FMO DATABASE

FMODB ID: QV21Y

Calculation Name: 4P47-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: 4P47

Chain ID: A

ChEMBL ID:
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UniProt ID: A6X7C5

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	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	320
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4764658.335278
FMO2-HF: Nuclear repulsion	4641386.726983
FMO2-HF: Total energy	-123271.608295
FMO2-MP2: Total energy	-123634.713789

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:26:GLU)

Summations of interaction energy for fragment #1(A:26:GLU)

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.
32.666	37.606	7.185	-5.748	-6.378	-0.045

Interaction energy analysis for fragmet #1(A:26:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.975 / q_NPA : -0.989

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	28	ARG	1	0.811	0.885	2.928	-35.748	-33.168	0.089	-1.006	-1.664	0.004
4	A	29	SER	0	-0.002	-0.005	4.402	-7.663	-7.490	-0.001	-0.019	-0.153	0.000
5	A	30	GLN	0	-0.042	-0.027	7.299	-3.420	-3.420	0.000	0.000	0.000	0.000
6	A	31	THR	0	-0.066	-0.037	10.462	-1.342	-1.342	0.000	0.000	0.000	0.000
7	A	32	ILE	0	-0.001	0.004	13.400	-0.426	-0.426	0.000	0.000	0.000	0.000
8	A	33	LYS	1	0.786	0.876	16.539	-15.422	-15.422	0.000	0.000	0.000	0.000
9	A	34	PHE	0	0.018	0.009	20.276	-0.100	-0.100	0.000	0.000	0.000	0.000
10	A	35	ALA	0	0.012	0.007	22.330	-0.288	-0.288	0.000	0.000	0.000	0.000
11	A	36	ALA	0	0.025	0.004	26.008	0.023	0.023	0.000	0.000	0.000	0.000
12	A	37	ALA	0	0.064	0.032	29.088	-0.069	-0.069	0.000	0.000	0.000	0.000
13	A	38	ASN	0	-0.046	-0.016	32.263	-0.438	-0.438	0.000	0.000	0.000	0.000
14	A	39	SER	0	0.051	0.014	32.152	0.316	0.316	0.000	0.000	0.000	0.000
15	A	40	LYS	1	0.902	0.920	27.270	-11.138	-11.138	0.000	0.000	0.000	0.000
16	A	41	GLY	0	0.015	0.020	32.428	-0.271	-0.271	0.000	0.000	0.000	0.000
17	A	42	HIS	0	0.042	0.036	33.316	0.069	0.069	0.000	0.000	0.000	0.000
18	A	43	PRO	0	0.091	0.039	31.933	0.344	0.344	0.000	0.000	0.000	0.000
19	A	44	GLN	0	0.026	0.011	29.019	0.231	0.231	0.000	0.000	0.000	0.000
20	A	45	VAL	0	-0.017	-0.017	27.920	0.440	0.440	0.000	0.000	0.000	0.000
21	A	46	THR	0	0.017	0.016	27.301	0.314	0.314	0.000	0.000	0.000	0.000
22	A	47	GLY	0	0.027	0.010	26.010	0.328	0.328	0.000	0.000	0.000	0.000
23	A	48	MET	0	-0.068	-0.029	23.513	0.357	0.357	0.000	0.000	0.000	0.000
24	A	49	GLU	-1	-0.869	-0.928	22.476	11.670	11.670	0.000	0.000	0.000	0.000
25	A	50	LYS	1	0.942	0.996	21.854	-12.305	-12.305	0.000	0.000	0.000	0.000
26	A	51	PHE	0	0.025	-0.001	16.751	0.576	0.576	0.000	0.000	0.000	0.000
27	A	52	ALA	0	-0.005	-0.012	18.043	0.851	0.851	0.000	0.000	0.000	0.000
28	A	53	GLU	-1	-0.826	-0.889	17.496	16.649	16.649	0.000	0.000	0.000	0.000
29	A	54	LEU	0	0.005	0.013	16.940	0.693	0.693	0.000	0.000	0.000	0.000
30	A	55	VAL	0	0.001	-0.003	12.649	1.072	1.072	0.000	0.000	0.000	0.000
31	A	56	LYS	1	0.793	0.902	12.676	-14.699	-14.699	0.000	0.000	0.000	0.000
32	A	57	GLU	-1	-0.940	-0.973	12.979	17.108	17.108	0.000	0.000	0.000	0.000
