FMO DATABASE

FMODB ID: 149LZ

Calculation Name: 3PNM-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: 3PNM

Chain ID: A

ChEMBL ID:
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UniProt ID: P76015

Base Structure: X-ray

Registration Date: 2023-03-14

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	340
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5187277.978986
FMO2-HF: Nuclear repulsion	5058041.226927
FMO2-HF: Total energy	-129236.752059
FMO2-MP2: Total energy	-129610.508575

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:10:ASP)

Summations of interaction energy for fragment #1(A:10:ASP)

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.
192.564	198.36	1.06	-3.075	-3.781	-0.016

Interaction energy analysis for fragmet #1(A:10:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.920 / q_NPA : -0.962

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	12	LEU	0	-0.018	0.000	3.319	-9.530	-7.190	0.009	-1.128	-1.221	0.006
4	A	13	ASP	-1	-0.850	-0.936	2.477	34.570	37.686	1.052	-1.891	-2.277	-0.022
5	A	14	GLU	-1	-0.955	-0.978	4.460	38.000	38.340	-0.001	-0.056	-0.283	0.000
6	A	15	GLN	0	-0.031	-0.016	6.501	-4.235	-4.235	0.000	0.000	0.000	0.000
7	A	16	LEU	0	0.019	0.019	7.677	-3.041	-3.041	0.000	0.000	0.000	0.000
8	A	17	ALA	0	0.019	0.009	8.820	-2.192	-2.192	0.000	0.000	0.000	0.000
9	A	18	GLY	0	-0.040	-0.020	10.455	-1.871	-1.871	0.000	0.000	0.000	0.000
10	A	19	LEU	0	-0.005	-0.004	12.525	-1.678	-1.678	0.000	0.000	0.000	0.000
11	A	20	ALA	0	0.018	0.004	13.536	-1.252	-1.252	0.000	0.000	0.000	0.000
12	A	21	LYS	1	0.880	0.933	12.265	-22.819	-22.819	0.000	0.000	0.000	0.000
13	A	22	ALA	0	-0.056	-0.021	16.381	-0.935	-0.935	0.000	0.000	0.000	0.000
14	A	23	HIS	0	-0.004	-0.003	18.176	-1.279	-1.279	0.000	0.000	0.000	0.000
15	A	24	PRO	0	0.043	0.023	19.977	0.073	0.073	0.000	0.000	0.000	0.000
16	A	25	SER	0	-0.021	-0.002	21.610	-0.204	-0.204	0.000	0.000	0.000	0.000
17	A	26	LEU	0	-0.040	-0.009	17.998	-0.301	-0.301	0.000	0.000	0.000	0.000
18	A	27	THR	0	-0.008	-0.011	18.400	-0.015	-0.015	0.000	0.000	0.000	0.000
19	A	28	LEU	0	-0.027	-0.012	10.518	-0.086	-0.086	0.000	0.000	0.000	0.000
20	A	29	HIS	0	-0.001	0.000	14.973	0.252	0.252	0.000	0.000	0.000	0.000
21	A	30	GLN	0	-0.041	-0.031	12.201	0.372	0.372	0.000	0.000	0.000	0.000
22	A	31	ASP	-1	-0.957	-0.957	12.166	21.419	21.419	0.000	0.000	0.000	0.000
23	A	32	PRO	0	0.047	0.027	13.041	-0.814	-0.814	0.000	0.000	0.000	0.000
24	A	33	VAL	0	-0.007	-0.024	8.452	-0.396	-0.396	0.000	0.000	0.000	0.000
25	A	34	TYR	0	-0.022	-0.014	11.827	-0.585	-0.585	0.000	0.000	0.000	0.000
26	A	35	VAL	0	-0.016	-0.005	13.871	0.330	0.330	0.000	0.000	0.000	0.000
27	A	36	THR	0	0.071	0.035	16.339	-0.431	-0.431	0.000	0.000	0.000	0.000
28	A	37	ARG	1	0.805	0.875	20.139	-10.143	-10.143	0.000	0.000	0.000	0.000
29	A	38	ALA	0	-0.021	-0.020	22.616	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	39	ASP	-1	-0.864	-0.901	23.428	10.437	10.437	0.000	0.000	0.000	0.000
31	A	40	ALA	0	-0.055	0.002	23.852	-0.384	-0.384	0.000	0.000	0.000	0.000
32	A	41	PRO	0	0.026	0.019	25.719	0.227	0.227	0.000	0.000	0.000	0.000
33	A	42	VAL	0	-0.013	-0.017	27.878	-0.229	-0.229	0.000	0.000	0.000	0.000
34	A	43	ALA	0	-0.012	-0.014	30.477	-0.091	-0.091	0.000	0.000	0.000	0.000
