16.443	0.073	0.073	0.000	0.000	0.000	0.000
44	A	62	VAL	0	0.003	-0.017	18.278	0.529	0.529	0.000	0.000	0.000	0.000
45	A	63	SER	0	-0.029	-0.015	20.846	0.688	0.688	0.000	0.000	0.000	0.000
46	A	64	GLU	-1	-0.914	-0.939	23.139	-10.003	-10.003	0.000	0.000	0.000	0.000
47	A	65	ASN	0	-0.047	-0.024	25.877	0.210	0.210	0.000	0.000	0.000	0.000
48	A	66	SER	0	0.084	0.015	24.516	-0.243	-0.243	0.000	0.000	0.000	0.000
49	A	67	GLY	0	-0.023	0.006	24.173	-0.360	-0.360	0.000	0.000	0.000	0.000
50	A	68	ASP	-1	-0.859	-0.926	23.645	-11.523	-11.523	0.000	0.000	0.000	0.000
51	A	69	LEU	0	-0.002	0.005	19.971	-0.648	-0.648	0.000	0.000	0.000	0.000
52	A	70	TYR	0	0.001	0.000	19.245	-0.910	-0.910	0.000	0.000	0.000	0.000
53	A	71	HIS	0	0.034	0.007	18.809	-1.188	-1.188	0.000	0.000	0.000	0.000
54	A	72	GLU	-1	-0.741	-0.816	16.898	-15.123	-15.123	0.000	0.000	0.000	0.000
55	A	73	VAL	0	0.035	0.012	14.203	-1.085	-1.085	0.000	0.000	0.000	0.000
56	A	74	LYS	1	0.952	0.989	13.805	13.474	13.474	0.000	0.000	0.000	0.000
57	A	75	THR	0	-0.016	-0.023	14.335	-0.913	-0.913	0.000	0.000	0.000	0.000
58	A	76	MET	0	-0.046	-0.010	11.100	-1.368	-1.368	0.000	0.000	0.000	0.000
59	A	77	ILE	0	0.049	0.031	9.744	-2.362	-2.362	0.000	0.000	0.000	0.000
60	A	78	GLN	0	-0.050	-0.038	9.827	-1.258	-1.258	0.000	0.000	0.000	0.000
61	A	79	SER	0	-0.063	-0.038	10.753	-0.133	-0.133	0.000	0.000	0.000	0.000
62	A	80	LYS	1	0.893	0.944	5.460	30.634	30.634	0.000	0.000	0.000	0.000
63	A	81	SER	0	-0.033	-0.002	5.463	-2.771	-2.771	0.000	0.000	0.000	0.000
64	A	82	VAL	0	-0.002	-0.002	6.000	2.013	2.013	0.000	0.000	0.000	0.000
65	A	83	ASP	-1	-0.763	-0.844	1.910	-71.664	-71.377	9.007	-5.098	-4.196	-0.068
66	A	84	GLY	0	0.022	0.010	4.461	-0.870	-0.759	-0.001	-0.026	-0.083	0.000
67	A	85	PHE	0	-0.023	-0.024	8.246	0.937	0.937	0.000	0.000	0.000	0.000
68	A	86	ILE	0	0.019	0.007	11.824	0.067	0.067	0.000	0.000	0.000	0.000
69	A	87	LEU	0	0.003	0.018	15.171	0.302	0.302	0.000	0.000	0.000	0.000
70	A	88	LEU	0	-0.031	-0.028	18.350	0.238	0.238	0.000	0.000	0.000	0.000
71	A	89	TYR	0	-0.074	-0.072	20.784	0.706	0.706	0.000	0.000	0.000	0.000
72	A	90	SER	0	0.024	0.005	22.407	-0.499	-0.499	0.000	0.000	0.000	0.000
73	A	91	LEU	0	-0.005	-0.006	24.808	0.548	0.548	0.000	0.000	0.000	0.000
74	A	92	LYS	1	0.829	0.918	26.177	10.359	10.359	0.000	0.000	0.000	0.000
75	A	93	ASP	-1	-0.866	-0.943	26.809	-10.628	-10.628	0.000	0.000	0.000	0.000