33	A	58	LYS	1	0.820	0.903	11.374	-15.560	-15.560	0.000	0.000	0.000	0.000
34	A	59	SER	0	-0.044	-0.029	8.482	1.942	1.942	0.000	0.000	0.000	0.000
35	A	60	GLY	0	0.022	0.014	8.314	3.116	3.116	0.000	0.000	0.000	0.000
36	A	61	GLY	0	-0.066	-0.036	10.399	0.854	0.854	0.000	0.000	0.000	0.000
37	A	62	GLN	0	-0.045	-0.008	5.908	1.383	1.383	0.000	0.000	0.000	0.000
38	A	63	ILE	0	0.022	0.009	8.551	-0.546	-0.546	0.000	0.000	0.000	0.000
39	A	64	ASN	0	-0.021	-0.007	11.166	-1.968	-1.968	0.000	0.000	0.000	0.000
40	A	65	VAL	0	0.023	0.009	14.703	-0.290	-0.290	0.000	0.000	0.000	0.000
41	A	66	LYS	1	0.939	0.977	17.597	-14.256	-14.256	0.000	0.000	0.000	0.000
42	A	67	LEU	0	0.000	-0.005	20.571	-0.254	-0.254	0.000	0.000	0.000	0.000
43	A	68	PHE	0	-0.053	-0.040	22.186	-0.108	-0.108	0.000	0.000	0.000	0.000
44	A	69	PRO	0	0.019	0.007	26.658	-0.141	-0.141	0.000	0.000	0.000	0.000
45	A	70	GLY	0	0.019	-0.003	29.551	-0.052	-0.052	0.000	0.000	0.000	0.000
46	A	71	GLY	0	0.032	0.015	31.864	-0.262	-0.262	0.000	0.000	0.000	0.000
47	A	72	VAL	0	-0.064	-0.027	29.737	-0.098	-0.098	0.000	0.000	0.000	0.000
48	A	73	LEU	0	-0.044	-0.021	25.791	0.009	0.009	0.000	0.000	0.000	0.000
49	A	74	GLY	0	0.006	0.012	30.343	-0.011	-0.011	0.000	0.000	0.000	0.000
50	A	75	SER	0	-0.026	-0.006	32.746	0.065	0.065	0.000	0.000	0.000	0.000
51	A	76	ASP	-1	-0.798	-0.919	31.633	9.643	9.643	0.000	0.000	0.000	0.000
52	A	77	PRO	0	0.020	-0.013	31.310	0.248	0.248	0.000	0.000	0.000	0.000
53	A	78	GLN	0	0.010	0.024	31.951	-0.071	-0.071	0.000	0.000	0.000	0.000
54	A	79	THR	0	0.008	-0.002	27.042	0.325	0.325	0.000	0.000	0.000	0.000
55	A	80	LEU	0	-0.006	0.006	27.317	0.437	0.437	0.000	0.000	0.000	0.000
56	A	81	SER	0	-0.001	-0.007	27.336	0.270	0.270	0.000	0.000	0.000	0.000
57	A	82	GLY	0	0.015	0.000	27.049	0.192	0.192	0.000	0.000	0.000	0.000
58	A	83	LEU	0	-0.014	-0.004	22.357	0.451	0.451	0.000	0.000	0.000	0.000
59	A	84	GLN	0	-0.069	-0.013	22.913	0.342	0.342	0.000	0.000	0.000	0.000
60	A	85	GLY	0	-0.021	-0.005	24.273	0.188	0.188	0.000	0.000	0.000	0.000
61	A	86	GLY	0	-0.072	-0.045	21.314	0.298	0.298	0.000	0.000	0.000	0.000
62	A	87	VAL	0	-0.044	-0.006	20.890	0.529	0.529	0.000	0.000	0.000	0.000
63	A	88	VAL	0	-0.017	-0.007	22.278	0.286	0.286	0.000	0.000	0.000	0.000
64	A	89	GLU	-1	-0.768	-0.861	16.629	15.541	15.541	0.000	0.000	0.000	0.000
65	A	90	MET	0	0.030	0.020	18.326	0.329	0.329	0.000	0.000	0.000	0.000
66	A	91	THR	0	-0.030	-0.021	21.349	-0.465	-0.465	0.000	0.000	0.000	0.000
67	A	92	VAL	0	-0.015	0.002	24.370	0.217	0.217	0.000	0.000	0.000	0.000
68	A	93	MET	0	-0.016	0.022	26.846	-0.326	-0.326	0.000	0.000	0.000	0.000
69	A	94	ASN	0	0.048	0.019	30.331	0.201	0.201	0.000	0.000	0.000	0.000
70	A	95	ALA	0	0.052	0.011	30.761	0.012	0.012	0.000	0.000	0.000	0.000
71	A	96	GLY	0	0.059	0.042	31.970	0.019	0.019	0.000	0.000	0.000	0.000
72	A	97	ILE	0	-0.058	-0.036	33.039	-0.184	-0.184	0.000	0.000	0.000	0.000
73	A	98	LEU	0	0.039	0.017	28.262	-0.010	-0.010	0.000	0.000	0.000	0.000
74	A	99	SER	0	-0.043	0.007	32.468	-0.050	-0.050	0.000	0.000	0.000	0.000