35	A	44	GLY	0	-0.033	-0.014	33.587	-0.112	-0.112	0.000	0.000	0.000	0.000
36	A	45	LYS	1	0.833	0.910	32.551	-8.381	-8.381	0.000	0.000	0.000	0.000
37	A	46	VAL	0	0.003	0.018	31.347	0.178	0.178	0.000	0.000	0.000	0.000
38	A	47	ALA	0	0.030	0.033	27.104	0.097	0.097	0.000	0.000	0.000	0.000
39	A	48	LEU	0	-0.013	-0.001	26.480	-0.055	-0.055	0.000	0.000	0.000	0.000
40	A	49	LEU	0	0.025	0.026	20.491	0.343	0.343	0.000	0.000	0.000	0.000
41	A	50	SER	0	0.008	-0.011	21.517	-0.202	-0.202	0.000	0.000	0.000	0.000
42	A	51	GLY	0	0.016	-0.002	17.644	0.507	0.507	0.000	0.000	0.000	0.000
43	A	52	GLY	0	0.009	-0.007	16.008	-0.834	-0.834	0.000	0.000	0.000	0.000
44	A	53	GLY	0	-0.019	0.007	13.393	0.710	0.710	0.000	0.000	0.000	0.000
45	A	54	SER	0	-0.029	-0.034	9.983	-0.559	-0.559	0.000	0.000	0.000	0.000
46	A	55	GLY	0	0.009	-0.031	12.068	-0.224	-0.224	0.000	0.000	0.000	0.000
47	A	56	ALA	0	0.024	0.017	13.895	-0.917	-0.917	0.000	0.000	0.000	0.000
48	A	57	GLU	-1	-0.853	-0.898	13.019	18.465	18.465	0.000	0.000	0.000	0.000
49	A	58	PRO	0	-0.013	-0.013	16.751	-0.320	-0.320	0.000	0.000	0.000	0.000
50	A	59	MET	0	-0.039	0.025	18.663	-0.263	-0.263	0.000	0.000	0.000	0.000
51	A	60	HIS	0	0.054	0.003	16.852	0.864	0.864	0.000	0.000	0.000	0.000
52	A	61	CYS	0	0.027	-0.010	13.828	-0.540	-0.540	0.000	0.000	0.000	0.000
53	A	62	GLY	0	0.002	-0.002	17.466	-0.287	-0.287	0.000	0.000	0.000	0.000
54	A	63	TYR	0	-0.010	-0.054	20.008	-0.671	-0.671	0.000	0.000	0.000	0.000
55	A	64	ILE	0	-0.018	0.014	18.055	-0.477	-0.477	0.000	0.000	0.000	0.000
56	A	65	GLY	0	0.029	-0.011	22.340	0.122	0.122	0.000	0.000	0.000	0.000
57	A	66	GLN	0	-0.109	-0.060	25.493	-0.153	-0.153	0.000	0.000	0.000	0.000
58	A	67	GLY	0	0.012	0.005	29.234	-0.013	-0.013	0.000	0.000	0.000	0.000
59	A	68	MET	0	-0.086	-0.030	25.576	-0.103	-0.103	0.000	0.000	0.000	0.000
60	A	69	LEU	0	-0.035	0.013	21.481	-0.151	-0.151	0.000	0.000	0.000	0.000
61	A	70	SER	0	-0.015	-0.028	24.574	-0.145	-0.145	0.000	0.000	0.000	0.000
62	A	71	GLY	0	0.050	0.012	20.544	0.203	0.203	0.000	0.000	0.000	0.000
63	A	72	ALA	0	-0.048	-0.023	17.300	-0.376	-0.376	0.000	0.000	0.000	0.000
64	A	73	CYS	0	-0.016	0.006	15.177	0.533	0.533	0.000	0.000	0.000	0.000
65	A	74	PRO	0	0.048	0.032	10.653	-0.544	-0.544	0.000	0.000	0.000	0.000
66	A	75	GLY	0	0.016	0.009	11.555	0.114	0.114	0.000	0.000	0.000	0.000
67	A	76	GLU	-1	-0.825	-0.927	6.760	29.285	29.285	0.000	0.000	0.000	0.000
68	A	77	ILE	0	0.021	0.014	8.417	-1.845	-1.845	0.000	0.000	0.000	0.000
69	A	78	PHE	0	-0.033	-0.022	10.810	-0.495	-0.495	0.000	0.000	0.000	0.000
70	A	79	THR	0	-0.042	-0.007	12.248	-0.819	-0.819	0.000	0.000	0.000	0.000
71	A	80	SER	0	0.005	-0.003	13.550	0.687	0.687	0.000	0.000	0.000	0.000
72	A	81	PRO	0	-0.025	0.013	13.685	0.839	0.839	0.000	0.000	0.000	0.000
73	A	82	THR	0	-0.016	-0.042	13.860	-0.569	-0.569	0.000	0.000	0.000	0.000
74	A	83	PRO	0	0.025	-0.004	15.975	0.027	0.027	0.000	0.000	0.000	0.000
75	A	84	ASP	-1	-0.831	-0.894	15.139	16.956	16.956	0.000	0.000	0.000	0.000
76	A	85	LYS	1	0.907	0.967	9.666	-22.231	-22.231	0.000	0.000	0.000	0.000
77	A	86	ILE	0	-0.011	-0.010	16.413	-0.394	-0.394	0.000	0.000	0.000	0.000
78	A	87	PHE	0	-0.030	-0.015	19.505	-0.482	-0.482	0.000	0.000	0.000	0.000