76	A	94	ASP	-1	-0.757	-0.853	22.560	-13.155	-13.155	0.000	0.000	0.000	0.000
77	A	95	PRO	0	-0.016	-0.023	23.028	-0.517	-0.517	0.000	0.000	0.000	0.000
78	A	96	ILE	0	-0.003	0.002	17.629	-0.692	-0.692	0.000	0.000	0.000	0.000
79	A	97	GLU	-1	-0.743	-0.841	18.189	-15.129	-15.129	0.000	0.000	0.000	0.000
80	A	98	HIS	0	0.026	0.046	18.997	-1.133	-1.133	0.000	0.000	0.000	0.000
81	A	99	LEU	0	-0.051	-0.014	16.103	-0.530	-0.530	0.000	0.000	0.000	0.000
82	A	100	LEU	0	-0.010	-0.007	13.014	-1.099	-1.099	0.000	0.000	0.000	0.000
83	A	101	ASN	0	0.017	0.003	14.601	-1.767	-1.767	0.000	0.000	0.000	0.000
84	A	102	GLU	-1	-0.882	-0.943	16.260	-16.439	-16.439	0.000	0.000	0.000	0.000
85	A	103	PHE	0	-0.107	-0.060	12.553	-0.382	-0.382	0.000	0.000	0.000	0.000
86	A	104	LYS	1	0.756	0.887	11.872	16.581	16.581	0.000	0.000	0.000	0.000
87	A	105	VAL	0	-0.022	0.005	8.236	-2.582	-2.582	0.000	0.000	0.000	0.000
88	A	106	PRO	0	0.019	-0.003	7.316	2.150	2.150	0.000	0.000	0.000	0.000
89	A	107	TYR	0	-0.052	-0.067	10.574	-0.525	-0.525	0.000	0.000	0.000	0.000
90	A	108	LEU	0	-0.016	0.011	13.365	0.197	0.197	0.000	0.000	0.000	0.000
91	A	109	ILE	0	-0.006	0.001	16.297	-0.025	-0.025	0.000	0.000	0.000	0.000
92	A	110	VAL	0	-0.016	-0.010	19.528	0.125	0.125	0.000	0.000	0.000	0.000
93	A	111	GLY	0	0.015	0.001	21.890	0.420	0.420	0.000	0.000	0.000	0.000
94	A	112	LYS	1	0.838	0.902	24.108	9.762	9.762	0.000	0.000	0.000	0.000
95	A	113	SER	0	0.007	0.020	23.057	0.097	0.097	0.000	0.000	0.000	0.000
96	A	114	LEU	0	-0.018	-0.017	24.915	0.503	0.503	0.000	0.000	0.000	0.000
97	A	115	ASN	0	-0.061	-0.038	24.066	0.892	0.892	0.000	0.000	0.000	0.000
98	A	116	TYR	0	0.014	-0.006	20.987	-0.104	-0.104	0.000	0.000	0.000	0.000
99	A	117	GLU	-1	-0.889	-0.933	22.594	-12.576	-12.576	0.000	0.000	0.000	0.000
100	A	118	ASN	0	-0.053	-0.052	17.859	-1.350	-1.350	0.000	0.000	0.000	0.000
101	A	119	ILE	0	-0.016	0.006	16.805	-0.875	-0.875	0.000	0.000	0.000	0.000
102	A	120	ILE	0	-0.029	-0.002	14.612	0.779	0.779	0.000	0.000	0.000	0.000
103	A	121	HIS	0	-0.010	-0.016	18.645	-0.132	-0.132	0.000	0.000	0.000	0.000
104	A	122	ILE	0	-0.034	-0.022	19.753	0.151	0.151	0.000	0.000	0.000	0.000
105	A	123	ASP	-1	-0.768	-0.886	22.816	-11.136	-11.136	0.000	0.000	0.000	0.000
106	A	124	ASN	0	-0.026	-0.028	26.224	0.019	0.019	0.000	0.000	0.000	0.000
107	A	125	ASP	-1	-0.830	-0.909	29.847	-9.365	-9.365	0.000	0.000	0.000	0.000
108	A	126	ASN	0	-0.014	-0.028	29.477	0.522	0.522	0.000	0.000	0.000	0.000