75	A	100	SER	0	-0.037	-0.025	35.577	-0.061	-0.061	0.000	0.000	0.000	0.000
76	A	101	THR	0	-0.041	-0.021	29.564	0.065	0.065	0.000	0.000	0.000	0.000
77	A	102	VAL	0	0.009	-0.002	29.465	0.007	0.007	0.000	0.000	0.000	0.000
78	A	103	LYS	1	0.891	0.931	32.841	-7.321	-7.321	0.000	0.000	0.000	0.000
79	A	104	ALA	0	0.013	0.014	33.471	-0.121	-0.121	0.000	0.000	0.000	0.000
80	A	105	PHE	0	0.076	0.015	28.094	-0.074	-0.074	0.000	0.000	0.000	0.000
81	A	106	GLH	0	-0.069	-0.069	34.214	-0.053	-0.053	0.000	0.000	0.000	0.000
82	A	107	ALA	0	0.001	-0.002	36.362	-0.160	-0.160	0.000	0.000	0.000	0.000
83	A	108	VAL	0	-0.055	-0.029	33.308	-0.085	-0.085	0.000	0.000	0.000	0.000
84	A	109	ASP	-1	-0.906	-0.944	36.794	7.719	7.719	0.000	0.000	0.000	0.000
85	A	110	LEU	0	-0.071	-0.022	39.838	-0.230	-0.230	0.000	0.000	0.000	0.000
86	A	111	PRO	0	0.030	0.002	42.255	0.075	0.075	0.000	0.000	0.000	0.000
87	A	112	PHE	0	-0.007	-0.002	44.931	-0.029	-0.029	0.000	0.000	0.000	0.000
88	A	113	LEU	0	-0.023	0.006	39.029	-0.072	-0.072	0.000	0.000	0.000	0.000
89	A	114	PHE	0	0.026	0.009	36.587	0.001	0.001	0.000	0.000	0.000	0.000
90	A	115	ASN	0	0.015	-0.003	41.519	-0.072	-0.072	0.000	0.000	0.000	0.000
91	A	116	SER	0	-0.019	-0.010	40.108	0.005	0.005	0.000	0.000	0.000	0.000
92	A	117	GLY	0	0.073	0.020	36.975	0.080	0.080	0.000	0.000	0.000	0.000
93	A	118	GLU	-1	-0.810	-0.902	35.596	7.682	7.682	0.000	0.000	0.000	0.000
94	A	119	GLU	-1	-0.843	-0.919	35.850	7.120	7.120	0.000	0.000	0.000	0.000
95	A	120	ALA	0	0.019	0.004	35.533	0.095	0.095	0.000	0.000	0.000	0.000
96	A	121	ASP	-1	-0.785	-0.865	31.561	9.185	9.185	0.000	0.000	0.000	0.000
97	A	122	LYS	1	0.811	0.898	31.545	-7.420	-7.420	0.000	0.000	0.000	0.000
98	A	123	VAL	0	-0.001	0.004	32.772	0.106	0.106	0.000	0.000	0.000	0.000
99	A	124	MET	0	-0.087	-0.046	30.526	0.033	0.033	0.000	0.000	0.000	0.000
100	A	125	ASP	-1	-0.791	-0.878	27.192	10.475	10.475	0.000	0.000	0.000	0.000
101	A	126	GLY	0	0.034	0.040	27.835	0.227	0.227	0.000	0.000	0.000	0.000
102	A	127	PRO	0	0.010	-0.005	29.485	0.208	0.208	0.000	0.000	0.000	0.000
103	A	128	PHE	0	0.060	0.036	30.590	0.089	0.089	0.000	0.000	0.000	0.000
104	A	129	GLY	0	0.060	0.029	29.617	0.055	0.055	0.000	0.000	0.000	0.000
105	A	130	THR	0	-0.006	-0.008	24.816	0.386	0.386	0.000	0.000	0.000	0.000
106	A	131	ASN	0	-0.045	-0.063	26.563	0.575	0.575	0.000	0.000	0.000	0.000
107	A	132	LEU	0	-0.051	-0.005	29.043	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	133	MET	0	0.013	0.008	23.445	0.150	0.150	0.000	0.000	0.000	0.000
109	A	134	LYS	1	0.895	0.955	24.013	-9.690	-9.690	0.000	0.000	0.000	0.000
110	A	135	ARG	1	0.924	0.971	25.477	-8.639	-8.639	0.000	0.000	0.000	0.000
111	A	136	LEU	0	-0.026	0.004	24.163	-0.104	-0.104	0.000	0.000	0.000	0.000
112	A	137	PRO	0	0.044	0.031	21.166	0.085	0.085	0.000	0.000	0.000	0.000
113	A	138	ASP	-1	-0.916	-0.950	22.958	10.741	10.741	0.000	0.000	0.000	0.000
114	A	139	THR	0	-0.097	-0.055	25.822	-0.213	-0.213	0.000	0.000	0.000	0.000
115	A	140	GLY	0	0.017	0.005	22.922	-0.059	-0.059	0.000	0.000	0.000	0.000
116	A	141	LEU	0	-0.046	-0.028	22.369	0.450	0.450	0.000	0.000	0.000	0.000