79	A	88	GLU	-1	-0.866	-0.946	18.566	12.712	12.712	0.000	0.000	0.000	0.000
80	A	89	CYS	0	-0.058	-0.007	18.270	-0.438	-0.438	0.000	0.000	0.000	0.000
81	A	90	ALA	0	0.003	-0.020	20.231	-0.431	-0.431	0.000	0.000	0.000	0.000
82	A	91	MET	0	-0.011	-0.007	23.564	-0.555	-0.555	0.000	0.000	0.000	0.000
83	A	92	GLN	0	-0.043	0.002	21.241	-0.017	-0.017	0.000	0.000	0.000	0.000
84	A	93	VAL	0	-0.054	-0.052	22.674	-0.270	-0.270	0.000	0.000	0.000	0.000
85	A	94	ASP	-1	-0.834	-0.916	25.397	9.071	9.071	0.000	0.000	0.000	0.000
86	A	95	GLY	0	-0.009	0.004	28.634	-0.036	-0.036	0.000	0.000	0.000	0.000
87	A	96	GLY	0	-0.045	-0.035	31.544	-0.310	-0.310	0.000	0.000	0.000	0.000
88	A	97	GLU	-1	-0.904	-0.957	33.544	7.549	7.549	0.000	0.000	0.000	0.000
89	A	98	GLY	0	-0.011	-0.001	32.351	-0.169	-0.169	0.000	0.000	0.000	0.000
90	A	99	VAL	0	-0.019	-0.008	25.951	0.124	0.124	0.000	0.000	0.000	0.000
91	A	100	LEU	0	-0.031	-0.020	28.789	-0.185	-0.185	0.000	0.000	0.000	0.000
92	A	101	LEU	0	-0.014	-0.009	24.082	0.356	0.356	0.000	0.000	0.000	0.000
93	A	102	ILE	0	0.002	-0.010	25.079	-0.329	-0.329	0.000	0.000	0.000	0.000
94	A	103	ILE	0	-0.005	0.010	23.283	0.523	0.523	0.000	0.000	0.000	0.000
95	A	104	LYS	1	0.861	0.932	19.732	-13.764	-13.764	0.000	0.000	0.000	0.000
96	A	105	ASN	0	-0.032	-0.028	24.064	0.347	0.347	0.000	0.000	0.000	0.000
97	A	106	TYR	0	-0.007	-0.025	21.654	0.072	0.072	0.000	0.000	0.000	0.000
98	A	107	THR	0	0.006	-0.013	23.482	0.212	0.212	0.000	0.000	0.000	0.000
99	A	108	GLY	0	0.023	0.011	19.883	-0.057	-0.057	0.000	0.000	0.000	0.000
100	A	109	ASP	-1	-0.897	-0.953	19.550	14.126	14.126	0.000	0.000	0.000	0.000
101	A	110	ILE	0	0.013	-0.001	21.146	-0.114	-0.114	0.000	0.000	0.000	0.000
102	A	111	LEU	0	0.027	0.022	22.690	-0.225	-0.225	0.000	0.000	0.000	0.000
103	A	112	ASN	0	-0.009	-0.011	17.654	-0.532	-0.532	0.000	0.000	0.000	0.000
104	A	113	PHE	0	0.041	-0.007	19.830	-0.093	-0.093	0.000	0.000	0.000	0.000
105	A	114	GLU	-1	-0.835	-0.852	23.327	9.470	9.470	0.000	0.000	0.000	0.000
106	A	115	THR	0	-0.016	-0.015	23.307	-0.244	-0.244	0.000	0.000	0.000	0.000
107	A	116	ALA	0	0.005	-0.002	22.129	-0.215	-0.215	0.000	0.000	0.000	0.000
108	A	117	THR	0	-0.026	-0.040	24.233	-0.253	-0.253	0.000	0.000	0.000	0.000
109	A	118	GLU	-1	-0.858	-0.908	27.465	9.294	9.294	0.000	0.000	0.000	0.000
110	A	119	LEU	0	-0.009	-0.002	25.099	-0.200	-0.200	0.000	0.000	0.000	0.000
111	A	120	LEU	0	-0.025	-0.013	24.668	-0.153	-0.153	0.000	0.000	0.000	0.000
112	A	121	HIS	0	-0.034	-0.023	28.401	-0.387	-0.387	0.000	0.000	0.000	0.000
113	A	122	ASP	-1	-0.903	-0.941	31.637	8.610	8.610	0.000	0.000	0.000	0.000
114	A	123	SER	0	-0.104	-0.055	29.277	-0.036	-0.036	0.000	0.000	0.000	0.000
115	A	124	GLY	0	-0.061	-0.030	31.447	0.009	0.009	0.000	0.000	0.000	0.000
116	A	125	VAL	0	-0.025	0.004	28.426	-0.154	-0.154	0.000	0.000	0.000	0.000
117	A	126	LYS	1	0.855	0.946	31.714	-8.060	-8.060	0.000	0.000	0.000	0.000
118	A	127	VAL	0	0.032	0.012	28.360	0.190	0.190	0.000	0.000	0.000	0.000
119	A	128	THR	0	0.006	-0.017	30.867	-0.264	-0.264	0.000	0.000	0.000	0.000
120	A	129	THR	0	0.046	0.032	28.297	0.175	0.175	0.000	0.000	0.000	0.000
121	A	130	VAL	0	0.015	0.014	29.007	-0.385	-0.385	0.000	0.000	0.000	0.000
122	A	131	VAL	0	0.029	0.027	28.180	0.361	0.361	0.000	0.000	0.000	0.000