109	A	127	ILE	0	-0.002	0.036	33.501	0.212	0.212	0.000	0.000	0.000	0.000
110	A	128	ASP	-1	-0.842	-0.925	36.444	-7.895	-7.895	0.000	0.000	0.000	0.000
111	A	129	ALA	0	-0.019	-0.006	35.153	0.225	0.225	0.000	0.000	0.000	0.000
112	A	130	ALA	0	0.009	0.003	37.256	0.173	0.173	0.000	0.000	0.000	0.000
113	A	131	TYR	0	-0.074	-0.028	39.597	0.253	0.253	0.000	0.000	0.000	0.000
114	A	132	GLN	0	-0.025	-0.035	40.660	0.435	0.435	0.000	0.000	0.000	0.000
115	A	133	LEU	0	-0.017	0.002	40.522	0.195	0.195	0.000	0.000	0.000	0.000
116	A	134	THR	0	-0.015	-0.028	42.953	0.210	0.210	0.000	0.000	0.000	0.000
117	A	135	GLN	0	0.001	0.003	45.444	0.307	0.307	0.000	0.000	0.000	0.000
118	A	136	TYR	0	-0.085	-0.077	45.629	0.178	0.178	0.000	0.000	0.000	0.000
119	A	137	LEU	0	0.019	0.008	45.924	0.184	0.184	0.000	0.000	0.000	0.000
120	A	138	TYR	0	0.029	0.014	49.111	0.206	0.206	0.000	0.000	0.000	0.000
121	A	139	HIS	0	-0.010	0.007	50.726	0.208	0.208	0.000	0.000	0.000	0.000
122	A	140	LEU	0	-0.040	-0.021	49.802	0.162	0.162	0.000	0.000	0.000	0.000
123	A	141	GLY	0	-0.001	0.001	53.133	0.151	0.151	0.000	0.000	0.000	0.000
124	A	142	HIS	0	0.025	0.040	51.217	0.136	0.136	0.000	0.000	0.000	0.000
125	A	143	ARG	1	0.845	0.903	53.502	5.746	5.746	0.000	0.000	0.000	0.000
126	A	144	HIS	0	0.004	0.021	53.680	0.017	0.017	0.000	0.000	0.000	0.000
127	A	145	ILE	0	0.025	0.019	47.291	0.011	0.011	0.000	0.000	0.000	0.000
128	A	146	LEU	0	0.025	0.025	47.054	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	147	PHE	0	-0.001	-0.005	38.398	-0.138	-0.138	0.000	0.000	0.000	0.000
130	A	148	LEU	0	-0.006	-0.003	42.718	0.057	0.057	0.000	0.000	0.000	0.000
131	A	149	GLN	0	0.030	-0.018	37.622	-0.316	-0.316	0.000	0.000	0.000	0.000
132	A	150	GLU	-1	-0.830	-0.903	32.184	-9.211	-9.211	0.000	0.000	0.000	0.000
133	A	151	SER	0	0.002	0.003	36.473	-0.030	-0.030	0.000	0.000	0.000	0.000
134	A	152	GLY	0	0.012	-0.011	32.613	-0.171	-0.171	0.000	0.000	0.000	0.000
135	A	153	HIS	0	0.011	0.020	31.329	0.065	0.065	0.000	0.000	0.000	0.000
136	A	154	TYR	0	0.019	-0.012	26.614	-0.230	-0.230	0.000	0.000	0.000	0.000
137	A	155	ALA	0	0.033	0.014	28.152	0.295	0.295	0.000	0.000	0.000	0.000
138	A	156	VAL	0	0.027	0.015	28.764	0.254	0.254	0.000	0.000	0.000	0.000
139	A	157	THR	0	-0.038	-0.023	30.633	0.146	0.146	0.000	0.000	0.000	0.000
140	A	158	GLU	-1	-0.822	-0.904	33.432	-8.081	-8.081	0.000	0.000	0.000	0.000
