FMO DATABASE

FMODB ID: N1Y2Q

Calculation Name: 3QI7-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: 3QI7

Chain ID: A

ChEMBL ID:
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UniProt ID: Q183D5

Base Structure: X-ray

Registration Date: 2023-06-20

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	363
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5966641.33846
FMO2-HF: Nuclear repulsion	5822072.128812
FMO2-HF: Total energy	-144569.209648
FMO2-MP2: Total energy	-144988.460798

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:33:ILE)

Summations of interaction energy for fragment #1(A:33:ILE)

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.
-4.662	-1.164	0.982	-1.6	-2.88	-0.008

Interaction energy analysis for fragmet #1(A:33:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.083 / q_NPA : -0.052

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	35	ASP	-1	-0.881	-0.933	3.115	-6.349	-3.672	0.205	-1.336	-1.546	-0.007
4	A	36	ASP	-1	-0.843	-0.925	4.829	-1.352	-1.177	-0.001	-0.006	-0.168	0.000
5	A	37	PHE	0	-0.023	-0.008	6.985	0.190	0.190	0.000	0.000	0.000	0.000
6	A	38	LYS	1	0.750	0.856	10.193	0.612	0.612	0.000	0.000	0.000	0.000
7	A	39	VAL	0	0.059	0.029	13.814	0.010	0.010	0.000	0.000	0.000	0.000
8	A	40	ALA	0	-0.030	-0.019	16.056	0.015	0.015	0.000	0.000	0.000	0.000
9	A	41	VAL	0	0.037	0.017	19.544	0.020	0.020	0.000	0.000	0.000	0.000
10	A	42	VAL	0	-0.032	-0.021	22.394	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	43	THR	0	0.043	0.029	25.960	0.007	0.007	0.000	0.000	0.000	0.000
12	A	44	GLN	0	0.045	0.016	28.921	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	45	PRO	0	0.014	0.011	31.698	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	46	LEU	0	0.011	0.012	32.848	0.006	0.006	0.000	0.000	0.000	0.000
15	A	47	SER	0	-0.080	-0.068	34.144	0.003	0.003	0.000	0.000	0.000	0.000
16	A	48	GLU	-1	-0.803	-0.874	36.341	-0.059	-0.059	0.000	0.000	0.000	0.000
17	A	49	ASN	0	-0.030	-0.019	33.373	0.003	0.003	0.000	0.000	0.000	0.000
18	A	50	LYS	1	0.957	0.968	33.032	0.052	0.052	0.000	0.000	0.000	0.000
19	A	51	VAL	0	-0.019	-0.006	31.689	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	52	GLN	0	0.106	0.043	29.421	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	53	TYR	0	-0.107	-0.060	28.068	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	54	ASN	0	-0.009	-0.042	27.700	-0.014	-0.014	0.000	0.000	0.000	0.000
23	A	55	MET	0	0.007	0.031	25.698	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	56	VAL	0	0.039	0.015	22.702	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	57	GLU	-1	-0.850	-0.890	22.764	-0.159	-0.159	0.000	0.000	0.000	0.000
26	A	58	GLU	-1	-0.912	-0.952	23.416	-0.086	-0.086	0.000	0.000	0.000	0.000
27	A	59	MET	0	0.045	0.036	19.423	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	60	ALA	0	-0.007	-0.004	18.902	-0.022	-0.022	0.000	0.000	0.000	0.000