117	A	142	ILE	0	0.020	0.013	17.325	-0.175	-0.175	0.000	0.000	0.000	0.000
118	A	143	GLY	0	0.015	0.000	20.596	0.061	0.061	0.000	0.000	0.000	0.000
119	A	144	LEU	0	-0.013	-0.012	16.890	0.272	0.272	0.000	0.000	0.000	0.000
120	A	145	ALA	0	0.018	0.005	20.530	-0.024	-0.024	0.000	0.000	0.000	0.000
121	A	146	TYR	0	-0.015	-0.020	23.555	-0.161	-0.161	0.000	0.000	0.000	0.000
122	A	147	TRP	0	-0.039	-0.015	22.412	0.000	0.000	0.000	0.000	0.000	0.000
123	A	148	GLU	-1	-0.772	-0.828	28.416	8.230	8.230	0.000	0.000	0.000	0.000
124	A	149	LEU	0	-0.055	-0.005	32.119	0.122	0.122	0.000	0.000	0.000	0.000
125	A	150	GLY	0	0.045	0.007	34.603	-0.086	-0.086	0.000	0.000	0.000	0.000
126	A	151	PHE	0	-0.030	-0.011	37.639	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	152	ARG	1	0.757	0.867	40.939	-7.134	-7.134	0.000	0.000	0.000	0.000
128	A	153	ASN	0	-0.003	-0.018	43.493	-0.125	-0.125	0.000	0.000	0.000	0.000
129	A	154	LEU	0	0.029	0.004	46.930	0.034	0.034	0.000	0.000	0.000	0.000
130	A	155	THR	0	0.003	-0.003	50.140	-0.010	-0.010	0.000	0.000	0.000	0.000
131	A	156	ASN	0	0.034	-0.007	52.609	-0.100	-0.100	0.000	0.000	0.000	0.000
132	A	157	ASN	0	-0.021	-0.018	56.135	-0.016	-0.016	0.000	0.000	0.000	0.000
133	A	158	ARG	1	0.827	0.926	59.252	-5.141	-5.141	0.000	0.000	0.000	0.000
134	A	159	HIS	0	-0.011	-0.027	60.565	-0.138	-0.138	0.000	0.000	0.000	0.000
135	A	160	PRO	0	0.000	0.007	58.585	0.087	0.087	0.000	0.000	0.000	0.000
136	A	161	VAL	0	-0.007	0.009	55.298	-0.061	-0.061	0.000	0.000	0.000	0.000
137	A	162	ALA	0	0.001	0.000	56.046	0.107	0.107	0.000	0.000	0.000	0.000
138	A	163	LYS	1	0.852	0.921	57.337	-4.961	-4.961	0.000	0.000	0.000	0.000
139	A	164	LEU	0	0.055	0.027	56.641	0.019	0.019	0.000	0.000	0.000	0.000
140	A	165	GLU	-1	-0.887	-0.953	58.392	5.026	5.026	0.000	0.000	0.000	0.000
141	A	166	ASP	-1	-0.811	-0.884	59.278	5.026	5.026	0.000	0.000	0.000	0.000
142	A	167	ILE	0	-0.014	-0.012	54.413	0.034	0.034	0.000	0.000	0.000	0.000
143	A	168	ALA	0	-0.001	0.010	58.499	0.021	0.021	0.000	0.000	0.000	0.000
144	A	169	GLY	0	-0.029	-0.015	60.802	-0.056	-0.056	0.000	0.000	0.000	0.000
145	A	170	LEU	0	-0.050	-0.008	57.523	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	171	LYS	1	0.927	0.960	57.712	-4.986	-4.986	0.000	0.000	0.000	0.000
147	A	172	ILE	0	0.005	0.011	51.667	0.023	0.023	0.000	0.000	0.000	0.000
148	A	173	ARG	1	0.897	0.962	45.196	-6.585	-6.585	0.000	0.000	0.000	0.000
149	A	174	THR	0	0.004	-0.015	48.300	0.038	0.038	0.000	0.000	0.000	0.000
150	A	175	LEU	0	-0.052	-0.020	41.592	0.016	0.016	0.000	0.000	0.000	0.000
151	A	176	GLN	0	-0.020	-0.027	45.319	-0.144	-0.144	0.000	0.000	0.000	0.000
152	A	177	SER	0	0.001	0.018	41.914	-0.081	-0.081	0.000	0.000	0.000	0.000
153	A	178	PRO	0	0.062	0.003	43.341	-0.093	-0.093	0.000	0.000	0.000	0.000
154	A	179	VAL	0	0.034	0.021	42.468	-0.141	-0.141	0.000	0.000	0.000	0.000
155	A	180	PRO	0	0.023	0.023	43.865	-0.130	-0.130	0.000	0.000	0.000	0.000
156	A	181	VAL	0	0.039	0.029	46.743	-0.149	-0.149	0.000	0.000	0.000	0.000
157	A	182	ALA	0	-0.029	-0.010	48.797	-0.158	-0.158	0.000	0.000	0.000	0.000