141	A	159	ASP	-1	-0.843	-0.901	31.392	-9.698	-9.698	0.000	0.000	0.000	0.000
142	A	160	ARG	1	0.829	0.906	31.201	9.658	9.658	0.000	0.000	0.000	0.000
143	A	161	SER	0	0.017	-0.002	36.849	0.325	0.325	0.000	0.000	0.000	0.000
144	A	162	VAL	0	-0.004	-0.011	37.926	0.252	0.252	0.000	0.000	0.000	0.000
145	A	163	GLY	0	0.038	0.007	38.771	0.184	0.184	0.000	0.000	0.000	0.000
146	A	164	PHE	0	-0.037	-0.023	40.202	0.159	0.159	0.000	0.000	0.000	0.000
147	A	165	LYS	1	0.791	0.832	41.225	7.703	7.703	0.000	0.000	0.000	0.000
148	A	166	GLN	0	0.002	-0.005	40.606	0.069	0.069	0.000	0.000	0.000	0.000
149	A	167	TYR	0	0.065	0.036	44.547	0.164	0.164	0.000	0.000	0.000	0.000
150	A	168	CYS	0	-0.054	-0.025	46.439	0.185	0.185	0.000	0.000	0.000	0.000
151	A	169	ASP	-1	-0.817	-0.894	47.858	-6.291	-6.291	0.000	0.000	0.000	0.000
152	A	170	ASP	-1	-0.878	-0.904	46.879	-6.714	-6.714	0.000	0.000	0.000	0.000
153	A	171	VAL	0	-0.091	-0.041	50.114	0.143	0.143	0.000	0.000	0.000	0.000
154	A	172	LYS	1	0.711	0.825	51.711	6.340	6.340	0.000	0.000	0.000	0.000
155	A	173	ILE	0	-0.049	-0.010	50.759	0.156	0.156	0.000	0.000	0.000	0.000
156	A	174	SER	0	-0.008	-0.013	52.212	-0.039	-0.039	0.000	0.000	0.000	0.000
157	A	175	ASN	0	0.001	-0.001	47.437	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	176	ASP	-1	-0.902	-0.948	47.257	-6.290	-6.290	0.000	0.000	0.000	0.000
159	A	177	CYM	-1	-0.803	-0.835	42.376	-7.591	-7.591	0.000	0.000	0.000	0.000
160	A	178	VAL	0	-0.004	0.008	44.147	0.061	0.061	0.000	0.000	0.000	0.000
161	A	179	VAL	0	-0.018	-0.006	38.960	-0.113	-0.113	0.000	0.000	0.000	0.000
162	A	180	ILE	0	0.014	0.015	40.991	0.140	0.140	0.000	0.000	0.000	0.000
163	A	181	LYS	1	0.848	0.918	37.696	7.738	7.738	0.000	0.000	0.000	0.000
164	A	182	SER	0	-0.036	-0.045	39.609	-0.159	-0.159	0.000	0.000	0.000	0.000
165	A	183	MET	0	0.040	0.015	41.482	0.042	0.042	0.000	0.000	0.000	0.000
166	A	184	ASN	0	-0.030	-0.006	43.587	0.079	0.079	0.000	0.000	0.000	0.000
167	A	185	ASP	-1	-0.791	-0.883	44.140	-6.847	-6.847	0.000	0.000	0.000	0.000
168	A	186	LEU	0	-0.013	-0.005	42.996	0.077	0.077	0.000	0.000	0.000	0.000
169	A	187	ARG	1	0.829	0.887	46.371	6.437	6.437	0.000	0.000	0.000	0.000
170	A	188	ASP	-1	-0.920	-0.949	49.523	-5.990	-5.990	0.000	0.000	0.000	0.000
171	A	189	PHE	0	-0.059	-0.025	47.819	0.101	0.101	0.000	0.000	0.000	0.000
172	A	190	ILE	0	-0.083	-0.033	50.451	0.016	0.016	0.000	0.000	0.000	0.000
173	A	199	HIS	0	-0.018	-0.014	57.991	0.105	0.105	0.000	0.000	0.000	0.000
