FMO DATABASE

FMODB ID: 6NZ9Z

Calculation Name: 1LGY-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 1LGY

Chain ID: A

ChEMBL ID:
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UniProt ID: P61871

Base Structure: X-ray

Registration Date: 2023-06-22

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	OptHSide
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	262
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3675799.791135
FMO2-HF: Nuclear repulsion	3573671.89113
FMO2-HF: Total energy	-102127.900005
FMO2-MP2: Total energy	-102428.365145

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.
-54.022	-48.017	13.771	-6.178	-13.598	-0.081

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 : 0.946 / q_NPA : 0.972

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	VAL	0	0.001	0.024	3.044	3.258	5.170	0.013	-0.799	-1.126	0.000
4	A	8	ALA	0	0.038	0.019	5.180	0.831	0.865	-0.001	-0.004	-0.028	0.000
5	A	9	ALA	0	-0.021	-0.004	8.826	-1.205	-1.205	0.000	0.000	0.000	0.000
6	A	10	THR	0	0.032	0.022	11.160	2.197	2.197	0.000	0.000	0.000	0.000
7	A	11	THR	0	0.073	0.012	13.314	-0.194	-0.194	0.000	0.000	0.000	0.000
8	A	12	ALA	0	0.009	-0.001	16.379	0.244	0.244	0.000	0.000	0.000	0.000
9	A	13	GLN	0	0.067	0.028	9.827	0.814	0.814	0.000	0.000	0.000	0.000
10	A	14	ILE	0	-0.018	0.003	14.720	0.131	0.131	0.000	0.000	0.000	0.000
11	A	15	GLN	0	-0.027	-0.003	17.077	0.565	0.565	0.000	0.000	0.000	0.000
12	A	16	GLU	-1	-0.866	-0.916	16.187	-18.050	-18.050	0.000	0.000	0.000	0.000
13	A	17	PHE	0	0.016	-0.013	11.353	0.237	0.237	0.000	0.000	0.000	0.000
14	A	18	THR	0	-0.027	-0.018	17.655	0.653	0.653	0.000	0.000	0.000	0.000
15	A	19	LYS	1	0.871	0.940	21.227	14.005	14.005	0.000	0.000	0.000	0.000
16	A	20	TYR	0	-0.066	-0.064	18.205	1.167	1.167	0.000	0.000	0.000	0.000
17	A	21	ALA	0	0.025	0.039	21.131	0.247	0.247	0.000	0.000	0.000	0.000
18	A	22	GLY	0	0.048	0.008	22.581	0.548	0.548	0.000	0.000	0.000	0.000
19	A	23	ILE	0	-0.036	-0.013	24.543	0.555	0.555	0.000	0.000	0.000	0.000
20	A	24	ALA	0	0.017	0.032	23.430	0.512	0.512	0.000	0.000	0.000	0.000
21	A	25	ALA	0	0.037	0.022	25.560	0.427	0.427	0.000	0.000	0.000	0.000
22	A	26	THR	0	-0.068	-0.057	28.319	0.551	0.551	0.000	0.000	0.000	0.000
23	A	27	ALA	0	0.003	0.004	29.047	0.413	0.413	0.000	0.000	0.000	0.000
24	A	28	TYR	0	-0.015	-0.034	26.959	0.371	0.371	0.000	0.000	0.000	0.000
25	A	29	CYS	0	-0.118	-0.013	32.772	0.576	0.576	0.000	0.000	0.000	0.000
26	A	30	ARG	1	1.063	1.019	35.698	7.876	7.876	0.000	0.000	0.000	0.000