123	A	132	ILE	0	-0.067	-0.038	27.021	-0.310	-0.310	0.000	0.000	0.000	0.000
124	A	133	ASP	-1	-0.750	-0.864	27.988	9.152	9.152	0.000	0.000	0.000	0.000
125	A	134	ASP	-1	-0.745	-0.849	28.704	9.810	9.810	0.000	0.000	0.000	0.000
126	A	135	ASP	-1	-0.834	-0.878	28.566	9.831	9.831	0.000	0.000	0.000	0.000
127	A	136	VAL	0	-0.021	-0.035	30.780	-0.100	-0.100	0.000	0.000	0.000	0.000
128	A	137	ALA	0	-0.027	0.010	31.644	-0.254	-0.254	0.000	0.000	0.000	0.000
129	A	138	VAL	0	0.022	0.007	30.762	-0.183	-0.183	0.000	0.000	0.000	0.000
130	A	139	LYS	1	0.797	0.901	31.981	-8.235	-8.235	0.000	0.000	0.000	0.000
131	A	140	ASP	-1	-0.835	-0.915	30.813	8.798	8.798	0.000	0.000	0.000	0.000
132	A	141	SER	0	0.044	0.027	27.077	0.186	0.186	0.000	0.000	0.000	0.000
133	A	142	LEU	0	-0.007	-0.003	23.648	-0.055	-0.055	0.000	0.000	0.000	0.000
134	A	143	TYR	0	-0.008	-0.003	20.333	0.104	0.104	0.000	0.000	0.000	0.000
135	A	144	THR	0	-0.011	-0.012	23.915	0.298	0.298	0.000	0.000	0.000	0.000
136	A	145	ALA	0	0.016	0.032	26.780	-0.207	-0.207	0.000	0.000	0.000	0.000
137	A	146	GLY	0	0.011	0.005	30.145	-0.026	-0.026	0.000	0.000	0.000	0.000
138	A	147	ARG	1	0.885	0.944	30.961	-8.189	-8.189	0.000	0.000	0.000	0.000
139	A	148	ARG	1	0.833	0.887	25.315	-10.542	-10.542	0.000	0.000	0.000	0.000
140	A	149	GLY	0	0.047	0.037	25.524	-0.339	-0.339	0.000	0.000	0.000	0.000
141	A	150	VAL	0	-0.029	-0.019	24.352	0.563	0.563	0.000	0.000	0.000	0.000
142	A	151	ALA	0	0.080	0.023	25.652	-0.020	-0.020	0.000	0.000	0.000	0.000
143	A	152	ASN	0	0.010	0.013	26.607	-0.174	-0.174	0.000	0.000	0.000	0.000
144	A	153	THR	0	-0.002	-0.010	23.928	-0.191	-0.191	0.000	0.000	0.000	0.000
145	A	154	VAL	0	0.031	0.028	24.220	-0.080	-0.080	0.000	0.000	0.000	0.000
146	A	155	LEU	0	-0.028	-0.020	26.712	-0.169	-0.169	0.000	0.000	0.000	0.000
147	A	156	ILE	0	-0.001	0.004	29.553	-0.256	-0.256	0.000	0.000	0.000	0.000
148	A	157	GLU	-1	-0.761	-0.890	23.413	11.779	11.779	0.000	0.000	0.000	0.000
149	A	158	LYS	1	0.826	0.938	28.176	-8.906	-8.906	0.000	0.000	0.000	0.000
150	A	159	LEU	0	-0.045	-0.019	30.298	-0.212	-0.212	0.000	0.000	0.000	0.000
151	A	160	VAL	0	0.026	0.002	31.009	-0.209	-0.209	0.000	0.000	0.000	0.000
152	A	161	GLY	0	0.030	0.021	30.226	-0.090	-0.090	0.000	0.000	0.000	0.000
153	A	162	ALA	0	-0.048	-0.029	30.891	-0.133	-0.133	0.000	0.000	0.000	0.000
154	A	163	ALA	0	-0.025	-0.012	34.195	-0.215	-0.215	0.000	0.000	0.000	0.000
155	A	164	ALA	0	0.056	0.028	32.116	-0.183	-0.183	0.000	0.000	0.000	0.000
156	A	165	GLU	-1	-0.851	-0.930	32.106	8.884	8.884	0.000	0.000	0.000	0.000
157	A	166	ARG	1	0.754	0.845	34.545	-7.554	-7.554	0.000	0.000	0.000	0.000
158	A	167	GLY	0	-0.045	-0.023	37.177	-0.209	-0.209	0.000	0.000	0.000	0.000
159	A	168	ASP	-1	-0.824	-0.862	37.616	7.323	7.323	0.000	0.000	0.000	0.000
160	A	169	SER	0	0.047	0.015	37.233	0.194	0.194	0.000	0.000	0.000	0.000
161	A	170	LEU	0	0.052	0.023	32.361	0.039	0.039	0.000	0.000	0.000	0.000
162	A	171	ASP	-1	-0.819	-0.887	35.785	7.745	7.745	0.000	0.000	0.000	0.000
163	A	172	ALA	0	0.022	0.022	38.189	0.011	0.011	0.000	0.000	0.000	0.000
164	A	173	CYS	0	-0.037	-0.018	33.667	0.053	0.053	0.000	0.000	0.000	0.000
165	A	174	ALA	0	0.030	0.009	33.878	0.153	0.153	0.000	0.000	0.000	0.000
166	A	175	GLU	-1	-0.962	-0.979	34.899	7.212	7.212	0.000	0.000	0.000	0.000