29	A	61	LYS	1	0.741	0.860	18.613	0.151	0.151	0.000	0.000	0.000	0.000
30	A	62	GLU	-1	-0.834	-0.906	17.846	-0.112	-0.112	0.000	0.000	0.000	0.000
31	A	63	TYR	0	0.008	-0.029	14.290	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	64	GLU	-1	-0.912	-0.940	14.467	-0.248	-0.248	0.000	0.000	0.000	0.000
33	A	65	GLU	-1	-0.849	-0.909	15.764	-0.171	-0.171	0.000	0.000	0.000	0.000
34	A	66	GLU	-1	-0.797	-0.883	11.357	-0.234	-0.234	0.000	0.000	0.000	0.000
35	A	67	ASN	0	-0.037	-0.039	10.855	-0.062	-0.062	0.000	0.000	0.000	0.000
36	A	68	LYS	1	0.755	0.875	12.073	0.145	0.145	0.000	0.000	0.000	0.000
37	A	69	ILE	0	-0.074	-0.024	12.829	0.023	0.023	0.000	0.000	0.000	0.000
38	A	70	ASP	-1	-0.850	-0.930	8.992	-0.379	-0.379	0.000	0.000	0.000	0.000
39	A	71	LYS	1	0.863	0.928	8.556	0.083	0.083	0.000	0.000	0.000	0.000
40	A	72	ASP	-1	-0.795	-0.890	10.431	0.103	0.103	0.000	0.000	0.000	0.000
41	A	73	LYS	1	0.843	0.913	13.324	-0.033	-0.033	0.000	0.000	0.000	0.000
42	A	74	ASP	-1	-0.935	-0.972	13.560	0.200	0.200	0.000	0.000	0.000	0.000
43	A	75	GLY	0	0.080	0.056	10.466	0.026	0.026	0.000	0.000	0.000	0.000
44	A	76	GLN	0	-0.135	-0.091	8.019	0.048	0.048	0.000	0.000	0.000	0.000
45	A	77	THR	0	-0.028	-0.015	3.766	-0.112	0.016	0.001	-0.020	-0.109	0.000
46	A	78	LYS	1	0.800	0.904	4.941	0.299	0.419	-0.001	-0.004	-0.115	0.000
47	A	79	VAL	0	0.021	0.018	2.539	-0.531	-0.193	0.779	-0.224	-0.893	-0.001
48	A	80	LYS	1	0.838	0.923	4.565	1.041	1.101	-0.001	-0.010	-0.049	0.000
49	A	81	GLN	0	0.068	0.046	7.793	-0.069	-0.069	0.000	0.000	0.000	0.000
50	A	82	THR	0	-0.032	-0.001	10.787	0.097	0.097	0.000	0.000	0.000	0.000
51	A	83	ILE	0	0.061	0.041	14.305	-0.012	-0.012	0.000	0.000	0.000	0.000
52	A	84	LYS	1	0.877	0.952	17.605	0.265	0.265	0.000	0.000	0.000	0.000
53	A	85	HIS	1	0.834	0.886	19.820	0.150	0.150	0.000	0.000	0.000	0.000
54	A	86	VAL	0	-0.058	-0.026	23.159	0.001	0.001	0.000	0.000	0.000	0.000
55	A	87	VAL	0	0.018	0.016	25.740	0.010	0.010	0.000	0.000	0.000	0.000
56	A	88	LEU	0	0.014	0.008	29.412	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	89	PRO	0	-0.048	-0.026	31.952	0.001	0.001	0.000	0.000	0.000	0.000
58	A	90	GLU	-1	-0.812	-0.899	35.333	-0.064	-0.064	0.000	0.000	0.000	0.000
59	A	91	ASN	0	-0.070	-0.041	38.110	0.003	0.003	0.000	0.000	0.000	0.000
60	A	92	PHE	0	0.036	0.008	34.844	0.000	0.000	0.000	0.000	0.000	0.000
61	A	93	THR	0	0.048	0.035	37.476	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	94	SER	0	-0.056	-0.027	39.509	0.003	0.003	0.000	0.000	0.000	0.000
63	A	95	ASN	0	-0.108	-0.055	38.445	0.000	0.000	0.000	0.000	0.000	0.000
64	A	96	ILE	0	0.068	0.035	35.754	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	97	ASP	-1	-0.842	-0.922	35.486	-0.067	-0.067	0.000	0.000	0.000	0.000