27	A	31	SER	0	-0.014	-0.008	38.437	0.032	0.032	0.000	0.000	0.000	0.000
28	A	32	VAL	0	-0.002	0.018	33.278	0.095	0.095	0.000	0.000	0.000	0.000
29	A	33	VAL	0	0.023	0.035	33.315	0.127	0.127	0.000	0.000	0.000	0.000
30	A	34	PRO	0	-0.030	-0.036	36.652	-0.048	-0.048	0.000	0.000	0.000	0.000
31	A	35	GLY	0	-0.043	-0.033	39.267	0.176	0.176	0.000	0.000	0.000	0.000
32	A	36	ASN	0	-0.040	-0.028	38.715	0.092	0.092	0.000	0.000	0.000	0.000
33	A	37	LYS	1	0.845	0.914	39.031	7.841	7.841	0.000	0.000	0.000	0.000
34	A	38	TRP	0	0.030	-0.004	30.402	-0.210	-0.210	0.000	0.000	0.000	0.000
35	A	39	ASP	-1	-0.862	-0.921	37.079	-7.946	-7.946	0.000	0.000	0.000	0.000
36	A	40	CYS	0	-0.003	0.022	30.771	-0.227	-0.227	0.000	0.000	0.000	0.000
37	A	41	VAL	0	0.033	0.005	34.076	-0.101	-0.101	0.000	0.000	0.000	0.000
38	A	42	GLN	0	0.054	-0.002	29.281	-0.307	-0.307	0.000	0.000	0.000	0.000
39	A	44	GLN	0	0.023	0.018	32.228	-0.199	-0.199	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.906	0.975	27.574	11.360	11.360	0.000	0.000	0.000	0.000
41	A	46	TRP	0	0.008	0.014	24.888	-0.385	-0.385	0.000	0.000	0.000	0.000
42	A	47	VAL	0	-0.027	-0.026	28.539	-0.247	-0.247	0.000	0.000	0.000	0.000
43	A	48	PRO	0	0.064	0.044	30.553	0.202	0.202	0.000	0.000	0.000	0.000
44	A	49	ASP	-1	-0.852	-0.918	33.130	-9.420	-9.420	0.000	0.000	0.000	0.000
45	A	50	GLY	0	-0.010	0.002	33.662	0.047	0.047	0.000	0.000	0.000	0.000
46	A	51	LYS	1	0.820	0.910	34.270	9.228	9.228	0.000	0.000	0.000	0.000
47	A	52	ILE	0	0.012	-0.003	34.762	-0.264	-0.264	0.000	0.000	0.000	0.000
48	A	53	ILE	0	-0.072	-0.030	34.087	0.212	0.212	0.000	0.000	0.000	0.000
49	A	54	THR	0	0.042	0.018	34.319	0.269	0.269	0.000	0.000	0.000	0.000
50	A	55	THR	0	-0.006	-0.001	34.817	-0.223	-0.223	0.000	0.000	0.000	0.000
51	A	56	PHE	0	0.011	0.017	29.922	0.168	0.168	0.000	0.000	0.000	0.000
52	A	57	THR	0	0.023	-0.017	34.748	-0.198	-0.198	0.000	0.000	0.000	0.000
53	A	58	SER	0	-0.007	0.007	34.888	0.284	0.284	0.000	0.000	0.000	0.000
54	A	59	LEU	0	0.002	-0.024	36.825	-0.087	-0.087	0.000	0.000	0.000	0.000
55	A	60	LEU	0	-0.022	0.011	37.901	0.037	0.037	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.006	-0.011	33.352	-0.105	-0.105	0.000	0.000	0.000	0.000
57	A	62	ASP	-1	-0.819	-0.891	33.897	-9.416	-9.416	0.000	0.000	0.000	0.000
58	A	63	THR	0	0.013	0.022	29.820	-0.404	-0.404	0.000	0.000	0.000	0.000
59	A	64	ASN	0	-0.091	-0.052	31.622	0.567	0.567	0.000	0.000	0.000	0.000
60	A	65	GLY	0	0.057	0.010	30.528	-0.469	-0.469	0.000	0.000	0.000	0.000
