FMO DATABASE

FMODB ID: R81R8

Calculation Name: 4M7O-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: 4M7O

Chain ID: A

ChEMBL ID:
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UniProt ID: A0A0H2

Base Structure: X-ray

Registration Date: 2023-09-20

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	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	258
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3393753.43785
FMO2-HF: Nuclear repulsion	3292064.64359
FMO2-HF: Total energy	-101688.794259
FMO2-MP2: Total energy	-101989.993402

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:37:LYS)

Summations of interaction energy for fragment #1(A:37: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.
-141.543	-137.866	27.621	-16.269	-15.026	-0.175

Interaction energy analysis for fragmet #1(A:37:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.850 / q_NPA : 0.907

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	39	TYR	0	-0.047	-0.030	3.690	2.680	4.622	-0.004	-0.879	-1.059	0.002
4	A	40	HIS	0	0.014	-0.002	2.980	-2.657	-1.380	0.153	-0.614	-0.816	-0.004
5	A	41	ARG	1	0.823	0.912	5.029	20.630	20.683	-0.001	0.000	-0.052	0.000
6	A	42	ILE	0	0.044	0.021	6.045	1.306	1.306	0.000	0.000	0.000	0.000
7	A	43	ILE	0	-0.046	-0.021	9.643	1.134	1.134	0.000	0.000	0.000	0.000
8	A	44	SER	0	-0.005	-0.022	13.357	-0.474	-0.474	0.000	0.000	0.000	0.000
9	A	45	LEU	0	-0.016	-0.026	14.891	0.786	0.786	0.000	0.000	0.000	0.000
10	A	46	ILE	0	0.024	0.020	18.211	0.763	0.763	0.000	0.000	0.000	0.000
11	A	47	PRO	0	0.082	0.050	18.534	-0.819	-0.819	0.000	0.000	0.000	0.000
12	A	48	SER	0	0.087	0.047	18.753	-0.355	-0.355	0.000	0.000	0.000	0.000
13	A	49	ASN	0	-0.054	-0.046	15.301	-0.745	-0.745	0.000	0.000	0.000	0.000
14	A	50	THR	0	-0.011	-0.021	14.339	-1.665	-1.665	0.000	0.000	0.000	0.000
15	A	51	GLU	-1	-0.794	-0.864	14.450	-15.003	-15.003	0.000	0.000	0.000	0.000
16	A	52	ILE	0	-0.016	-0.007	12.653	-0.834	-0.834	0.000	0.000	0.000	0.000
17	A	53	LEU	0	-0.019	-0.016	9.140	-1.682	-1.682	0.000	0.000	0.000	0.000
18	A	54	TYR	0	0.060	0.026	10.403	-1.550	-1.550	0.000	0.000	0.000	0.000
19	A	55	ARG	1	0.813	0.900	12.154	17.185	17.185	0.000	0.000	0.000	0.000
20	A	56	LEU	0	-0.038	0.001	7.991	-0.925	-0.925	0.000	0.000	0.000	0.000
21	A	57	GLY	0	-0.024	-0.019	7.459	-4.379	-4.379	0.000	0.000	0.000	0.000
22	A	58	ILE	0	0.017	0.010	4.780	-1.583	-1.423	-0.001	-0.008	-0.150	0.000
23	A	59	GLY	0	0.037	0.015	7.102	0.896	0.896	0.000	0.000	0.000	0.000