66	A	98	SER	0	-0.053	-0.017	34.337	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	99	ALA	0	-0.007	-0.005	32.582	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	100	ILE	0	0.030	0.016	30.867	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	101	ASN	0	-0.039	-0.038	29.729	-0.013	-0.013	0.000	0.000	0.000	0.000
70	A	102	LYS	1	0.826	0.912	28.065	0.109	0.109	0.000	0.000	0.000	0.000
71	A	103	ILE	0	0.036	0.021	25.355	-0.015	-0.015	0.000	0.000	0.000	0.000
72	A	104	VAL	0	0.037	0.022	24.734	-0.016	-0.016	0.000	0.000	0.000	0.000
73	A	105	LYS	1	0.822	0.890	24.700	0.158	0.158	0.000	0.000	0.000	0.000
74	A	106	LEU	0	-0.023	0.002	20.806	-0.022	-0.022	0.000	0.000	0.000	0.000
75	A	107	ALA	0	0.042	0.025	19.732	-0.031	-0.031	0.000	0.000	0.000	0.000
76	A	108	ASP	-1	-0.870	-0.916	19.890	-0.204	-0.204	0.000	0.000	0.000	0.000
77	A	109	ASP	-1	-0.857	-0.917	16.055	-0.463	-0.463	0.000	0.000	0.000	0.000
78	A	110	LYS	1	0.930	0.953	9.227	1.079	1.079	0.000	0.000	0.000	0.000
79	A	111	GLU	-1	-0.865	-0.937	11.268	-0.783	-0.783	0.000	0.000	0.000	0.000
80	A	112	VAL	0	-0.067	-0.013	12.473	-0.036	-0.036	0.000	0.000	0.000	0.000
81	A	113	GLN	0	0.016	0.014	10.643	0.077	0.077	0.000	0.000	0.000	0.000
82	A	114	ALA	0	0.045	0.034	14.037	0.065	0.065	0.000	0.000	0.000	0.000
83	A	115	ILE	0	-0.076	-0.041	16.687	-0.025	-0.025	0.000	0.000	0.000	0.000
84	A	116	VAL	0	0.044	0.036	19.693	0.023	0.023	0.000	0.000	0.000	0.000
85	A	117	VAL	0	-0.035	-0.027	22.310	-0.011	-0.011	0.000	0.000	0.000	0.000
86	A	118	SER	0	-0.034	-0.036	26.056	0.010	0.010	0.000	0.000	0.000	0.000
87	A	119	THR	0	-0.037	-0.049	28.431	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	120	ASP	-1	-0.872	-0.930	32.215	-0.036	-0.036	0.000	0.000	0.000	0.000
89	A	121	GLN	0	-0.080	-0.040	35.130	0.006	0.006	0.000	0.000	0.000	0.000
90	A	122	ALA	0	-0.028	-0.004	34.777	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	123	GLY	0	-0.008	-0.026	35.502	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	124	LEU	0	-0.004	-0.015	30.297	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	125	LEU	0	0.025	0.029	29.886	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	126	PRO	0	0.031	0.008	30.448	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	127	ALA	0	-0.028	-0.015	28.756	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	128	LEU	0	0.030	0.011	24.378	-0.012	-0.012	0.000	0.000	0.000	0.000
97	A	129	GLN	0	0.002	0.009	26.118	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	130	LYS	1	0.788	0.883	27.411	0.072	0.072	0.000	0.000	0.000	0.000
99	A	131	VAL	0	-0.022	-0.020	21.912	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	132	LYS	1	0.855	0.926	20.053	0.039	0.039	0.000	0.000	0.000	0.000
101	A	133	GLU	-1	-0.850	-0.904	22.992	-0.067	-0.067	0.000	0.000	0.000	0.000
102	A	134	LYS	1	0.780	0.889	23.078	0.166	0.166	0.000	0.000	0.000	0.000
103	A	135	ARG	1	0.697	0.811	15.320	0.334	0.334	0.000	0.000	0.000	0.000