167	A	176	LEU	0	-0.038	-0.010	35.961	-0.039	-0.039	0.000	0.000	0.000	0.000
168	A	177	GLY	0	0.027	-0.002	33.188	0.047	0.047	0.000	0.000	0.000	0.000
169	A	178	ARG	1	0.873	0.927	33.597	-8.287	-8.287	0.000	0.000	0.000	0.000
170	A	179	LYS	1	0.902	0.970	35.523	-7.182	-7.182	0.000	0.000	0.000	0.000
171	A	180	LEU	0	-0.012	-0.018	34.584	-0.059	-0.059	0.000	0.000	0.000	0.000
172	A	181	ASN	0	0.043	0.009	32.141	0.191	0.191	0.000	0.000	0.000	0.000
173	A	182	ASN	0	-0.046	-0.032	34.200	0.098	0.098	0.000	0.000	0.000	0.000
174	A	183	GLN	0	-0.055	-0.033	37.101	-0.311	-0.311	0.000	0.000	0.000	0.000
175	A	184	GLY	0	0.025	0.027	34.533	-0.078	-0.078	0.000	0.000	0.000	0.000
176	A	185	HIS	0	-0.046	-0.017	34.706	0.146	0.146	0.000	0.000	0.000	0.000
177	A	186	SER	0	0.007	-0.021	30.314	-0.059	-0.059	0.000	0.000	0.000	0.000
178	A	187	ILE	0	0.013	0.021	31.586	-0.022	-0.022	0.000	0.000	0.000	0.000
179	A	188	GLY	0	0.040	0.013	28.790	0.050	0.050	0.000	0.000	0.000	0.000
180	A	189	ILE	0	-0.053	-0.009	29.585	-0.188	-0.188	0.000	0.000	0.000	0.000
181	A	190	ALA	0	0.033	-0.001	26.329	0.280	0.280	0.000	0.000	0.000	0.000
182	A	191	LEU	0	-0.012	-0.010	28.173	-0.283	-0.283	0.000	0.000	0.000	0.000
183	A	192	GLY	0	0.031	0.013	25.950	-0.125	-0.125	0.000	0.000	0.000	0.000
184	A	193	ALA	0	-0.025	0.003	22.233	0.155	0.155	0.000	0.000	0.000	0.000
185	A	194	CYS	0	-0.029	0.006	17.739	-0.045	-0.045	0.000	0.000	0.000	0.000
186	A	195	THR	0	-0.095	-0.066	14.336	1.259	1.259	0.000	0.000	0.000	0.000
187	A	203	SER	0	-0.010	-0.006	19.057	-0.286	-0.286	0.000	0.000	0.000	0.000
188	A	204	PHE	0	-0.020	-0.024	20.696	-0.396	-0.396	0.000	0.000	0.000	0.000
189	A	205	THR	0	-0.054	-0.035	24.483	0.133	0.133	0.000	0.000	0.000	0.000
190	A	206	LEU	0	-0.009	0.011	27.114	-0.216	-0.216	0.000	0.000	0.000	0.000
191	A	207	ALA	0	-0.009	0.003	30.105	0.093	0.093	0.000	0.000	0.000	0.000
192	A	208	ASP	-1	-0.884	-0.954	32.609	9.330	9.330	0.000	0.000	0.000	0.000
193	A	209	ASN	0	-0.097	-0.057	34.107	-0.196	-0.196	0.000	0.000	0.000	0.000
194	A	210	GLU	-1	-0.850	-0.902	33.271	8.894	8.894	0.000	0.000	0.000	0.000
195	A	211	MET	0	-0.042	-0.018	31.762	0.357	0.357	0.000	0.000	0.000	0.000
196	A	212	GLU	-1	-0.766	-0.868	28.066	10.161	10.161	0.000	0.000	0.000	0.000
197	A	213	PHE	0	0.005	-0.016	30.764	0.162	0.162	0.000	0.000	0.000	0.000
198	A	214	GLY	0	0.066	0.020	31.560	-0.094	-0.094	0.000	0.000	0.000	0.000
199	A	215	VAL	0	-0.048	-0.003	25.284	0.053	0.053	0.000	0.000	0.000	0.000
200	A	216	GLY	0	0.019	0.025	24.829	-0.160	-0.160	0.000	0.000	0.000	0.000
201	A	217	ILE	0	-0.014	-0.030	20.664	0.140	0.140	0.000	0.000	0.000	0.000
202	A	218	HIS	1	0.838	0.932	17.971	-13.803	-13.803	0.000	0.000	0.000	0.000
203	A	219	GLY	0	0.007	0.010	19.931	0.332	0.332	0.000	0.000	0.000	0.000
204	A	220	GLU	-1	-0.859	-0.944	22.176	12.499	12.499	0.000	0.000	0.000	0.000
205	A	221	PRO	0	0.014	-0.004	24.570	-0.126	-0.126	0.000	0.000	0.000	0.000
206	A	222	GLY	0	-0.017	-0.013	27.947	0.009	0.009	0.000	0.000	0.000	0.000
207	A	223	ILE	0	-0.114	-0.059	30.621	-0.109	-0.109	0.000	0.000	0.000	0.000
208	A	224	ASP	-1	-0.831	-0.878	34.284	8.082	8.082	0.000	0.000	0.000	0.000
209	A	225	ARG	1	0.850	0.935	28.389	-10.029	-10.029	0.000	0.000	0.000	0.000