24	A	60	GLU	-1	-0.968	-0.987	6.655	-23.466	-23.466	0.000	0.000	0.000	0.000
25	A	61	ASP	-1	-0.887	-0.938	4.034	-35.119	-34.724	0.001	-0.107	-0.289	-0.001
26	A	62	ILE	0	-0.081	-0.023	6.624	0.779	0.779	0.000	0.000	0.000	0.000
27	A	63	VAL	0	0.000	-0.014	9.995	1.076	1.076	0.000	0.000	0.000	0.000
28	A	64	GLY	0	-0.048	-0.025	12.430	1.273	1.273	0.000	0.000	0.000	0.000
29	A	65	VAL	0	-0.001	0.014	14.643	-0.825	-0.825	0.000	0.000	0.000	0.000
30	A	66	SER	0	0.034	-0.016	17.170	0.732	0.732	0.000	0.000	0.000	0.000
31	A	67	THR	0	-0.024	-0.033	20.695	-0.107	-0.107	0.000	0.000	0.000	0.000
32	A	68	VAL	0	0.013	0.011	23.480	0.374	0.374	0.000	0.000	0.000	0.000
33	A	69	ASP	-1	-0.784	-0.830	18.531	-14.405	-14.405	0.000	0.000	0.000	0.000
34	A	70	ASP	-1	-0.821	-0.889	21.559	-11.891	-11.891	0.000	0.000	0.000	0.000
35	A	71	TYR	0	0.027	0.045	19.610	-0.057	-0.057	0.000	0.000	0.000	0.000
36	A	72	PRO	0	0.000	-0.013	16.727	-0.483	-0.483	0.000	0.000	0.000	0.000
37	A	73	LYS	1	0.939	0.938	19.836	11.662	11.662	0.000	0.000	0.000	0.000
38	A	74	ASP	-1	-0.840	-0.916	20.072	-11.927	-11.927	0.000	0.000	0.000	0.000
39	A	75	VAL	0	0.052	0.048	16.092	-0.282	-0.282	0.000	0.000	0.000	0.000
40	A	76	LYS	1	0.869	0.922	17.175	10.870	10.870	0.000	0.000	0.000	0.000
41	A	77	LYS	1	0.823	0.913	19.443	11.548	11.548	0.000	0.000	0.000	0.000
42	A	78	GLY	0	0.004	0.004	17.140	-0.506	-0.506	0.000	0.000	0.000	0.000
43	A	79	LYS	1	0.859	0.939	12.838	15.918	15.918	0.000	0.000	0.000	0.000
44	A	80	LYS	1	0.823	0.899	16.497	12.986	12.986	0.000	0.000	0.000	0.000
45	A	81	GLN	0	0.051	0.027	18.126	-0.197	-0.197	0.000	0.000	0.000	0.000
46	A	82	PHE	0	-0.025	-0.023	17.186	0.368	0.368	0.000	0.000	0.000	0.000
47	A	83	ASP	-1	-0.764	-0.869	21.900	-10.271	-10.271	0.000	0.000	0.000	0.000
48	A	84	ALA	0	0.008	-0.015	22.774	0.029	0.029	0.000	0.000	0.000	0.000
49	A	85	MET	0	-0.023	-0.011	24.247	-0.111	-0.111	0.000	0.000	0.000	0.000
50	A	86	ASN	0	-0.099	-0.050	27.180	0.447	0.447	0.000	0.000	0.000	0.000
51	A	87	LEU	0	-0.022	0.010	21.848	-0.086	-0.086	0.000	0.000	0.000	0.000
52	A	88	ASN	0	0.061	0.023	24.555	0.154	0.154	0.000	0.000	0.000	0.000
53	A	89	LYS	1	0.897	0.922	23.364	10.165	10.165	0.000	0.000	0.000	0.000
54	A	90	GLU	-1	-0.759	-0.873	22.743	-10.858	-10.858	0.000	0.000	0.000	0.000
55	A	91	GLU	-1	-0.804	-0.879	21.487	-11.522	-11.522	0.000	0.000	0.000	0.000
56	A	92	LEU	0	0.009	0.003	18.316	-0.471	-0.471	0.000	0.000	0.000	0.000
57	A	93	ILE	0	0.032	0.013	17.884	-0.693	-0.693	0.000	0.000	0.000	0.000