104	A	136	PRO	0	0.015	0.004	19.001	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	137	GLU	-1	-0.773	-0.873	13.704	-0.254	-0.254	0.000	0.000	0.000	0.000
106	A	138	ILE	0	-0.047	0.000	15.889	-0.009	-0.009	0.000	0.000	0.000	0.000
107	A	139	ILE	0	0.045	0.037	14.322	0.033	0.033	0.000	0.000	0.000	0.000
108	A	140	THR	0	-0.080	-0.072	18.125	-0.025	-0.025	0.000	0.000	0.000	0.000
109	A	141	ILE	0	0.017	0.000	18.882	0.018	0.018	0.000	0.000	0.000	0.000
110	A	142	SER	0	-0.026	-0.036	23.068	-0.013	-0.013	0.000	0.000	0.000	0.000
111	A	143	ALA	0	0.005	0.012	25.132	0.009	0.009	0.000	0.000	0.000	0.000
112	A	144	PRO	0	0.019	0.038	27.194	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	145	MET	0	-0.004	-0.017	28.863	-0.010	-0.010	0.000	0.000	0.000	0.000
114	A	146	GLY	0	0.039	0.023	31.605	0.006	0.006	0.000	0.000	0.000	0.000
115	A	147	ASP	-1	-0.872	-0.952	33.484	-0.043	-0.043	0.000	0.000	0.000	0.000
116	A	148	ASP	-1	-0.811	-0.911	35.601	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	149	LYS	1	0.934	0.971	34.336	0.008	0.008	0.000	0.000	0.000	0.000
118	A	150	ASN	0	-0.020	-0.013	33.760	0.005	0.005	0.000	0.000	0.000	0.000
119	A	151	GLN	0	-0.055	-0.028	34.081	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	152	LEU	0	-0.008	-0.014	30.058	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	153	SER	0	-0.054	-0.031	29.482	0.000	0.000	0.000	0.000	0.000	0.000
122	A	154	GLN	0	-0.019	-0.003	29.174	0.003	0.003	0.000	0.000	0.000	0.000
123	A	155	PHE	0	-0.055	-0.047	28.781	0.001	0.001	0.000	0.000	0.000	0.000
124	A	156	VAL	0	-0.021	0.005	25.112	-0.012	-0.012	0.000	0.000	0.000	0.000
125	A	157	ASP	-1	-0.766	-0.832	21.349	-0.026	-0.026	0.000	0.000	0.000	0.000
126	A	158	VAL	0	0.043	0.018	20.984	0.016	0.016	0.000	0.000	0.000	0.000
127	A	159	ASN	0	-0.021	0.014	24.030	-0.024	-0.024	0.000	0.000	0.000	0.000
128	A	160	LEU	0	0.062	0.048	23.790	0.008	0.008	0.000	0.000	0.000	0.000
129	A	161	GLY	0	0.011	-0.008	28.202	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	162	VAL	0	0.022	0.021	31.711	0.005	0.005	0.000	0.000	0.000	0.000
131	A	163	SER	0	0.029	0.009	34.987	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	164	ALA	0	0.009	-0.006	37.960	0.001	0.001	0.000	0.000	0.000	0.000
133	A	165	GLU	-1	-0.860	-0.928	41.305	0.006	0.006	0.000	0.000	0.000	0.000
134	A	166	GLU	-1	-0.756	-0.876	38.338	0.015	0.015	0.000	0.000	0.000	0.000
135	A	167	ARG	1	0.767	0.846	39.539	0.008	0.008	0.000	0.000	0.000	0.000
136	A	168	GLY	0	-0.029	-0.028	41.125	0.000	0.000	0.000	0.000	0.000	0.000
137	A	169	LYS	1	0.832	0.907	42.039	-0.017	-0.017	0.000	0.000	0.000	0.000
138	A	170	VAL	0	0.065	0.035	39.808	0.000	0.000	0.000	0.000	0.000	0.000
139	A	171	LEU	0	-0.043	-0.005	43.068	0.000	0.000	0.000	0.000	0.000	0.000
140	A	172	ALA	0	-0.017	-0.011	44.942	0.000	0.000	0.000	0.000	0.000	0.000
141	A	173	GLU	-1	-0.834	-0.921	44.146	0.015	0.015	0.000	0.000	0.000	0.000
142	A	174	ARG	1	0.939	0.980	37.772	-0.008	-0.008	0.000	0.000	0.000	0.000