61	A	66	TYR	0	-0.031	-0.035	29.508	0.338	0.338	0.000	0.000	0.000	0.000
62	A	67	VAL	0	0.018	0.024	30.060	-0.443	-0.443	0.000	0.000	0.000	0.000
63	A	68	LEU	0	-0.007	0.015	29.786	0.356	0.356	0.000	0.000	0.000	0.000
64	A	69	ARG	1	0.816	0.888	30.322	8.779	8.779	0.000	0.000	0.000	0.000
65	A	70	SER	0	0.005	-0.020	29.846	0.144	0.144	0.000	0.000	0.000	0.000
66	A	71	ASP	-1	-0.755	-0.838	31.045	-9.381	-9.381	0.000	0.000	0.000	0.000
67	A	72	LYS	1	0.886	0.953	31.881	9.172	9.172	0.000	0.000	0.000	0.000
68	A	73	GLN	0	0.033	0.007	26.831	-0.541	-0.541	0.000	0.000	0.000	0.000
69	A	74	LYS	1	0.908	0.974	27.138	9.625	9.625	0.000	0.000	0.000	0.000
70	A	75	THR	0	-0.032	-0.013	24.686	-0.590	-0.590	0.000	0.000	0.000	0.000
71	A	76	ILE	0	-0.004	0.004	26.747	0.527	0.527	0.000	0.000	0.000	0.000
72	A	77	TYR	0	0.008	-0.005	23.955	-0.680	-0.680	0.000	0.000	0.000	0.000
73	A	78	LEU	0	0.020	0.019	25.223	0.477	0.477	0.000	0.000	0.000	0.000
74	A	79	VAL	0	-0.046	-0.014	25.015	-0.647	-0.647	0.000	0.000	0.000	0.000
75	A	80	PHE	0	0.010	-0.003	24.680	0.502	0.502	0.000	0.000	0.000	0.000
76	A	81	ARG	1	0.802	0.877	26.710	9.371	9.371	0.000	0.000	0.000	0.000
77	A	82	GLY	0	0.024	0.024	28.464	0.237	0.237	0.000	0.000	0.000	0.000
78	A	83	THR	0	0.060	0.034	30.091	0.088	0.088	0.000	0.000	0.000	0.000
79	A	84	ASN	0	-0.009	-0.007	30.770	-0.219	-0.219	0.000	0.000	0.000	0.000
80	A	85	SER	0	-0.007	0.010	32.195	0.172	0.172	0.000	0.000	0.000	0.000
81	A	86	PHE	0	0.038	-0.011	28.095	-0.058	-0.058	0.000	0.000	0.000	0.000
82	A	87	ARG	1	0.934	0.949	29.856	9.376	9.376	0.000	0.000	0.000	0.000
83	A	88	SER	0	0.072	0.045	31.949	0.004	0.004	0.000	0.000	0.000	0.000
84	A	89	ALA	0	-0.027	0.014	29.229	0.014	0.014	0.000	0.000	0.000	0.000
85	A	90	ILE	0	-0.070	-0.044	25.737	-0.225	-0.225	0.000	0.000	0.000	0.000
86	A	91	THR	0	-0.057	-0.062	28.840	-0.110	-0.110	0.000	0.000	0.000	0.000
87	A	92	ASP	-1	-0.883	-0.898	31.918	-8.892	-8.892	0.000	0.000	0.000	0.000
88	A	93	ILE	0	-0.021	0.010	26.171	-0.085	-0.085	0.000	0.000	0.000	0.000
89	A	94	VAL	0	0.030	0.005	30.076	0.186	0.186	0.000	0.000	0.000	0.000
90	A	95	PHE	0	-0.013	-0.013	25.907	-0.445	-0.445	0.000	0.000	0.000	0.000
91	A	96	ASN	0	0.054	0.021	27.496	-0.167	-0.167	0.000	0.000	0.000	0.000
92	A	97	PHE	0	-0.030	-0.027	21.936	-0.227	-0.227	0.000	0.000	0.000	0.000
93	A	98	SER	0	0.025	0.013	26.948	0.574	0.574	0.000	0.000	0.000	0.000
94	A	99	ASP	-1	-0.851	-0.916	26.440	-11.876	-11.876	0.000	0.000	0.000	0.000
95	A	100	TYR	0	-0.049	-0.050	21.640	0.270	0.270	0.000	0.000	0.000	0.000