58	A	94	LYS	1	0.799	0.897	18.462	10.452	10.452	0.000	0.000	0.000	0.000
59	A	95	ALA	0	0.002	0.011	15.682	-0.138	-0.138	0.000	0.000	0.000	0.000
60	A	96	LYS	1	0.841	0.926	14.384	12.664	12.664	0.000	0.000	0.000	0.000
61	A	97	PRO	0	0.037	0.031	11.788	-0.789	-0.789	0.000	0.000	0.000	0.000
62	A	98	ASP	-1	-0.769	-0.887	7.427	-26.070	-26.070	0.000	0.000	0.000	0.000
63	A	99	LEU	0	-0.041	-0.022	8.979	-0.413	-0.413	0.000	0.000	0.000	0.000
64	A	100	ILE	0	-0.021	-0.003	11.167	0.596	0.596	0.000	0.000	0.000	0.000
65	A	101	LEU	0	-0.006	-0.001	12.044	0.148	0.148	0.000	0.000	0.000	0.000
66	A	102	ALA	0	0.015	0.002	14.624	0.587	0.587	0.000	0.000	0.000	0.000
67	A	103	HIS	0	0.104	0.086	18.394	-0.315	-0.315	0.000	0.000	0.000	0.000
68	A	104	GLU	-1	-0.824	-0.914	21.178	-12.252	-12.252	0.000	0.000	0.000	0.000
69	A	105	SER	0	0.014	-0.013	23.877	0.496	0.496	0.000	0.000	0.000	0.000
70	A	106	GLN	0	0.007	-0.016	21.541	-0.033	-0.033	0.000	0.000	0.000	0.000
71	A	107	LYS	1	0.842	0.905	23.802	12.801	12.801	0.000	0.000	0.000	0.000
72	A	108	ASN	0	0.011	0.002	26.064	0.057	0.057	0.000	0.000	0.000	0.000
73	A	109	SER	0	-0.009	-0.003	27.913	0.291	0.291	0.000	0.000	0.000	0.000
74	A	110	ALA	0	0.105	0.049	23.122	0.108	0.108	0.000	0.000	0.000	0.000
75	A	111	GLY	0	-0.005	0.005	24.496	-0.198	-0.198	0.000	0.000	0.000	0.000
76	A	112	LYS	1	0.841	0.916	25.520	9.402	9.402	0.000	0.000	0.000	0.000
77	A	113	VAL	0	0.011	0.014	23.566	0.110	0.110	0.000	0.000	0.000	0.000
78	A	114	LEU	0	0.031	0.001	19.189	-0.157	-0.157	0.000	0.000	0.000	0.000
79	A	115	LYS	1	0.954	0.985	21.700	10.078	10.078	0.000	0.000	0.000	0.000
80	A	116	SER	0	0.023	0.006	23.853	0.061	0.061	0.000	0.000	0.000	0.000
81	A	117	LEU	0	-0.002	-0.004	18.081	-0.042	-0.042	0.000	0.000	0.000	0.000
82	A	118	LYS	1	0.981	0.992	19.149	13.554	13.554	0.000	0.000	0.000	0.000
83	A	119	ASP	-1	-0.854	-0.899	20.196	-11.818	-11.818	0.000	0.000	0.000	0.000
84	A	120	LYS	1	0.735	0.855	20.154	12.148	12.148	0.000	0.000	0.000	0.000
85	A	121	GLY	0	0.029	0.022	18.206	-0.234	-0.234	0.000	0.000	0.000	0.000
86	A	122	VAL	0	-0.026	0.003	14.030	-0.991	-0.991	0.000	0.000	0.000	0.000
87	A	123	LYS	1	0.950	0.983	12.329	21.929	21.929	0.000	0.000	0.000	0.000
88	A	124	VAL	0	-0.011	-0.009	14.222	-0.277	-0.277	0.000	0.000	0.000	0.000
89	A	125	VAL	0	-0.042	-0.026	13.984	0.206	0.206	0.000	0.000	0.000	0.000
90	A	126	TYR	0	-0.028	-0.014	16.910	0.244	0.244	0.000	0.000	0.000	0.000
91	A	127	VAL	0	-0.002	-0.004	15.847	-0.014	-0.014	0.000	0.000	0.000	0.000