143	A	175	SER	0	-0.043	-0.043	45.877	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	176	LYS	1	0.787	0.887	49.146	-0.009	-0.009	0.000	0.000	0.000	0.000
145	A	177	GLU	-1	-0.906	-0.951	44.883	0.012	0.012	0.000	0.000	0.000	0.000
146	A	178	MET	0	-0.040	-0.003	47.220	0.000	0.000	0.000	0.000	0.000	0.000
147	A	179	GLY	0	-0.050	-0.023	50.095	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	180	ALA	0	-0.044	-0.021	52.758	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	181	LYS	1	0.880	0.918	54.547	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	182	ALA	0	-0.017	-0.013	56.854	0.000	0.000	0.000	0.000	0.000	0.000
151	A	183	PHE	0	0.035	0.016	48.963	0.000	0.000	0.000	0.000	0.000	0.000
152	A	184	ILE	0	-0.032	-0.021	54.623	0.000	0.000	0.000	0.000	0.000	0.000
153	A	185	HIS	0	0.020	0.011	49.420	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	186	TYR	0	-0.024	-0.039	52.733	0.000	0.000	0.000	0.000	0.000	0.000
155	A	187	ALA	0	0.049	0.002	51.602	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	188	SER	0	-0.055	-0.033	53.232	0.001	0.001	0.000	0.000	0.000	0.000
157	A	189	THR	0	-0.017	-0.029	54.161	0.000	0.000	0.000	0.000	0.000	0.000
158	A	190	ASP	-1	-0.792	-0.893	53.288	-0.016	-0.016	0.000	0.000	0.000	0.000
159	A	191	ASP	-1	-0.784	-0.871	50.061	-0.017	-0.017	0.000	0.000	0.000	0.000
160	A	192	LEU	0	-0.046	-0.027	49.685	0.000	0.000	0.000	0.000	0.000	0.000
161	A	193	LYS	1	0.815	0.910	51.139	0.018	0.018	0.000	0.000	0.000	0.000
162	A	194	ASP	-1	-0.830	-0.899	44.500	-0.019	-0.019	0.000	0.000	0.000	0.000
163	A	195	VAL	0	0.020	-0.004	43.499	0.002	0.002	0.000	0.000	0.000	0.000
164	A	196	ASN	0	0.023	0.011	40.781	0.004	0.004	0.000	0.000	0.000	0.000
165	A	197	ILE	0	-0.028	-0.016	43.855	0.002	0.002	0.000	0.000	0.000	0.000
166	A	198	ALA	0	-0.038	-0.012	46.553	0.002	0.002	0.000	0.000	0.000	0.000
167	A	199	LYS	1	0.864	0.918	44.417	0.000	0.000	0.000	0.000	0.000	0.000
168	A	200	ARG	1	0.930	0.981	43.053	0.013	0.013	0.000	0.000	0.000	0.000
169	A	201	LEU	0	-0.076	-0.035	45.944	0.002	0.002	0.000	0.000	0.000	0.000
170	A	202	GLU	-1	-0.901	-0.953	48.658	0.002	0.002	0.000	0.000	0.000	0.000
171	A	203	MET	0	0.059	0.039	45.320	0.001	0.001	0.000	0.000	0.000	0.000
172	A	204	ILE	0	-0.009	0.017	47.082	0.001	0.001	0.000	0.000	0.000	0.000
173	A	205	LYS	1	0.875	0.952	49.392	0.002	0.002	0.000	0.000	0.000	0.000
174	A	206	GLU	-1	-0.943	-0.969	50.458	0.010	0.010	0.000	0.000	0.000	0.000
175	A	207	THR	0	0.046	0.010	47.615	0.002	0.002	0.000	0.000	0.000	0.000
176	A	208	CYS	0	-0.071	-0.043	50.468	0.001	0.001	0.000	0.000	0.000	0.000
177	A	209	LYS	1	0.874	0.956	53.168	-0.008	-0.008	0.000	0.000	0.000	0.000
178	A	210	ASN	0	-0.009	-0.015	50.716	0.000	0.000	0.000	0.000	0.000	0.000
179	A	211	ILE	0	0.022	0.034	50.048	0.001	0.001	0.000	0.000	0.000	0.000
180	A	212	GLY	0	0.008	0.019	53.706	0.000	0.000	0.000	0.000	0.000	0.000