96	A	101	LYS	1	0.911	0.926	25.262	10.186	10.186	0.000	0.000	0.000	0.000
97	A	102	PRO	0	-0.021	0.010	23.733	0.181	0.181	0.000	0.000	0.000	0.000
98	A	103	VAL	0	0.016	0.018	19.906	-0.087	-0.087	0.000	0.000	0.000	0.000
99	A	104	LYS	1	1.002	1.008	23.306	12.636	12.636	0.000	0.000	0.000	0.000
100	A	105	GLY	0	0.029	0.002	22.749	-0.512	-0.512	0.000	0.000	0.000	0.000
101	A	106	ALA	0	-0.033	-0.005	20.667	-0.422	-0.422	0.000	0.000	0.000	0.000
102	A	107	LYS	1	0.855	0.910	21.856	12.433	12.433	0.000	0.000	0.000	0.000
103	A	108	VAL	0	0.031	0.015	21.057	-0.765	-0.765	0.000	0.000	0.000	0.000
104	A	109	HIS	0	-0.012	-0.011	23.295	0.507	0.507	0.000	0.000	0.000	0.000
105	A	110	ALA	0	0.026	0.013	25.250	0.076	0.076	0.000	0.000	0.000	0.000
106	A	111	GLY	0	0.007	0.004	28.851	0.267	0.267	0.000	0.000	0.000	0.000
107	A	112	PHE	0	0.009	-0.005	23.105	0.155	0.155	0.000	0.000	0.000	0.000
108	A	113	LEU	0	0.070	0.040	26.329	0.000	0.000	0.000	0.000	0.000	0.000
109	A	114	SER	0	-0.036	-0.020	27.745	0.319	0.319	0.000	0.000	0.000	0.000
110	A	115	SER	0	-0.007	-0.025	29.589	0.263	0.263	0.000	0.000	0.000	0.000
111	A	116	TYR	0	-0.013	0.000	26.456	0.073	0.073	0.000	0.000	0.000	0.000
112	A	117	GLU	-1	-0.918	-0.967	29.189	-10.040	-10.040	0.000	0.000	0.000	0.000
113	A	118	GLN	0	-0.017	0.002	31.869	0.326	0.326	0.000	0.000	0.000	0.000
114	A	119	VAL	0	0.035	0.024	30.431	0.191	0.191	0.000	0.000	0.000	0.000
115	A	120	VAL	0	-0.040	0.002	29.704	-0.030	-0.030	0.000	0.000	0.000	0.000
116	A	121	ASN	0	-0.034	-0.037	31.614	-0.110	-0.110	0.000	0.000	0.000	0.000
117	A	122	ASP	-1	-0.859	-0.918	34.345	-8.613	-8.613	0.000	0.000	0.000	0.000
118	A	123	TYR	0	-0.042	-0.043	26.805	-0.098	-0.098	0.000	0.000	0.000	0.000
119	A	124	PHE	0	-0.027	-0.001	27.190	0.024	0.024	0.000	0.000	0.000	0.000
120	A	125	PRO	0	0.048	0.002	31.463	-0.085	-0.085	0.000	0.000	0.000	0.000
121	A	126	VAL	0	0.042	0.021	33.735	0.067	0.067	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.011	-0.013	27.530	-0.019	-0.019	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.034	-0.027	30.825	0.152	0.152	0.000	0.000	0.000	0.000
124	A	129	GLU	-1	-0.857	-0.910	32.163	-8.561	-8.561	0.000	0.000	0.000	0.000
125	A	130	GLN	0	0.002	-0.017	32.053	0.028	0.028	0.000	0.000	0.000	0.000
126	A	131	LEU	0	0.011	0.011	27.198	-0.054	-0.054	0.000	0.000	0.000	0.000
127	A	132	THR	0	-0.031	-0.011	31.431	-0.111	-0.111	0.000	0.000	0.000	0.000
128	A	133	ALA	0	-0.029	0.002	34.830	0.181	0.181	0.000	0.000	0.000	0.000