92	A	128	LYS	1	0.858	0.922	18.510	16.751	16.751	0.000	0.000	0.000	0.000
93	A	129	ASP	-1	-0.868	-0.946	21.437	-12.102	-12.102	0.000	0.000	0.000	0.000
94	A	130	ALA	0	-0.059	-0.007	22.139	0.251	0.251	0.000	0.000	0.000	0.000
95	A	131	GLN	0	0.013	-0.025	24.163	0.574	0.574	0.000	0.000	0.000	0.000
96	A	132	SER	0	-0.004	-0.031	26.134	0.294	0.294	0.000	0.000	0.000	0.000
97	A	133	ILE	0	0.039	0.014	24.475	-0.542	-0.542	0.000	0.000	0.000	0.000
98	A	134	ASP	-1	-0.855	-0.935	22.945	-12.993	-12.993	0.000	0.000	0.000	0.000
99	A	135	GLU	-1	-0.828	-0.872	21.604	-12.792	-12.792	0.000	0.000	0.000	0.000
100	A	136	THR	0	-0.015	-0.014	20.401	-0.702	-0.702	0.000	0.000	0.000	0.000
101	A	137	TYR	0	0.038	0.021	18.302	-1.164	-1.164	0.000	0.000	0.000	0.000
102	A	138	ASP	-1	-0.809	-0.888	16.811	-17.599	-17.599	0.000	0.000	0.000	0.000
103	A	139	THR	0	-0.102	-0.053	16.223	-1.399	-1.399	0.000	0.000	0.000	0.000
104	A	140	PHE	0	0.029	0.009	14.219	-1.698	-1.698	0.000	0.000	0.000	0.000
105	A	141	LYS	1	0.872	0.924	9.876	25.292	25.292	0.000	0.000	0.000	0.000
106	A	142	SER	0	-0.037	-0.020	11.400	-1.742	-1.742	0.000	0.000	0.000	0.000
107	A	143	ILE	0	0.016	0.003	10.269	-1.755	-1.755	0.000	0.000	0.000	0.000
108	A	144	GLY	0	0.043	0.023	8.128	-2.648	-2.648	0.000	0.000	0.000	0.000
109	A	145	GLN	0	-0.069	-0.029	6.872	-4.360	-4.360	0.000	0.000	0.000	0.000
110	A	146	LEU	0	-0.056	-0.017	7.878	-2.556	-2.556	0.000	0.000	0.000	0.000
111	A	147	THR	0	-0.021	-0.033	5.919	-1.956	-1.956	0.000	0.000	0.000	0.000
112	A	148	ASP	-1	-0.861	-0.907	1.747	-146.237	-149.498	23.788	-11.911	-8.615	-0.136
113	A	149	ARG	1	0.880	0.936	2.412	15.098	18.066	3.687	-2.744	-3.911	-0.036
114	A	150	GLU	-1	-0.771	-0.873	4.758	-24.528	-24.445	-0.001	-0.006	-0.076	0.000
115	A	151	LYS	1	0.814	0.886	5.932	34.696	34.696	0.000	0.000	0.000	0.000
116	A	152	GLN	0	0.066	0.021	4.691	0.868	0.928	-0.001	0.000	-0.058	0.000
117	A	153	ALA	0	0.038	0.025	8.737	3.103	3.103	0.000	0.000	0.000	0.000
118	A	154	LYS	1	0.867	0.929	10.474	22.083	22.083	0.000	0.000	0.000	0.000
119	A	155	GLU	-1	-0.797	-0.887	11.240	-24.251	-24.251	0.000	0.000	0.000	0.000
120	A	156	LEU	0	-0.002	0.007	12.869	1.466	1.466	0.000	0.000	0.000	0.000
121	A	157	VAL	0	-0.021	-0.001	14.623	1.451	1.451	0.000	0.000	0.000	0.000
122	A	158	ASP	-1	-0.836	-0.910	16.305	-16.631	-16.631	0.000	0.000	0.000	0.000
123	A	159	GLU	-1	-0.804	-0.868	17.546	-14.701	-14.701	0.000	0.000	0.000	0.000
124	A	160	THR	0	0.022	-0.010	18.194	0.848	0.848	0.000	0.000	0.000	0.000