210	A	226	ARG	1	0.777	0.834	34.510	-8.345	-8.345	0.000	0.000	0.000	0.000
211	A	227	PRO	0	-0.009	-0.017	36.296	0.174	0.174	0.000	0.000	0.000	0.000
212	A	228	PHE	0	0.026	0.015	35.375	-0.040	-0.040	0.000	0.000	0.000	0.000
213	A	229	SER	0	-0.070	-0.020	37.520	-0.144	-0.144	0.000	0.000	0.000	0.000
214	A	230	SER	0	0.016	-0.042	39.790	0.002	0.002	0.000	0.000	0.000	0.000
215	A	231	LEU	0	0.044	0.027	34.843	0.043	0.043	0.000	0.000	0.000	0.000
216	A	232	ASP	-1	-0.873	-0.958	38.256	7.439	7.439	0.000	0.000	0.000	0.000
217	A	233	GLN	0	0.017	0.026	41.205	0.008	0.008	0.000	0.000	0.000	0.000
218	A	234	THR	0	0.048	0.027	34.885	0.024	0.024	0.000	0.000	0.000	0.000
219	A	235	VAL	0	0.003	0.000	36.514	0.056	0.056	0.000	0.000	0.000	0.000
220	A	236	ASP	-1	-0.816	-0.872	38.331	6.997	6.997	0.000	0.000	0.000	0.000
221	A	237	GLU	-1	-0.789	-0.886	38.264	7.840	7.840	0.000	0.000	0.000	0.000
222	A	238	MET	0	-0.040	0.004	32.316	0.047	0.047	0.000	0.000	0.000	0.000
223	A	239	PHE	0	0.004	-0.016	37.404	0.000	0.000	0.000	0.000	0.000	0.000
224	A	240	ASP	-1	-0.806	-0.894	39.801	6.848	6.848	0.000	0.000	0.000	0.000
225	A	241	THR	0	-0.032	-0.025	37.068	-0.084	-0.084	0.000	0.000	0.000	0.000
226	A	242	LEU	0	-0.052	-0.022	35.020	0.036	0.036	0.000	0.000	0.000	0.000
227	A	243	LEU	0	-0.028	-0.005	38.791	-0.075	-0.075	0.000	0.000	0.000	0.000
228	A	244	VAL	0	-0.042	-0.017	42.019	-0.095	-0.095	0.000	0.000	0.000	0.000
229	A	245	ASN	0	-0.063	-0.040	36.789	-0.244	-0.244	0.000	0.000	0.000	0.000
230	A	246	GLY	0	0.033	0.024	39.193	0.125	0.125	0.000	0.000	0.000	0.000
231	A	247	SER	0	-0.042	-0.019	40.308	0.056	0.056	0.000	0.000	0.000	0.000
232	A	248	TYR	0	-0.010	-0.020	33.915	0.071	0.071	0.000	0.000	0.000	0.000
233	A	249	HIS	0	0.003	0.016	40.153	-0.011	-0.011	0.000	0.000	0.000	0.000
234	A	250	ARG	1	0.725	0.836	34.549	-8.156	-8.156	0.000	0.000	0.000	0.000
235	A	251	THR	0	0.010	-0.008	37.127	-0.183	-0.183	0.000	0.000	0.000	0.000
236	A	252	LEU	0	-0.041	0.002	32.271	0.224	0.224	0.000	0.000	0.000	0.000
237	A	253	ARG	1	0.826	0.879	30.989	-9.334	-9.334	0.000	0.000	0.000	0.000
238	A	254	PHE	0	-0.043	-0.037	32.326	0.267	0.267	0.000	0.000	0.000	0.000
239	A	255	TRP	0	0.013	0.020	31.679	-0.120	-0.120	0.000	0.000	0.000	0.000
240	A	256	ASP	-1	-0.825	-0.897	33.705	7.379	7.379	0.000	0.000	0.000	0.000
241	A	257	TYR	0	-0.043	-0.074	35.133	0.000	0.000	0.000	0.000	0.000	0.000
242	A	258	GLN	0	-0.048	-0.014	36.831	-0.082	-0.082	0.000	0.000	0.000	0.000
243	A	259	GLN	0	-0.125	-0.079	40.313	-0.283	-0.283	0.000	0.000	0.000	0.000
244	A	260	GLY	0	0.001	0.027	36.773	-0.031	-0.031	0.000	0.000	0.000	0.000
245	A	261	SER	0	-0.023	-0.020	36.023	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	262	TRP	0	-0.074	-0.042	29.248	-0.040	-0.040	0.000	0.000	0.000	0.000
247	A	263	GLN	0	-0.029	-0.004	35.519	-0.271	-0.271	0.000	0.000	0.000	0.000
248	A	264	GLU	-1	-0.927	-0.966	36.210	8.263	8.263	0.000	0.000	0.000	0.000
249	A	265	GLU	-1	-0.863	-0.935	37.927	7.220	7.220	0.000	0.000	0.000	0.000
250	A	266	GLN	0	-0.055	-0.026	38.747	0.047	0.047	0.000	0.000	0.000	0.000
251	A	267	GLN	0	0.009	0.007	37.514	-0.022	-0.022	0.000	0.000	0.000	0.000
252	A	268	THR	0	-0.019	-0.033	40.166	0.110	0.110	0.000	0.000	0.000	0.000
253	A	269	LYS	1	0.809	0.934	34.712	-8.425	-8.425	0.000	0.000	0.000	0.000