129	A	134	HIS	1	0.811	0.905	32.527	9.372	9.372	0.000	0.000	0.000	0.000
130	A	135	PRO	0	0.071	0.031	31.075	-0.399	-0.399	0.000	0.000	0.000	0.000
131	A	136	THR	0	-0.021	-0.005	29.050	-0.221	-0.221	0.000	0.000	0.000	0.000
132	A	137	TYR	0	-0.121	-0.082	27.754	-0.224	-0.224	0.000	0.000	0.000	0.000
133	A	138	LYS	1	0.926	0.969	20.433	14.659	14.659	0.000	0.000	0.000	0.000
134	A	139	VAL	0	0.033	0.018	23.366	0.394	0.394	0.000	0.000	0.000	0.000
135	A	140	ILE	0	-0.038	-0.009	20.126	-0.738	-0.738	0.000	0.000	0.000	0.000
136	A	141	VAL	0	-0.010	0.002	20.648	0.710	0.710	0.000	0.000	0.000	0.000
137	A	142	THR	0	-0.056	-0.058	20.381	-0.751	-0.751	0.000	0.000	0.000	0.000
138	A	143	GLY	0	0.068	0.027	21.555	0.777	0.777	0.000	0.000	0.000	0.000
139	A	144	HIS	0	0.058	0.058	21.622	-0.545	-0.545	0.000	0.000	0.000	0.000
140	A	145	SER	0	-0.026	-0.020	22.836	0.525	0.525	0.000	0.000	0.000	0.000
141	A	146	LEU	0	0.010	-0.011	23.123	-0.499	-0.499	0.000	0.000	0.000	0.000
142	A	147	GLY	0	0.044	0.026	25.025	0.003	0.003	0.000	0.000	0.000	0.000
143	A	148	GLY	0	-0.011	-0.018	20.883	-0.191	-0.191	0.000	0.000	0.000	0.000
144	A	149	ALA	0	-0.002	0.002	20.257	-0.686	-0.686	0.000	0.000	0.000	0.000
145	A	150	GLN	0	-0.030	-0.032	21.958	-0.046	-0.046	0.000	0.000	0.000	0.000
146	A	151	ALA	0	0.039	0.025	20.839	0.027	0.027	0.000	0.000	0.000	0.000
147	A	152	LEU	0	0.000	0.006	15.798	-0.194	-0.194	0.000	0.000	0.000	0.000
148	A	153	LEU	0	0.007	-0.009	19.206	-0.189	-0.189	0.000	0.000	0.000	0.000
149	A	154	ALA	0	0.017	0.016	21.991	0.324	0.324	0.000	0.000	0.000	0.000
150	A	155	GLY	0	-0.013	-0.014	19.960	0.252	0.252	0.000	0.000	0.000	0.000
151	A	156	MET	0	-0.018	-0.009	16.188	-0.289	-0.289	0.000	0.000	0.000	0.000
152	A	157	ASP	-1	-0.803	-0.886	20.347	-11.551	-11.551	0.000	0.000	0.000	0.000
153	A	158	LEU	0	-0.018	-0.009	23.188	0.440	0.440	0.000	0.000	0.000	0.000
154	A	159	TYR	0	-0.026	-0.020	18.407	0.227	0.227	0.000	0.000	0.000	0.000
155	A	160	GLN	0	0.001	0.051	22.089	-0.326	-0.326	0.000	0.000	0.000	0.000
156	A	161	ARG	1	0.857	0.918	24.159	11.171	11.171	0.000	0.000	0.000	0.000
157	A	162	GLU	-1	-0.757	-0.831	26.198	-10.140	-10.140	0.000	0.000	0.000	0.000
158	A	163	PRO	0	0.004	0.001	25.919	-0.436	-0.436	0.000	0.000	0.000	0.000
159	A	164	ARG	1	0.778	0.855	25.992	9.935	9.935	0.000	0.000	0.000	0.000
160	A	165	LEU	0	-0.031	0.005	22.631	-0.194	-0.194	0.000	0.000	0.000	0.000
161	A	166	SER	0	0.054	0.029	20.189	-0.235	-0.235	0.000	0.000	0.000	0.000
162	A	167	PRO	0	0.047	0.003	15.078	0.307	0.307	0.000	0.000	0.000	0.000