125	A	161	LYS	1	0.878	0.942	18.976	16.366	16.366	0.000	0.000	0.000	0.000
126	A	162	HIS	0	0.008	0.021	22.205	0.777	0.777	0.000	0.000	0.000	0.000
127	A	163	ASN	0	-0.017	-0.021	22.220	1.072	1.072	0.000	0.000	0.000	0.000
128	A	164	VAL	0	0.056	0.029	24.690	0.573	0.573	0.000	0.000	0.000	0.000
129	A	165	ASP	-1	-0.886	-0.950	26.208	-11.269	-11.269	0.000	0.000	0.000	0.000
130	A	166	LYS	1	0.822	0.922	26.049	12.086	12.086	0.000	0.000	0.000	0.000
131	A	167	ILE	0	0.001	0.011	29.276	0.463	0.463	0.000	0.000	0.000	0.000
132	A	168	ILE	0	0.022	0.026	29.382	0.414	0.414	0.000	0.000	0.000	0.000
133	A	169	ASN	0	-0.074	-0.057	31.339	0.560	0.560	0.000	0.000	0.000	0.000
134	A	170	SER	0	-0.080	-0.027	34.230	0.322	0.322	0.000	0.000	0.000	0.000
135	A	171	VAL	0	-0.018	0.002	36.027	0.300	0.300	0.000	0.000	0.000	0.000
136	A	172	PRO	0	-0.002	0.000	38.319	0.058	0.058	0.000	0.000	0.000	0.000
137	A	173	LYS	1	0.985	0.987	41.598	7.469	7.469	0.000	0.000	0.000	0.000
138	A	174	HIS	0	-0.013	0.000	42.479	-0.042	-0.042	0.000	0.000	0.000	0.000
139	A	175	HIS	1	0.866	0.932	41.661	7.555	7.555	0.000	0.000	0.000	0.000
140	A	176	LYS	1	0.839	0.901	46.092	6.529	6.529	0.000	0.000	0.000	0.000
141	A	177	LYS	1	0.818	0.894	41.990	7.464	7.464	0.000	0.000	0.000	0.000
142	A	178	GLN	0	-0.020	-0.002	44.034	0.291	0.291	0.000	0.000	0.000	0.000
143	A	179	GLU	-1	-0.789	-0.870	44.088	-7.085	-7.085	0.000	0.000	0.000	0.000
144	A	180	VAL	0	0.031	0.011	40.850	0.130	0.130	0.000	0.000	0.000	0.000
145	A	181	PHE	0	0.011	0.005	42.977	-0.061	-0.061	0.000	0.000	0.000	0.000
146	A	182	MET	0	0.034	0.029	37.004	0.027	0.027	0.000	0.000	0.000	0.000
147	A	183	GLU	-1	-0.750	-0.826	40.890	-6.871	-6.871	0.000	0.000	0.000	0.000
148	A	184	VAL	0	0.022	0.000	37.109	-0.065	-0.065	0.000	0.000	0.000	0.000
149	A	185	SER	0	-0.009	-0.002	39.252	-0.042	-0.042	0.000	0.000	0.000	0.000
150	A	186	SER	0	-0.050	-0.042	41.864	0.196	0.196	0.000	0.000	0.000	0.000
151	A	187	LYS	1	0.927	0.996	44.758	6.642	6.642	0.000	0.000	0.000	0.000
152	A	188	PRO	0	-0.013	-0.033	45.132	-0.128	-0.128	0.000	0.000	0.000	0.000
153	A	189	ASP	-1	-0.910	-0.950	46.966	-6.371	-6.371	0.000	0.000	0.000	0.000
154	A	190	ILE	0	-0.050	-0.032	45.738	-0.113	-0.113	0.000	0.000	0.000	0.000
155	A	191	TYR	0	-0.003	-0.008	41.399	0.018	0.018	0.000	0.000	0.000	0.000
156	A	192	THR	0	-0.042	-0.018	41.563	-0.028	-0.028	0.000	0.000	0.000	0.000
157	A	193	ALA	0	0.010	0.005	36.581	-0.079	-0.079	0.000	0.000	0.000	0.000
158	A	194	GLY	0	0.036	0.043	38.642	0.098	0.098	0.000	0.000	0.000	0.000