254	A	270	GLN	0	-0.007	-0.010	40.968	-0.152	-0.152	0.000	0.000	0.000	0.000
255	A	271	PRO	0	0.020	0.012	42.004	0.167	0.167	0.000	0.000	0.000	0.000
256	A	272	LEU	0	-0.024	-0.005	39.218	-0.102	-0.102	0.000	0.000	0.000	0.000
257	A	273	GLN	0	-0.013	-0.013	43.364	-0.126	-0.126	0.000	0.000	0.000	0.000
258	A	274	SER	0	-0.004	-0.023	47.007	-0.018	-0.018	0.000	0.000	0.000	0.000
259	A	275	GLY	0	-0.046	-0.014	49.354	-0.079	-0.079	0.000	0.000	0.000	0.000
260	A	276	ASP	-1	-0.834	-0.890	44.233	6.700	6.700	0.000	0.000	0.000	0.000
261	A	277	ARG	1	0.727	0.824	44.381	-6.518	-6.518	0.000	0.000	0.000	0.000
262	A	278	VAL	0	0.002	-0.013	39.416	0.082	0.082	0.000	0.000	0.000	0.000
263	A	279	ILE	0	-0.016	0.005	34.876	-0.076	-0.076	0.000	0.000	0.000	0.000
264	A	280	ALA	0	-0.005	-0.009	35.850	0.075	0.075	0.000	0.000	0.000	0.000
265	A	281	LEU	0	0.006	0.002	27.999	0.045	0.045	0.000	0.000	0.000	0.000
266	A	282	VAL	0	-0.032	-0.014	31.694	-0.006	-0.006	0.000	0.000	0.000	0.000
267	A	283	ASN	0	0.033	-0.006	24.539	0.269	0.269	0.000	0.000	0.000	0.000
268	A	284	ASN	0	0.017	0.009	24.110	-0.159	-0.159	0.000	0.000	0.000	0.000
269	A	285	LEU	0	-0.012	-0.012	23.329	0.316	0.316	0.000	0.000	0.000	0.000
270	A	286	GLY	0	0.062	0.021	21.143	0.600	0.600	0.000	0.000	0.000	0.000
271	A	287	ALA	0	-0.048	-0.013	21.989	0.153	0.153	0.000	0.000	0.000	0.000
272	A	288	THR	0	-0.052	-0.032	24.025	-0.396	-0.396	0.000	0.000	0.000	0.000
273	A	289	PRO	0	-0.008	0.005	27.452	0.155	0.155	0.000	0.000	0.000	0.000
274	A	290	LEU	0	0.056	0.005	29.122	-0.224	-0.224	0.000	0.000	0.000	0.000
275	A	291	SER	0	-0.017	-0.016	30.629	-0.174	-0.174	0.000	0.000	0.000	0.000
276	A	292	GLU	-1	-0.882	-0.952	32.214	9.193	9.193	0.000	0.000	0.000	0.000
277	A	293	LEU	0	0.001	0.002	28.656	-0.188	-0.188	0.000	0.000	0.000	0.000
278	A	294	TYR	0	0.005	0.002	33.023	-0.146	-0.146	0.000	0.000	0.000	0.000
279	A	295	GLY	0	0.001	0.013	36.258	-0.264	-0.264	0.000	0.000	0.000	0.000
280	A	296	VAL	0	0.018	0.008	33.901	-0.239	-0.239	0.000	0.000	0.000	0.000
281	A	297	TYR	0	0.001	-0.006	36.219	-0.168	-0.168	0.000	0.000	0.000	0.000
282	A	298	ASN	0	-0.006	0.005	37.810	-0.260	-0.260	0.000	0.000	0.000	0.000
283	A	299	ARG	1	0.815	0.899	40.221	-7.165	-7.165	0.000	0.000	0.000	0.000
284	A	300	LEU	0	0.054	0.007	36.619	-0.163	-0.163	0.000	0.000	0.000	0.000
285	A	301	THR	0	0.024	0.013	40.474	-0.087	-0.087	0.000	0.000	0.000	0.000
286	A	302	THR	0	-0.072	-0.025	42.950	-0.212	-0.212	0.000	0.000	0.000	0.000
287	A	303	ARG	1	0.751	0.854	42.933	-7.043	-7.043	0.000	0.000	0.000	0.000
288	A	304	CYS	0	-0.021	0.000	41.727	-0.055	-0.055	0.000	0.000	0.000	0.000
289	A	305	GLN	0	0.000	0.008	44.577	-0.050	-0.050	0.000	0.000	0.000	0.000
290	A	306	GLN	0	-0.067	-0.038	47.885	-0.071	-0.071	0.000	0.000	0.000	0.000
291	A	307	ALA	0	-0.012	0.009	46.223	-0.116	-0.116	0.000	0.000	0.000	0.000
292	A	308	GLY	0	0.007	0.008	48.367	-0.036	-0.036	0.000	0.000	0.000	0.000
293	A	309	LEU	0	-0.017	0.003	42.610	-0.006	-0.006	0.000	0.000	0.000	0.000
294	A	310	THR	0	-0.020	-0.012	45.525	-0.046	-0.046	0.000	0.000	0.000	0.000
295	A	311	ILE	0	-0.012	-0.023	39.521	0.092	0.092	0.000	0.000	0.000	0.000
296	A	312	GLU	-1	-0.820	-0.896	41.567	6.669	6.669	0.000	0.000	0.000	0.000
297	A	313	ARG	1	0.748	0.846	37.395	-7.314	-7.314	0.000	0.000	0.000	0.000