174	A	200	MET	0	-0.041	-0.023	55.492	-0.040	-0.040	0.000	0.000	0.000	0.000
175	A	201	PRO	0	-0.004	0.002	51.350	0.047	0.047	0.000	0.000	0.000	0.000
176	A	202	SER	0	-0.012	-0.038	53.601	0.021	0.021	0.000	0.000	0.000	0.000
177	A	203	VAL	0	-0.032	-0.024	47.839	-0.014	-0.014	0.000	0.000	0.000	0.000
178	A	204	ILE	0	0.015	0.012	45.527	-0.011	-0.011	0.000	0.000	0.000	0.000
179	A	205	ILE	0	0.002	0.006	41.282	-0.072	-0.072	0.000	0.000	0.000	0.000
180	A	206	THR	0	0.023	0.007	39.928	0.074	0.074	0.000	0.000	0.000	0.000
181	A	207	SER	0	-0.004	-0.026	35.499	-0.012	-0.012	0.000	0.000	0.000	0.000
182	A	208	ASP	-1	-0.762	-0.884	33.039	-9.409	-9.409	0.000	0.000	0.000	0.000
183	A	209	VAL	0	-0.003	0.000	33.923	0.292	0.292	0.000	0.000	0.000	0.000
184	A	210	MET	0	-0.026	-0.005	32.657	0.275	0.275	0.000	0.000	0.000	0.000
185	A	211	LEU	0	-0.009	-0.003	36.401	0.191	0.191	0.000	0.000	0.000	0.000
186	A	212	ASN	0	-0.023	-0.017	38.915	0.259	0.259	0.000	0.000	0.000	0.000
187	A	213	MET	0	0.011	0.000	38.735	0.122	0.122	0.000	0.000	0.000	0.000
188	A	214	GLN	0	-0.018	-0.006	38.783	0.239	0.239	0.000	0.000	0.000	0.000
189	A	215	LEU	0	0.054	0.021	42.604	0.164	0.164	0.000	0.000	0.000	0.000
190	A	216	LEU	0	-0.015	-0.009	43.783	0.175	0.175	0.000	0.000	0.000	0.000
191	A	217	ASN	0	-0.064	-0.026	45.353	0.139	0.139	0.000	0.000	0.000	0.000
192	A	218	VAL	0	0.038	0.019	46.617	0.145	0.145	0.000	0.000	0.000	0.000
193	A	219	LEU	0	0.009	0.002	48.467	0.145	0.145	0.000	0.000	0.000	0.000
194	A	220	TYR	0	-0.027	-0.010	50.135	0.156	0.156	0.000	0.000	0.000	0.000
195	A	221	GLU	-1	-0.870	-0.895	50.605	-5.971	-5.971	0.000	0.000	0.000	0.000
196	A	222	TYR	0	-0.088	-0.066	51.931	0.148	0.148	0.000	0.000	0.000	0.000
197	A	223	GLN	0	-0.091	-0.050	54.901	0.154	0.154	0.000	0.000	0.000	0.000
198	A	224	LEU	0	0.008	0.026	53.763	0.072	0.072	0.000	0.000	0.000	0.000
199	A	225	ARG	1	0.793	0.897	53.663	5.499	5.499	0.000	0.000	0.000	0.000
200	A	226	ILE	0	-0.006	0.015	49.104	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	227	PRO	0	-0.066	-0.043	51.972	-0.009	-0.009	0.000	0.000	0.000	0.000
202	A	228	GLU	-1	-0.864	-0.942	53.299	-5.595	-5.595	0.000	0.000	0.000	0.000
203	A	229	ASP	-1	-0.859	-0.917	56.399	-5.303	-5.303	0.000	0.000	0.000	0.000
204	A	230	ILE	0	-0.034	-0.020	51.668	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	231	GLN	0	0.038	0.027	50.300	-0.147	-0.147	0.000	0.000	0.000	0.000