159	A	195	LYS	1	0.897	0.921	36.614	8.042	8.042	0.000	0.000	0.000	0.000
160	A	196	ASP	-1	-0.840	-0.910	32.823	-9.016	-9.016	0.000	0.000	0.000	0.000
161	A	197	THR	0	-0.020	-0.006	32.237	-0.126	-0.126	0.000	0.000	0.000	0.000
162	A	198	PHE	0	0.082	0.036	25.088	0.119	0.119	0.000	0.000	0.000	0.000
163	A	199	PHE	0	0.021	-0.007	30.632	0.056	0.056	0.000	0.000	0.000	0.000
164	A	200	ASN	0	-0.043	-0.012	33.773	0.424	0.424	0.000	0.000	0.000	0.000
165	A	201	ASP	-1	-0.751	-0.870	28.937	-10.743	-10.743	0.000	0.000	0.000	0.000
166	A	202	MET	0	-0.029	-0.007	29.295	0.123	0.123	0.000	0.000	0.000	0.000
167	A	203	LEU	0	0.002	-0.007	32.548	0.131	0.131	0.000	0.000	0.000	0.000
168	A	204	GLU	-1	-0.850	-0.904	34.317	-8.695	-8.695	0.000	0.000	0.000	0.000
169	A	205	LYS	1	0.810	0.901	27.995	11.067	11.067	0.000	0.000	0.000	0.000
170	A	206	LEU	0	-0.036	-0.001	33.152	0.073	0.073	0.000	0.000	0.000	0.000
171	A	207	ASP	-1	-0.798	-0.893	35.822	-7.542	-7.542	0.000	0.000	0.000	0.000
172	A	208	ALA	0	-0.013	0.000	38.444	0.326	0.326	0.000	0.000	0.000	0.000
173	A	209	LYS	1	0.805	0.898	39.717	7.033	7.033	0.000	0.000	0.000	0.000
174	A	210	ASN	0	-0.005	-0.020	38.737	0.245	0.245	0.000	0.000	0.000	0.000
175	A	211	SER	0	-0.010	-0.030	41.697	0.088	0.088	0.000	0.000	0.000	0.000
176	A	212	PHE	0	-0.054	-0.036	43.264	0.226	0.226	0.000	0.000	0.000	0.000
177	A	213	ASP	-1	-0.831	-0.917	41.020	-7.560	-7.560	0.000	0.000	0.000	0.000
178	A	214	ASP	-1	-0.790	-0.861	41.674	-7.060	-7.060	0.000	0.000	0.000	0.000
179	A	215	VAL	0	-0.034	-0.001	41.371	0.039	0.039	0.000	0.000	0.000	0.000
180	A	216	LYS	1	0.861	0.915	36.288	8.579	8.579	0.000	0.000	0.000	0.000
181	A	217	GLY	0	0.002	0.006	35.794	0.124	0.124	0.000	0.000	0.000	0.000
182	A	218	TRP	0	0.041	0.017	34.054	0.239	0.239	0.000	0.000	0.000	0.000
183	A	219	LYS	1	0.865	0.922	38.604	7.985	7.985	0.000	0.000	0.000	0.000
184	A	220	SER	0	0.044	0.031	42.353	-0.018	-0.018	0.000	0.000	0.000	0.000
185	A	221	VAL	0	-0.013	-0.002	45.426	0.073	0.073	0.000	0.000	0.000	0.000
186	A	222	SER	0	0.020	0.007	47.974	0.033	0.033	0.000	0.000	0.000	0.000
187	A	223	LYS	1	1.019	0.985	51.226	5.995	5.995	0.000	0.000	0.000	0.000
188	A	224	GLU	-1	-0.880	-0.933	52.990	-5.601	-5.601	0.000	0.000	0.000	0.000
189	A	225	SER	0	-0.023	-0.014	50.197	0.027	0.027	0.000	0.000	0.000	0.000
190	A	226	ILE	0	0.030	0.015	48.159	-0.016	-0.016	0.000	0.000	0.000	0.000
191	A	227	ILE	0	-0.027	-0.013	50.738	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	228	LYS	1	0.863	0.934	54.101	5.699	5.699	0.000	0.000	0.000	0.000