163	A	168	LYS	1	0.918	0.982	17.032	13.366	13.366	0.000	0.000	0.000	0.000
164	A	169	ASN	0	-0.046	-0.059	19.695	-0.234	-0.234	0.000	0.000	0.000	0.000
165	A	170	LEU	0	0.019	0.039	19.255	0.685	0.685	0.000	0.000	0.000	0.000
166	A	171	SER	0	0.032	0.017	16.686	-1.351	-1.351	0.000	0.000	0.000	0.000
167	A	172	ILE	0	0.015	0.011	15.885	1.124	1.124	0.000	0.000	0.000	0.000
168	A	173	PHE	0	0.028	0.011	15.230	-1.511	-1.511	0.000	0.000	0.000	0.000
169	A	174	THR	0	-0.046	0.003	16.366	1.132	1.132	0.000	0.000	0.000	0.000
170	A	175	VAL	0	0.030	0.027	17.217	-1.018	-1.018	0.000	0.000	0.000	0.000
171	A	176	GLY	0	0.005	-0.005	18.637	0.786	0.786	0.000	0.000	0.000	0.000
172	A	177	GLY	0	-0.002	-0.004	18.627	0.626	0.626	0.000	0.000	0.000	0.000
173	A	178	PRO	0	0.006	0.013	18.212	-0.718	-0.718	0.000	0.000	0.000	0.000
174	A	179	ARG	1	0.758	0.863	14.716	18.367	18.367	0.000	0.000	0.000	0.000
175	A	180	VAL	0	0.040	0.006	18.344	0.967	0.967	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.029	0.012	18.546	0.891	0.891	0.000	0.000	0.000	0.000
177	A	182	ASN	0	0.034	0.041	18.422	-1.018	-1.018	0.000	0.000	0.000	0.000
178	A	183	PRO	0	0.021	-0.006	15.447	-0.626	-0.626	0.000	0.000	0.000	0.000
179	A	184	THR	0	-0.015	-0.004	15.526	-1.118	-1.118	0.000	0.000	0.000	0.000
180	A	185	PHE	0	-0.008	0.002	17.182	-0.307	-0.307	0.000	0.000	0.000	0.000
181	A	186	ALA	0	0.010	-0.006	12.826	-0.412	-0.412	0.000	0.000	0.000	0.000
182	A	187	TYR	0	0.007	0.014	11.821	-0.187	-0.187	0.000	0.000	0.000	0.000
183	A	188	TYR	0	0.028	-0.021	13.010	-0.794	-0.794	0.000	0.000	0.000	0.000
184	A	189	VAL	0	0.008	0.013	12.695	-0.063	-0.063	0.000	0.000	0.000	0.000
185	A	190	GLU	-1	-0.926	-0.959	8.064	-34.897	-34.897	0.000	0.000	0.000	0.000
186	A	191	SER	0	-0.082	-0.037	10.563	-0.426	-0.426	0.000	0.000	0.000	0.000
187	A	192	THR	0	-0.050	-0.041	13.006	0.777	0.777	0.000	0.000	0.000	0.000
188	A	193	GLY	0	0.042	0.026	11.692	0.837	0.837	0.000	0.000	0.000	0.000
189	A	194	ILE	0	-0.072	-0.034	12.772	0.044	0.044	0.000	0.000	0.000	0.000
190	A	195	PRO	0	-0.044	-0.014	11.433	-1.655	-1.655	0.000	0.000	0.000	0.000
191	A	196	PHE	0	0.036	0.009	11.106	1.956	1.956	0.000	0.000	0.000	0.000
192	A	197	GLN	0	0.004	0.004	9.347	-3.367	-3.367	0.000	0.000	0.000	0.000
193	A	198	ARG	1	0.836	0.928	9.805	29.035	29.035	0.000	0.000	0.000	0.000
194	A	199	THR	0	-0.001	-0.015	12.678	-0.926	-0.926	0.000	0.000	0.000	0.000
195	A	200	VAL	0	-0.012	-0.014	13.667	1.111	1.111	0.000	0.000	0.000	0.000