206	A	232	THR	0	0.012	-0.029	45.673	0.021	0.021	0.000	0.000	0.000	0.000
207	A	233	ALA	0	0.006	0.023	43.396	0.011	0.011	0.000	0.000	0.000	0.000
208	A	234	THR	0	-0.013	0.003	38.476	-0.080	-0.080	0.000	0.000	0.000	0.000
209	A	235	PHE	0	0.026	0.009	34.842	-0.014	-0.014	0.000	0.000	0.000	0.000
210	A	236	ASN	0	0.027	0.008	30.819	-0.198	-0.198	0.000	0.000	0.000	0.000
211	A	237	THR	0	0.012	-0.009	33.767	0.015	0.015	0.000	0.000	0.000	0.000
212	A	238	SER	0	0.013	0.000	33.188	-0.241	-0.241	0.000	0.000	0.000	0.000
213	A	239	PHE	0	0.017	0.000	34.732	0.234	0.234	0.000	0.000	0.000	0.000
214	A	240	LEU	0	0.042	0.012	34.687	0.219	0.219	0.000	0.000	0.000	0.000
215	A	241	THR	0	0.046	0.034	37.355	0.107	0.107	0.000	0.000	0.000	0.000
216	A	242	GLU	-1	-0.847	-0.891	38.806	-7.374	-7.374	0.000	0.000	0.000	0.000
217	A	243	ASN	0	-0.092	-0.051	39.857	0.330	0.330	0.000	0.000	0.000	0.000
218	A	244	ALA	0	0.006	0.029	41.942	0.065	0.065	0.000	0.000	0.000	0.000
219	A	245	THR	0	-0.075	-0.023	43.426	0.143	0.143	0.000	0.000	0.000	0.000
220	A	246	PRO	0	0.042	0.016	47.088	0.035	0.035	0.000	0.000	0.000	0.000
221	A	247	SER	0	0.056	0.018	44.364	-0.073	-0.073	0.000	0.000	0.000	0.000
222	A	248	GLN	0	0.024	0.022	41.726	0.054	0.054	0.000	0.000	0.000	0.000
223	A	249	THR	0	-0.019	-0.019	42.175	-0.196	-0.196	0.000	0.000	0.000	0.000
224	A	250	SER	0	-0.019	-0.009	38.428	-0.096	-0.096	0.000	0.000	0.000	0.000
225	A	251	VAL	0	0.000	0.007	35.713	0.029	0.029	0.000	0.000	0.000	0.000
226	A	252	ASN	0	0.004	-0.007	33.413	-0.367	-0.367	0.000	0.000	0.000	0.000
227	A	253	ILE	0	-0.002	-0.018	30.073	0.082	0.082	0.000	0.000	0.000	0.000
228	A	254	ASN	0	-0.027	0.000	29.322	-0.265	-0.265	0.000	0.000	0.000	0.000
229	A	255	PRO	0	0.078	0.037	26.725	-0.444	-0.444	0.000	0.000	0.000	0.000
230	A	256	ASP	-1	-0.819	-0.910	24.694	-11.512	-11.512	0.000	0.000	0.000	0.000
231	A	257	VAL	0	0.015	0.003	23.619	-0.684	-0.684	0.000	0.000	0.000	0.000
232	A	258	LEU	0	-0.008	0.020	23.502	-0.698	-0.698	0.000	0.000	0.000	0.000
233	A	259	GLY	0	0.042	0.012	20.613	-0.704	-0.704	0.000	0.000	0.000	0.000
234	A	260	PHE	0	0.008	0.002	19.179	-1.052	-1.052	0.000	0.000	0.000	0.000
235	A	261	THR	0	-0.030	-0.023	18.880	-0.863	-0.863	0.000	0.000	0.000	0.000
236	A	262	ALA	0	0.006	0.030	17.847	-0.883	-0.883	0.000	0.000	0.000	0.000
237	A	263	GLY	0	0.028	0.010	14.773	-1.189	-1.189	0.000	0.000	0.000	0.000