158	A	183	LEU	0	0.008	0.006	46.803	-0.113	-0.113	0.000	0.000	0.000	0.000
159	A	184	PHE	0	0.037	-0.003	48.207	-0.108	-0.108	0.000	0.000	0.000	0.000
160	A	185	ASN	0	-0.050	-0.027	52.409	-0.197	-0.197	0.000	0.000	0.000	0.000
161	A	186	ALA	0	-0.039	-0.014	53.079	-0.112	-0.112	0.000	0.000	0.000	0.000
162	A	187	LEU	0	-0.035	-0.020	51.542	-0.069	-0.069	0.000	0.000	0.000	0.000
163	A	188	GLY	0	0.011	0.012	55.700	-0.070	-0.070	0.000	0.000	0.000	0.000
164	A	189	ALA	0	-0.025	0.006	55.132	-0.079	-0.079	0.000	0.000	0.000	0.000
165	A	190	ASN	0	-0.040	-0.023	56.880	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	191	ALA	0	0.028	0.010	51.422	0.038	0.038	0.000	0.000	0.000	0.000
167	A	192	VAL	0	0.000	-0.003	52.962	0.019	0.019	0.000	0.000	0.000	0.000
168	A	193	PRO	0	0.006	0.007	50.508	0.127	0.127	0.000	0.000	0.000	0.000
169	A	194	LEU	0	0.037	0.006	49.999	-0.090	-0.090	0.000	0.000	0.000	0.000
170	A	195	PRO	0	0.043	0.026	47.699	0.181	0.181	0.000	0.000	0.000	0.000
171	A	196	TYR	0	0.025	0.006	44.600	-0.059	-0.059	0.000	0.000	0.000	0.000
172	A	197	THR	0	-0.004	-0.008	46.735	-0.016	-0.016	0.000	0.000	0.000	0.000
173	A	198	GLU	-1	-0.909	-0.957	48.226	5.962	5.962	0.000	0.000	0.000	0.000
174	A	199	LEU	0	-0.043	-0.016	48.515	-0.120	-0.120	0.000	0.000	0.000	0.000
175	A	200	TYR	0	0.005	-0.016	51.240	-0.110	-0.110	0.000	0.000	0.000	0.000
176	A	201	THR	0	0.075	0.038	52.827	-0.063	-0.063	0.000	0.000	0.000	0.000
177	A	202	ALA	0	-0.021	-0.009	54.958	-0.124	-0.124	0.000	0.000	0.000	0.000
178	A	203	LEU	0	-0.064	-0.034	52.233	-0.082	-0.082	0.000	0.000	0.000	0.000
179	A	204	GLU	-1	-0.933	-0.965	56.566	5.366	5.366	0.000	0.000	0.000	0.000
180	A	205	THR	0	-0.089	-0.053	58.784	-0.112	-0.112	0.000	0.000	0.000	0.000
181	A	206	GLY	0	-0.007	0.010	59.948	-0.106	-0.106	0.000	0.000	0.000	0.000
182	A	207	THR	0	-0.089	-0.041	59.530	-0.014	-0.014	0.000	0.000	0.000	0.000
183	A	208	VAL	0	-0.050	-0.018	54.315	0.010	0.010	0.000	0.000	0.000	0.000
184	A	209	ASP	-1	-0.788	-0.880	57.784	5.153	5.153	0.000	0.000	0.000	0.000
185	A	210	GLY	0	0.046	-0.003	54.730	-0.013	-0.013	0.000	0.000	0.000	0.000
186	A	211	GLN	0	-0.015	0.003	48.074	0.148	0.148	0.000	0.000	0.000	0.000
187	A	212	GLU	-1	-0.754	-0.839	45.823	6.760	6.760	0.000	0.000	0.000	0.000
188	A	213	ASN	0	-0.041	-0.037	43.849	0.254	0.254	0.000	0.000	0.000	0.000
189	A	214	PRO	0	0.021	0.025	39.981	-0.102	-0.102	0.000	0.000	0.000	0.000
190	A	215	ASN	0	0.029	0.001	42.672	-0.222	-0.222	0.000	0.000	0.000	0.000
191	A	216	ALA	0	0.030	0.024	40.401	-0.092	-0.092	0.000	0.000	0.000	0.000
192	A	217	ASN	0	-0.030	-0.029	42.092	0.046	0.046	0.000	0.000	0.000	0.000
193	A	218	ILE	0	0.027	0.015	44.281	-0.098	-0.098	0.000	0.000	0.000	0.000
194	A	219	ILE	0	0.037	0.024	44.918	-0.139	-0.139	0.000	0.000	0.000	0.000
195	A	220	ASN	0	-0.037	-0.025	40.575	-0.076	-0.076	0.000	0.000	0.000	0.000
196	A	221	ALA	0	-0.045	-0.024	44.792	0.004	0.004	0.000	0.000	0.000	0.000
197	A	222	LYS	1	0.871	0.926	47.497	-6.322	-6.322	0.000	0.000	0.000	0.000
198	A	223	PHE	0	0.028	0.010	47.337	-0.129	-0.129	0.000	0.000	0.000	0.000