196	A	201	HIS	0	-0.001	-0.021	15.830	-0.484	-0.484	0.000	0.000	0.000	0.000
197	A	202	LYS	1	0.895	0.957	17.684	13.956	13.956	0.000	0.000	0.000	0.000
198	A	203	ARG	1	0.920	0.969	17.704	12.904	12.904	0.000	0.000	0.000	0.000
199	A	204	ASP	-1	-0.758	-0.833	19.656	-14.149	-14.149	0.000	0.000	0.000	0.000
200	A	205	ILE	0	0.038	0.001	19.730	-0.629	-0.629	0.000	0.000	0.000	0.000
201	A	206	VAL	0	0.041	0.022	21.252	-0.259	-0.259	0.000	0.000	0.000	0.000
202	A	207	PRO	0	-0.058	-0.012	16.211	-0.110	-0.110	0.000	0.000	0.000	0.000
203	A	208	HIS	1	0.853	0.924	15.200	16.983	16.983	0.000	0.000	0.000	0.000
204	A	209	VAL	0	-0.011	0.014	18.934	0.415	0.415	0.000	0.000	0.000	0.000
205	A	210	PRO	0	0.047	0.022	20.921	-0.318	-0.318	0.000	0.000	0.000	0.000
206	A	211	PRO	0	-0.011	0.003	20.182	-0.848	-0.848	0.000	0.000	0.000	0.000
207	A	212	GLN	0	0.007	-0.013	13.215	0.582	0.582	0.000	0.000	0.000	0.000
208	A	213	SER	0	-0.034	-0.006	18.934	0.067	0.067	0.000	0.000	0.000	0.000
209	A	214	PHE	0	-0.005	-0.018	22.246	0.376	0.376	0.000	0.000	0.000	0.000
210	A	215	GLY	0	0.034	0.036	20.652	0.337	0.337	0.000	0.000	0.000	0.000
211	A	216	PHE	0	-0.065	-0.039	19.081	-0.406	-0.406	0.000	0.000	0.000	0.000
212	A	217	LEU	0	-0.028	-0.029	12.025	-0.262	-0.262	0.000	0.000	0.000	0.000
213	A	218	HIS	0	-0.026	-0.008	12.268	0.259	0.259	0.000	0.000	0.000	0.000
214	A	219	PRO	0	-0.008	0.006	10.327	-1.953	-1.953	0.000	0.000	0.000	0.000
215	A	220	GLY	0	0.034	0.011	9.255	1.368	1.368	0.000	0.000	0.000	0.000
216	A	221	VAL	0	-0.035	-0.015	5.903	-1.945	-1.945	0.000	0.000	0.000	0.000
217	A	222	GLU	-1	-0.764	-0.842	7.524	-22.056	-22.056	0.000	0.000	0.000	0.000
218	A	223	SER	0	0.017	0.014	8.651	-2.303	-2.303	0.000	0.000	0.000	0.000
219	A	224	TRP	0	-0.025	-0.018	11.336	1.737	1.737	0.000	0.000	0.000	0.000
220	A	225	ILE	0	-0.001	0.013	13.116	-0.026	-0.026	0.000	0.000	0.000	0.000
221	A	226	LYS	1	0.893	0.933	11.347	21.173	21.173	0.000	0.000	0.000	0.000
222	A	227	SER	0	-0.051	-0.042	16.398	0.744	0.744	0.000	0.000	0.000	0.000
223	A	228	GLY	0	0.026	0.002	19.388	-0.081	-0.081	0.000	0.000	0.000	0.000
224	A	229	THR	0	0.007	0.005	20.549	-0.280	-0.280	0.000	0.000	0.000	0.000
225	A	230	SER	0	0.044	0.027	17.844	-0.342	-0.342	0.000	0.000	0.000	0.000
226	A	231	ASN	0	-0.034	-0.009	14.403	-1.637	-1.637	0.000	0.000	0.000	0.000
227	A	232	VAL	0	0.029	0.002	12.380	0.048	0.048	0.000	0.000	0.000	0.000
228	A	233	GLN	0	-0.003	0.005	8.135	1.176	1.176	0.000	0.000	0.000	0.000
229	A	234	ILE	0	0.020	-0.011	6.669	0.793	0.793	0.000	0.000	0.000	0.000