193	A	229	ARG	1	0.768	0.852	46.840	6.726	6.726	0.000	0.000	0.000	0.000
194	A	230	ASN	0	-0.061	-0.011	51.063	-0.035	-0.035	0.000	0.000	0.000	0.000
195	A	231	PRO	0	0.060	0.048	47.316	0.000	0.000	0.000	0.000	0.000	0.000
196	A	232	ASP	-1	-0.782	-0.896	47.637	-6.359	-6.359	0.000	0.000	0.000	0.000
197	A	233	ILE	0	-0.039	-0.023	43.461	0.049	0.049	0.000	0.000	0.000	0.000
198	A	234	LEU	0	-0.043	-0.010	45.225	-0.038	-0.038	0.000	0.000	0.000	0.000
199	A	235	ILE	0	0.057	0.016	39.071	0.009	0.009	0.000	0.000	0.000	0.000
200	A	236	SER	0	-0.013	0.015	41.327	-0.107	-0.107	0.000	0.000	0.000	0.000
201	A	237	THR	0	0.040	-0.004	36.025	-0.043	-0.043	0.000	0.000	0.000	0.000
202	A	238	GLU	-1	-0.824	-0.890	36.532	-7.697	-7.697	0.000	0.000	0.000	0.000
203	A	239	GLY	0	0.053	0.045	36.813	-0.011	-0.011	0.000	0.000	0.000	0.000
204	A	240	LYS	1	0.814	0.919	37.668	7.607	7.607	0.000	0.000	0.000	0.000
205	A	241	SER	0	0.010	-0.015	41.157	-0.078	-0.078	0.000	0.000	0.000	0.000
206	A	242	LYS	1	0.895	0.914	42.956	7.074	7.074	0.000	0.000	0.000	0.000
207	A	243	SER	0	0.018	0.000	44.929	0.103	0.103	0.000	0.000	0.000	0.000
208	A	244	ASP	-1	-0.824	-0.890	44.621	-6.744	-6.744	0.000	0.000	0.000	0.000
209	A	245	TYR	0	-0.018	-0.041	44.827	0.097	0.097	0.000	0.000	0.000	0.000
210	A	246	ILE	0	0.006	-0.004	46.928	0.119	0.119	0.000	0.000	0.000	0.000
211	A	247	GLU	-1	-0.831	-0.909	49.979	-5.677	-5.677	0.000	0.000	0.000	0.000
212	A	248	MET	0	-0.062	-0.024	45.662	0.103	0.103	0.000	0.000	0.000	0.000
213	A	249	ILE	0	-0.028	-0.013	48.512	0.111	0.111	0.000	0.000	0.000	0.000
214	A	250	LYS	1	0.895	0.941	51.973	5.896	5.896	0.000	0.000	0.000	0.000
215	A	251	LYS	1	0.844	0.931	53.854	5.928	5.928	0.000	0.000	0.000	0.000
216	A	252	ARG	1	0.725	0.855	47.425	6.609	6.609	0.000	0.000	0.000	0.000
217	A	253	GLY	0	0.055	0.026	55.353	0.039	0.039	0.000	0.000	0.000	0.000
218	A	254	GLY	0	0.015	-0.010	57.152	-0.071	-0.071	0.000	0.000	0.000	0.000
219	A	255	PHE	0	0.034	-0.014	49.954	-0.040	-0.040	0.000	0.000	0.000	0.000
220	A	256	ASP	-1	-0.915	-0.947	55.472	-5.504	-5.504	0.000	0.000	0.000	0.000
221	A	257	LYS	1	0.919	0.963	58.009	5.210	5.210	0.000	0.000	0.000	0.000
222	A	258	ILE	0	0.043	0.027	51.359	0.018	0.018	0.000	0.000	0.000	0.000
223	A	259	ASN	0	-0.026	-0.025	52.271	0.164	0.164	0.000	0.000	0.000	0.000
224	A	260	ALA	0	0.023	0.023	48.985	0.044	0.044	0.000	0.000	0.000	0.000
225	A	261	VAL	0	-0.012	-0.002	50.856	-0.039	-0.039	0.000	0.000	0.000	0.000