199	A	224	TYR	0	-0.001	-0.016	49.979	-0.062	-0.062	0.000	0.000	0.000	0.000
200	A	225	GLU	-1	-0.829	-0.873	53.305	5.824	5.824	0.000	0.000	0.000	0.000
201	A	226	VAL	0	-0.019	-0.006	54.478	-0.118	-0.118	0.000	0.000	0.000	0.000
202	A	227	GLN	0	-0.035	-0.003	53.171	0.023	0.023	0.000	0.000	0.000	0.000
203	A	228	LYS	1	1.022	1.006	55.918	-5.105	-5.105	0.000	0.000	0.000	0.000
204	A	229	TYR	0	-0.025	0.011	56.300	-0.031	-0.031	0.000	0.000	0.000	0.000
205	A	230	LEU	0	0.014	0.008	48.596	0.071	0.071	0.000	0.000	0.000	0.000
206	A	231	THR	0	-0.008	-0.022	51.945	-0.078	-0.078	0.000	0.000	0.000	0.000
207	A	232	LEU	0	-0.040	-0.009	46.860	0.112	0.112	0.000	0.000	0.000	0.000
208	A	233	THR	0	-0.021	-0.049	48.602	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	234	ARG	1	0.830	0.916	43.966	-6.588	-6.588	0.000	0.000	0.000	0.000
210	A	235	HIS	0	0.017	0.020	45.033	-0.032	-0.032	0.000	0.000	0.000	0.000
211	A	236	GLN	0	-0.049	-0.031	41.641	-0.051	-0.051	0.000	0.000	0.000	0.000
212	A	237	TYR	0	-0.018	-0.036	34.490	0.032	0.032	0.000	0.000	0.000	0.000
213	A	238	ASN	0	-0.016	-0.002	36.381	-0.029	-0.029	0.000	0.000	0.000	0.000
214	A	239	PRO	0	0.078	0.049	31.725	0.114	0.114	0.000	0.000	0.000	0.000
215	A	240	GLN	0	-0.015	-0.023	29.636	0.185	0.185	0.000	0.000	0.000	0.000
216	A	241	ILE	0	0.015	0.007	25.452	0.085	0.085	0.000	0.000	0.000	0.000
217	A	242	VAL	0	0.011	0.004	21.520	-0.007	-0.007	0.000	0.000	0.000	0.000
218	A	243	MET	0	-0.035	-0.012	21.950	0.050	0.050	0.000	0.000	0.000	0.000
219	A	244	ILE	0	0.027	0.001	15.278	0.295	0.295	0.000	0.000	0.000	0.000
220	A	245	SER	0	-0.017	-0.028	19.092	-0.131	-0.131	0.000	0.000	0.000	0.000
221	A	246	LYS	1	0.854	0.914	17.810	-13.275	-13.275	0.000	0.000	0.000	0.000
222	A	247	LYS	1	0.956	0.989	17.113	-12.956	-12.956	0.000	0.000	0.000	0.000
223	A	248	PHE	0	0.027	-0.007	12.946	0.615	0.615	0.000	0.000	0.000	0.000
224	A	249	TRP	0	0.090	0.036	13.507	1.565	1.565	0.000	0.000	0.000	0.000
225	A	250	ASP	-1	-0.821	-0.898	12.366	16.291	16.291	0.000	0.000	0.000	0.000
226	A	251	ARG	1	0.822	0.920	11.805	-17.729	-17.729	0.000	0.000	0.000	0.000
227	A	252	LEU	0	-0.019	0.009	8.611	2.408	2.408	0.000	0.000	0.000	0.000
228	A	253	ASN	0	-0.015	-0.031	2.689	-7.464	-6.190	0.569	-0.795	-1.048	0.002
229	A	254	ASP	-1	-0.810	-0.918	6.078	20.184	20.184	0.000	0.000	0.000	0.000
230	A	255	GLU	-1	-0.861	-0.933	2.024	26.210	27.123	6.528	-3.928	-3.513	-0.051
231	A	256	GLU	-1	-0.720	-0.823	5.651	35.315	35.315	0.000	0.000	0.000	0.000
232	A	257	LYS	1	0.826	0.917	7.624	-22.892	-22.892	0.000	0.000	0.000	0.000
233	A	258	ALA	0	0.056	0.036	9.354	-1.285	-1.285	0.000	0.000	0.000	0.000
234	A	259	VAL	0	-0.036	-0.009	8.532	-1.332	-1.332	0.000	0.000	0.000	0.000
235	A	260	ILE	0	-0.007	-0.006	11.104	-1.470	-1.470	0.000	0.000	0.000	0.000
236	A	261	GLU	-1	-0.878	-0.952	13.683	15.650	15.650	0.000	0.000	0.000	0.000
237	A	262	GLN	0	-0.010	-0.016	11.886	-1.053	-1.053	0.000	0.000	0.000	0.000
238	A	263	ALA	0	0.014	0.010	15.304	-0.840	-0.840	0.000	0.000	0.000	0.000
239	A	264	ALA	0	-0.020	-0.009	17.090	-0.817	-0.817	0.000	0.000	0.000	0.000