298	A	314	ASN	0	-0.039	-0.028	35.784	0.151	0.151	0.000	0.000	0.000	0.000
299	A	315	LEU	0	0.015	0.027	29.193	0.034	0.034	0.000	0.000	0.000	0.000
300	A	316	ILE	0	-0.002	-0.008	31.252	-0.033	-0.033	0.000	0.000	0.000	0.000
301	A	317	GLY	0	0.016	0.006	27.861	0.032	0.032	0.000	0.000	0.000	0.000
302	A	318	ALA	0	-0.020	0.001	22.485	-0.085	-0.085	0.000	0.000	0.000	0.000
303	A	319	TYR	0	0.027	0.010	23.018	0.188	0.188	0.000	0.000	0.000	0.000
304	A	320	CYS	0	0.029	0.019	21.491	0.225	0.225	0.000	0.000	0.000	0.000
305	A	321	THR	0	-0.055	-0.004	18.535	-0.263	-0.263	0.000	0.000	0.000	0.000
306	A	322	SER	0	0.016	0.001	18.485	0.093	0.093	0.000	0.000	0.000	0.000
307	A	323	LEU	0	-0.017	-0.014	12.641	0.043	0.043	0.000	0.000	0.000	0.000
308	A	324	ASP	-1	-0.804	-0.881	16.708	16.260	16.260	0.000	0.000	0.000	0.000
309	A	325	MET	0	0.000	0.013	19.105	-0.705	-0.705	0.000	0.000	0.000	0.000
310	A	326	THR	0	-0.022	0.001	21.846	-0.276	-0.276	0.000	0.000	0.000	0.000
311	A	327	GLY	0	0.071	0.023	25.348	-0.337	-0.337	0.000	0.000	0.000	0.000
312	A	328	PHE	0	-0.005	0.008	26.897	0.181	0.181	0.000	0.000	0.000	0.000
313	A	329	SER	0	0.025	0.007	27.987	0.065	0.065	0.000	0.000	0.000	0.000
314	A	330	ILE	0	-0.043	-0.013	29.796	-0.053	-0.053	0.000	0.000	0.000	0.000
315	A	331	THR	0	0.019	-0.011	30.628	0.111	0.111	0.000	0.000	0.000	0.000
316	A	332	LEU	0	-0.042	-0.011	32.986	-0.098	-0.098	0.000	0.000	0.000	0.000
317	A	333	LEU	0	0.041	0.020	33.814	0.021	0.021	0.000	0.000	0.000	0.000
318	A	334	LYS	1	0.878	0.937	36.903	-6.839	-6.839	0.000	0.000	0.000	0.000
319	A	335	VAL	0	-0.037	-0.017	38.407	0.098	0.098	0.000	0.000	0.000	0.000
320	A	336	ASP	-1	-0.810	-0.892	41.277	6.832	6.832	0.000	0.000	0.000	0.000
321	A	337	ASP	-1	-0.770	-0.881	43.095	6.531	6.531	0.000	0.000	0.000	0.000
322	A	338	GLU	-1	-0.911	-0.948	43.101	6.602	6.602	0.000	0.000	0.000	0.000
323	A	339	THR	0	-0.058	-0.057	38.081	0.203	0.203	0.000	0.000	0.000	0.000
324	A	340	LEU	0	-0.015	-0.007	38.945	0.227	0.227	0.000	0.000	0.000	0.000
325	A	341	ALA	0	-0.003	0.008	40.229	0.103	0.103	0.000	0.000	0.000	0.000
326	A	342	LEU	0	-0.020	-0.008	36.717	0.084	0.084	0.000	0.000	0.000	0.000
327	A	343	TRP	0	0.013	-0.004	31.649	0.332	0.332	0.000	0.000	0.000	0.000
328	A	344	ASP	-1	-0.808	-0.896	35.935	7.648	7.648	0.000	0.000	0.000	0.000
329	A	345	ALA	0	-0.057	-0.007	36.399	0.018	0.018	0.000	0.000	0.000	0.000
330	A	346	PRO	0	-0.062	-0.045	34.916	0.146	0.146	0.000	0.000	0.000	0.000
331	A	347	VAL	0	0.022	0.031	28.784	0.057	0.057	0.000	0.000	0.000	0.000
332	A	348	HIS	1	0.762	0.873	29.009	-9.340	-9.340	0.000	0.000	0.000	0.000
333	A	349	THR	0	0.013	0.015	24.006	0.252	0.252	0.000	0.000	0.000	0.000
334	A	350	PRO	0	-0.012	-0.005	20.360	-0.238	-0.238	0.000	0.000	0.000	0.000
335	A	351	ALA	0	-0.012	0.008	22.216	-0.061	-0.061	0.000	0.000	0.000	0.000
336	A	352	LEU	0	-0.033	-0.003	24.074	-0.394	-0.394	0.000	0.000	0.000	0.000
337	A	353	ASN	0	0.043	0.021	27.625	-0.096	-0.096	0.000	0.000	0.000	0.000
338	A	354	TRP	0	0.000	0.008	30.064	-0.067	-0.067	0.000	0.000	0.000	0.000
339	A	355	GLY	0	0.047	0.033	33.828	0.007	0.007	0.000	0.000	0.000	0.000
340	A	356	LYS	1	0.991	0.990	35.857	-6.970	-6.970	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:ASP)