238	A	264	ASN	0	-0.058	-0.048	13.904	-1.881	-1.881	0.000	0.000	0.000	0.000
239	A	265	THR	0	0.001	-0.014	14.674	-0.747	-0.747	0.000	0.000	0.000	0.000
240	A	266	ILE	0	0.012	0.019	10.533	-0.983	-0.983	0.000	0.000	0.000	0.000
241	A	267	ILE	0	0.002	0.004	9.583	-2.443	-2.443	0.000	0.000	0.000	0.000
242	A	268	ASP	-1	-0.890	-0.932	10.958	-20.646	-20.646	0.000	0.000	0.000	0.000
243	A	269	VAL	0	-0.065	-0.020	10.181	-0.045	-0.045	0.000	0.000	0.000	0.000
244	A	270	LEU	0	-0.041	-0.011	6.181	-2.746	-2.746	0.000	0.000	0.000	0.000
245	A	271	ARG	1	0.838	0.921	6.221	22.763	22.763	0.000	0.000	0.000	0.000
246	A	272	ASN	0	-0.055	-0.034	8.070	2.418	2.418	0.000	0.000	0.000	0.000
247	A	273	GLU	-1	-0.868	-0.911	8.423	-29.956	-29.956	0.000	0.000	0.000	0.000
248	A	274	THR	0	-0.056	-0.047	10.647	2.335	2.335	0.000	0.000	0.000	0.000
249	A	275	ILE	0	-0.004	-0.010	12.942	0.310	0.310	0.000	0.000	0.000	0.000
250	A	276	SER	0	0.018	0.019	16.002	-0.026	-0.026	0.000	0.000	0.000	0.000
251	A	277	PHE	0	0.059	0.008	13.002	0.892	0.892	0.000	0.000	0.000	0.000
252	A	278	ARG	1	0.823	0.922	19.002	15.245	15.245	0.000	0.000	0.000	0.000
253	A	279	GLU	-1	-0.812	-0.878	20.418	-12.628	-12.628	0.000	0.000	0.000	0.000
254	A	280	LYS	1	0.798	0.878	19.159	16.156	16.156	0.000	0.000	0.000	0.000
255	A	281	LEU	0	0.052	0.034	24.535	-0.090	-0.090	0.000	0.000	0.000	0.000
256	A	282	ILE	0	-0.031	-0.013	25.126	0.149	0.149	0.000	0.000	0.000	0.000
257	A	283	SER	0	0.011	0.003	28.802	0.195	0.195	0.000	0.000	0.000	0.000
258	A	284	THR	0	0.017	0.012	32.174	-0.056	-0.056	0.000	0.000	0.000	0.000
259	A	285	GLN	0	0.007	0.003	34.169	0.071	0.071	0.000	0.000	0.000	0.000
260	A	286	ILE	0	0.011	0.020	38.008	-0.081	-0.081	0.000	0.000	0.000	0.000
261	A	287	VAL	0	-0.027	-0.010	38.558	0.062	0.062	0.000	0.000	0.000	0.000
262	A	288	GLU	-1	-0.832	-0.884	41.654	-6.612	-6.612	0.000	0.000	0.000	0.000
263	A	289	ARG	1	0.732	0.820	41.395	7.290	7.290	0.000	0.000	0.000	0.000
264	A	290	VAL	0	0.030	0.009	46.420	0.100	0.100	0.000	0.000	0.000	0.000
265	A	291	SER	0	-0.026	-0.009	46.286	0.100	0.100	0.000	0.000	0.000	0.000
266	A	292	THR	0	0.038	0.031	47.389	-0.022	-0.022	0.000	0.000	0.000	0.000
267	A	293	THR	0	-0.009	-0.010	50.027	0.008	0.008	0.000	0.000	0.000	0.000
268	A	294	LYS	1	0.837	0.923	53.102	5.726	5.726	0.000	0.000	0.000	0.000
269	A	295	ILE	0	-0.027	0.006	55.314	0.083	0.083	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:19:LYS)