240	A	265	VAL	0	0.001	-0.012	18.893	-0.745	-0.745	0.000	0.000	0.000	0.000
241	A	266	GLU	-1	-0.821	-0.897	18.574	13.902	13.902	0.000	0.000	0.000	0.000
242	A	267	ALA	0	-0.038	-0.036	20.971	-0.532	-0.532	0.000	0.000	0.000	0.000
243	A	268	ARG	1	0.766	0.862	22.821	-11.406	-11.406	0.000	0.000	0.000	0.000
244	A	269	ASP	-1	-0.812	-0.878	24.945	10.384	10.384	0.000	0.000	0.000	0.000
245	A	270	TYR	0	-0.029	-0.022	25.475	-0.397	-0.397	0.000	0.000	0.000	0.000
246	A	271	GLN	0	0.021	-0.001	26.839	-0.334	-0.334	0.000	0.000	0.000	0.000
247	A	272	ARG	1	0.817	0.904	28.545	-10.137	-10.137	0.000	0.000	0.000	0.000
248	A	273	LYS	1	0.856	0.917	30.509	-9.498	-9.498	0.000	0.000	0.000	0.000
249	A	274	VAL	0	0.008	0.012	30.327	-0.265	-0.265	0.000	0.000	0.000	0.000
250	A	275	SER	0	-0.073	-0.055	32.648	-0.294	-0.294	0.000	0.000	0.000	0.000
251	A	276	ARG	1	0.744	0.807	33.356	-8.894	-8.894	0.000	0.000	0.000	0.000
252	A	277	GLU	-1	-0.857	-0.909	34.574	8.545	8.545	0.000	0.000	0.000	0.000
253	A	278	GLN	0	-0.012	-0.017	34.843	-0.342	-0.342	0.000	0.000	0.000	0.000
254	A	279	ASP	-1	-0.864	-0.912	38.668	7.079	7.079	0.000	0.000	0.000	0.000
255	A	280	ALA	0	0.003	0.003	40.679	-0.221	-0.221	0.000	0.000	0.000	0.000
256	A	281	THR	0	-0.010	-0.009	41.205	-0.190	-0.190	0.000	0.000	0.000	0.000
257	A	282	ALA	0	0.021	0.015	42.580	-0.166	-0.166	0.000	0.000	0.000	0.000
258	A	283	LEU	0	-0.012	-0.008	44.387	-0.220	-0.220	0.000	0.000	0.000	0.000
259	A	284	ASP	-1	-0.888	-0.932	46.441	6.331	6.331	0.000	0.000	0.000	0.000
260	A	285	GLU	-1	-0.954	-0.988	45.484	6.746	6.746	0.000	0.000	0.000	0.000
261	A	286	ILE	0	0.005	-0.013	46.746	-0.151	-0.151	0.000	0.000	0.000	0.000
262	A	287	LYS	1	0.863	0.940	48.457	-6.446	-6.446	0.000	0.000	0.000	0.000
263	A	288	LYS	1	0.899	0.952	51.460	-6.006	-6.006	0.000	0.000	0.000	0.000
264	A	289	THR	0	-0.074	-0.040	52.060	-0.090	-0.090	0.000	0.000	0.000	0.000
265	A	290	GLY	0	-0.024	-0.010	54.753	-0.089	-0.089	0.000	0.000	0.000	0.000
266	A	291	MET	0	-0.073	-0.005	52.503	-0.031	-0.031	0.000	0.000	0.000	0.000
267	A	292	GLN	0	0.000	0.001	55.633	-0.034	-0.034	0.000	0.000	0.000	0.000
268	A	293	VAL	0	-0.010	-0.020	50.646	0.037	0.037	0.000	0.000	0.000	0.000
269	A	294	THR	0	-0.049	-0.019	53.788	-0.109	-0.109	0.000	0.000	0.000	0.000
270	A	295	GLU	-1	-0.810	-0.907	48.757	6.388	6.388	0.000	0.000	0.000	0.000
271	A	296	LEU	0	0.001	0.001	51.086	-0.125	-0.125	0.000	0.000	0.000	0.000
272	A	297	THR	0	0.034	0.026	51.336	0.097	0.097	0.000	0.000	0.000	0.000
273	A	298	PRO	0	0.080	0.033	49.404	0.021	0.021	0.000	0.000	0.000	0.000
274	A	299	GLH	0	-0.050	-0.069	51.053	0.017	0.017	0.000	0.000	0.000	0.000
275	A	300	GLU	-1	-0.799	-0.872	54.291	5.277	5.277	0.000	0.000	0.000	0.000
276	A	301	THR	0	-0.019	-0.016	48.003	0.040	0.040	0.000	0.000	0.000	0.000
277	A	302	THR	0	-0.062	-0.048	51.223	0.089	0.089	0.000	0.000	0.000	0.000
278	A	303	ARG	1	0.878	0.934	52.126	-5.213	-5.213	0.000	0.000	0.000	0.000
279	A	304	LEU	0	-0.014	-0.003	52.103	-0.037	-0.037	0.000	0.000	0.000	0.000