226	A	262	LYS	1	0.827	0.933	53.204	5.742	5.742	0.000	0.000	0.000	0.000
227	A	263	ASN	0	-0.042	-0.022	51.965	0.154	0.154	0.000	0.000	0.000	0.000
228	A	264	THR	0	-0.036	-0.010	50.783	-0.055	-0.055	0.000	0.000	0.000	0.000
229	A	265	ARG	1	0.763	0.878	44.320	6.887	6.887	0.000	0.000	0.000	0.000
230	A	266	ILE	0	0.002	-0.002	46.806	-0.062	-0.062	0.000	0.000	0.000	0.000
231	A	267	GLU	-1	-0.800	-0.886	42.052	-7.121	-7.121	0.000	0.000	0.000	0.000
232	A	268	THR	0	-0.098	-0.062	40.886	0.062	0.062	0.000	0.000	0.000	0.000
233	A	269	VAL	0	0.058	0.038	34.821	-0.062	-0.062	0.000	0.000	0.000	0.000
234	A	270	ASP	-1	-0.847	-0.935	32.418	-9.234	-9.234	0.000	0.000	0.000	0.000
235	A	271	GLY	0	0.007	-0.014	32.798	-0.260	-0.260	0.000	0.000	0.000	0.000
236	A	272	ASP	-1	-0.926	-0.935	29.366	-10.174	-10.174	0.000	0.000	0.000	0.000
237	A	273	GLU	-1	-0.857	-0.909	27.393	-11.712	-11.712	0.000	0.000	0.000	0.000
238	A	274	VAL	0	-0.039	-0.021	28.280	-0.382	-0.382	0.000	0.000	0.000	0.000
239	A	275	SER	0	-0.093	-0.069	28.448	-0.245	-0.245	0.000	0.000	0.000	0.000
240	A	276	ARG	1	0.758	0.831	22.437	11.851	11.851	0.000	0.000	0.000	0.000
241	A	277	PRO	0	0.022	0.023	21.883	-0.304	-0.304	0.000	0.000	0.000	0.000
242	A	278	GLY	0	-0.006	-0.038	19.499	-0.902	-0.902	0.000	0.000	0.000	0.000
243	A	279	PRO	0	-0.063	-0.058	16.868	0.217	0.217	0.000	0.000	0.000	0.000
244	A	280	ARG	1	0.821	0.898	19.514	12.720	12.720	0.000	0.000	0.000	0.000
245	A	281	ILE	0	0.023	0.024	22.651	0.530	0.530	0.000	0.000	0.000	0.000
246	A	282	ASP	-1	-0.904	-0.959	24.612	-11.807	-11.807	0.000	0.000	0.000	0.000
247	A	283	GLU	-1	-0.843	-0.916	25.799	-11.381	-11.381	0.000	0.000	0.000	0.000
248	A	284	GLY	0	0.058	0.034	27.896	0.423	0.423	0.000	0.000	0.000	0.000
249	A	285	LEU	0	-0.052	-0.028	29.071	0.415	0.415	0.000	0.000	0.000	0.000
250	A	286	LYS	1	0.880	0.914	30.633	9.547	9.547	0.000	0.000	0.000	0.000
251	A	287	ASP	-1	-0.898	-0.942	32.475	-9.179	-9.179	0.000	0.000	0.000	0.000
252	A	288	LEU	0	-0.004	-0.009	34.001	0.339	0.339	0.000	0.000	0.000	0.000
253	A	289	ARG	1	0.807	0.886	35.020	8.712	8.712	0.000	0.000	0.000	0.000
254	A	290	ASP	-1	-0.796	-0.879	36.745	-8.296	-8.296	0.000	0.000	0.000	0.000
255	A	291	ASP	-1	-0.812	-0.889	38.715	-7.633	-7.633	0.000	0.000	0.000	0.000
256	A	292	ILE	0	-0.042	-0.011	38.237	0.305	0.305	0.000	0.000	0.000	0.000
257	A	293	TYR	0	-0.091	-0.048	38.891	0.407	0.407	0.000	0.000	0.000	0.000
258	A	294	LYS	1	0.828	0.918	41.785	7.449	7.449	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:37:LYS)