230	A	235	CYS	0	-0.073	0.003	4.522	-1.201	-1.144	-0.002	-0.038	-0.017	0.000
231	A	236	THR	0	0.007	-0.023	2.329	-16.510	-12.819	3.837	-2.985	-4.544	-0.027
232	A	237	SER	0	-0.038	-0.006	1.999	-30.482	-29.596	9.250	-3.855	-6.281	-0.037
233	A	238	GLU	-1	-0.872	-0.934	2.734	-64.956	-65.670	0.675	1.520	-1.481	-0.017
234	A	239	ILE	0	0.031	0.011	5.672	7.577	7.577	0.000	0.000	0.000	0.000
235	A	240	GLU	-1	-0.797	-0.856	6.508	-26.515	-26.515	0.000	0.000	0.000	0.000
236	A	241	THR	0	0.051	0.027	4.011	2.420	2.559	-0.001	-0.017	-0.121	0.000
237	A	242	LYS	1	0.909	0.948	7.502	28.392	28.392	0.000	0.000	0.000	0.000
238	A	243	ASP	-1	-0.845	-0.942	5.254	-33.104	-33.104	0.000	0.000	0.000	0.000
239	A	245	SER	0	-0.018	-0.031	9.748	2.316	2.316	0.000	0.000	0.000	0.000
240	A	246	ASN	0	-0.050	-0.049	11.435	3.101	3.101	0.000	0.000	0.000	0.000
241	A	247	SER	0	-0.037	-0.005	12.159	1.428	1.428	0.000	0.000	0.000	0.000
242	A	248	ILE	0	-0.053	-0.022	14.168	1.126	1.126	0.000	0.000	0.000	0.000
243	A	249	VAL	0	0.028	0.032	17.069	1.003	1.003	0.000	0.000	0.000	0.000
244	A	250	PRO	0	0.003	-0.008	19.104	-0.091	-0.091	0.000	0.000	0.000	0.000
245	A	251	PHE	0	-0.039	-0.008	20.613	0.532	0.532	0.000	0.000	0.000	0.000
246	A	252	THR	0	0.017	-0.005	21.293	-0.676	-0.676	0.000	0.000	0.000	0.000
247	A	253	SER	0	0.007	-0.021	22.767	0.794	0.794	0.000	0.000	0.000	0.000
248	A	254	ILE	0	0.029	-0.001	24.336	-0.345	-0.345	0.000	0.000	0.000	0.000
249	A	255	LEU	0	0.037	0.008	26.656	0.012	0.012	0.000	0.000	0.000	0.000
250	A	256	ASP	-1	-0.862	-0.909	22.230	-12.867	-12.867	0.000	0.000	0.000	0.000
251	A	257	HIS	0	-0.032	-0.005	22.577	-0.061	-0.061	0.000	0.000	0.000	0.000
252	A	258	LEU	0	0.014	0.003	24.381	-0.057	-0.057	0.000	0.000	0.000	0.000
253	A	259	SER	0	-0.030	-0.001	25.280	0.550	0.550	0.000	0.000	0.000	0.000
254	A	260	TYR	0	-0.048	-0.043	18.445	-1.032	-1.032	0.000	0.000	0.000	0.000
255	A	261	PHE	0	0.020	-0.012	17.318	0.010	0.010	0.000	0.000	0.000	0.000
256	A	262	ASP	-1	-0.889	-0.938	22.898	-11.889	-11.889	0.000	0.000	0.000	0.000
257	A	263	ILE	0	-0.012	0.023	25.107	0.594	0.594	0.000	0.000	0.000	0.000
258	A	264	ASN	0	-0.004	-0.020	27.323	-0.067	-0.067	0.000	0.000	0.000	0.000
259	A	265	GLU	-1	-0.847	-0.925	24.494	-12.886	-12.886	0.000	0.000	0.000	0.000
260	A	266	GLY	0	0.029	-0.007	28.021	-0.010	-0.010	0.000	0.000	0.000	0.000
261	A	267	SER	0	-0.070	-0.040	30.749	0.232	0.232	0.000	0.000	0.000	0.000
262	A	269	LEU	0	0.019	0.011	33.245	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)