280	A	305	ARG	1	0.849	0.918	46.293	-6.296	-6.296	0.000	0.000	0.000	0.000
281	A	306	ASP	-1	-0.911	-0.966	50.810	5.728	5.728	0.000	0.000	0.000	0.000
282	A	307	ALA	0	-0.050	-0.015	53.506	-0.050	-0.050	0.000	0.000	0.000	0.000
283	A	308	VAL	0	0.006	-0.003	50.020	-0.018	-0.018	0.000	0.000	0.000	0.000
284	A	309	LYS	1	0.828	0.908	49.156	-5.945	-5.945	0.000	0.000	0.000	0.000
285	A	310	PRO	0	0.024	0.010	50.916	0.061	0.061	0.000	0.000	0.000	0.000
286	A	311	ILE	0	-0.049	-0.012	51.228	0.009	0.009	0.000	0.000	0.000	0.000
287	A	312	ILE	0	0.009	-0.016	46.108	0.088	0.088	0.000	0.000	0.000	0.000
288	A	313	ASP	-1	-0.772	-0.865	47.145	6.166	6.166	0.000	0.000	0.000	0.000
289	A	314	LYS	1	0.889	0.955	48.005	-5.813	-5.813	0.000	0.000	0.000	0.000
290	A	315	PHE	0	-0.018	-0.015	43.608	0.018	0.018	0.000	0.000	0.000	0.000
291	A	316	THR	0	0.015	0.008	43.316	0.196	0.196	0.000	0.000	0.000	0.000
292	A	317	ALA	0	-0.031	-0.006	42.889	0.123	0.123	0.000	0.000	0.000	0.000
293	A	318	GLU	-1	-0.813	-0.868	41.737	7.106	7.106	0.000	0.000	0.000	0.000
294	A	319	ILE	0	-0.055	-0.011	38.018	0.196	0.196	0.000	0.000	0.000	0.000
295	A	320	GLY	0	0.024	0.004	38.046	0.223	0.223	0.000	0.000	0.000	0.000
296	A	321	ALA	0	0.027	-0.004	40.005	0.052	0.052	0.000	0.000	0.000	0.000
297	A	322	GLU	-1	-0.927	-0.946	35.642	7.710	7.710	0.000	0.000	0.000	0.000
298	A	323	THR	0	-0.022	-0.017	34.965	0.145	0.145	0.000	0.000	0.000	0.000
299	A	324	VAL	0	-0.014	-0.013	37.082	0.025	0.025	0.000	0.000	0.000	0.000
300	A	325	ASP	-1	-0.883	-0.940	40.439	6.653	6.653	0.000	0.000	0.000	0.000
301	A	326	GLU	-1	-0.880	-0.925	33.717	8.416	8.416	0.000	0.000	0.000	0.000
302	A	327	LEU	0	0.003	0.001	37.129	-0.004	-0.004	0.000	0.000	0.000	0.000
303	A	328	PHE	0	-0.007	-0.028	38.579	-0.098	-0.098	0.000	0.000	0.000	0.000
304	A	329	ALA	0	-0.037	-0.011	39.818	-0.139	-0.139	0.000	0.000	0.000	0.000
305	A	330	GLU	-1	-0.798	-0.886	35.552	7.988	7.988	0.000	0.000	0.000	0.000
306	A	331	LEU	0	-0.007	-0.009	38.863	-0.055	-0.055	0.000	0.000	0.000	0.000
307	A	332	LYS	1	0.892	0.944	41.528	-6.598	-6.598	0.000	0.000	0.000	0.000
308	A	333	LYS	1	0.815	0.905	35.882	-7.995	-7.995	0.000	0.000	0.000	0.000
309	A	334	VAL	0	0.006	0.006	38.015	-0.054	-0.054	0.000	0.000	0.000	0.000
310	A	335	ARG	1	0.870	0.929	41.236	-6.755	-6.755	0.000	0.000	0.000	0.000
311	A	336	GLY	0	-0.007	0.006	44.649	-0.142	-0.142	0.000	0.000	0.000	0.000
312	A	337	GLU	-1	-0.892	-0.937	39.578	7.396	7.396	0.000	0.000	0.000	0.000
313	A	338	ASN	0	-0.038	-0.007	43.781	-0.080	-0.080	0.000	0.000	0.000	0.000
314	A	339	ALA	0	0.071	0.023	45.499	-0.131	-0.131	0.000	0.000	0.000	0.000
315	A	340	GLU	-1	-0.818	-0.876	47.485	5.661	5.661	0.000	0.000	0.000	0.000
316	A	341	ASN	0	-0.047	-0.033	48.126	-0.223	-0.223	0.000	0.000	0.000	0.000
317	A	342	LEU	0	-0.069	-0.037	49.239	-0.110	-0.110	0.000	0.000	0.000	0.000
318	A	343	TYR	0	-0.057	-0.013	48.580	-0.035	-0.035	0.000	0.000	0.000	0.000
319	A	344	PHE	0	-0.007	-0.001	54.135	-0.082	-0.082	0.000	0.000	0.000	0.000
320	A	345	GLN	0	-0.031	0.000	56.299	-0.174	-0.174	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:26:GLU)