181	A	213	LEU	0	-0.085	-0.043	52.262	0.000	0.000	0.000	0.000	0.000	0.000
182	A	214	PRO	0	-0.028	-0.013	56.104	0.000	0.000	0.000	0.000	0.000	0.000
183	A	215	PHE	0	0.051	0.024	52.549	0.000	0.000	0.000	0.000	0.000	0.000
184	A	216	VAL	0	-0.053	-0.026	56.893	0.000	0.000	0.000	0.000	0.000	0.000
185	A	217	GLN	0	0.036	0.022	55.527	0.001	0.001	0.000	0.000	0.000	0.000
186	A	218	VAL	0	-0.033	-0.019	56.973	0.000	0.000	0.000	0.000	0.000	0.000
187	A	219	ASN	0	0.004	-0.001	56.990	0.000	0.000	0.000	0.000	0.000	0.000
188	A	220	THR	0	0.016	0.004	55.623	0.000	0.000	0.000	0.000	0.000	0.000
189	A	221	PRO	0	-0.044	-0.033	57.994	0.000	0.000	0.000	0.000	0.000	0.000
190	A	222	ASN	0	0.004	-0.009	56.307	0.000	0.000	0.000	0.000	0.000	0.000
191	A	223	ILE	0	-0.006	0.001	52.522	0.000	0.000	0.000	0.000	0.000	0.000
192	A	224	ASN	0	-0.026	-0.010	54.533	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	225	THR	0	-0.027	-0.012	56.202	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	226	GLU	-1	-0.760	-0.884	53.355	-0.026	-0.026	0.000	0.000	0.000	0.000
195	A	227	GLU	-1	-0.875	-0.927	56.301	-0.017	-0.017	0.000	0.000	0.000	0.000
196	A	228	ASP	-1	-0.802	-0.893	57.574	-0.017	-0.017	0.000	0.000	0.000	0.000
197	A	229	LYS	1	0.922	0.963	50.824	0.027	0.027	0.000	0.000	0.000	0.000
198	A	230	ASN	0	0.019	0.008	56.438	0.001	0.001	0.000	0.000	0.000	0.000
199	A	231	LYS	1	0.812	0.904	59.184	0.017	0.017	0.000	0.000	0.000	0.000
200	A	232	VAL	0	0.026	0.010	54.867	0.001	0.001	0.000	0.000	0.000	0.000
201	A	233	LYS	1	0.950	0.976	55.605	0.019	0.019	0.000	0.000	0.000	0.000
202	A	234	GLN	0	-0.021	-0.009	57.915	0.001	0.001	0.000	0.000	0.000	0.000
203	A	235	PHE	0	0.006	0.009	59.281	0.001	0.001	0.000	0.000	0.000	0.000
204	A	236	LEU	0	0.005	-0.006	54.552	0.001	0.001	0.000	0.000	0.000	0.000
205	A	237	ASN	0	-0.042	-0.029	58.219	0.001	0.001	0.000	0.000	0.000	0.000
206	A	238	GLU	-1	-0.904	-0.943	60.421	-0.008	-0.008	0.000	0.000	0.000	0.000
207	A	239	ASP	-1	-0.823	-0.901	60.490	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	240	ILE	0	0.039	0.021	56.039	0.001	0.001	0.000	0.000	0.000	0.000
209	A	241	GLU	-1	-0.764	-0.869	60.078	-0.006	-0.006	0.000	0.000	0.000	0.000
210	A	242	LYS	1	0.804	0.913	63.176	0.007	0.007	0.000	0.000	0.000	0.000
211	A	243	GLN	0	0.027	-0.001	59.714	0.002	0.002	0.000	0.000	0.000	0.000
212	A	244	VAL	0	0.024	0.012	59.899	0.001	0.001	0.000	0.000	0.000	0.000
213	A	245	LYS	1	0.823	0.909	62.386	0.006	0.006	0.000	0.000	0.000	0.000
214	A	246	LYS	1	0.793	0.911	63.232	0.002	0.002	0.000	0.000	0.000	0.000
215	A	247	TYR	0	-0.009	-0.010	61.246	0.000	0.000	0.000	0.000	0.000	0.000
216	A	248	GLY	0	0.028	0.030	62.862	0.001	0.001	0.000	0.000	0.000	0.000
217	A	249	LYS	1	0.886	0.914	58.147	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	250	ASP	-1	-0.832	-0.875	56.866	0.001	0.001	0.000	0.000	0.000	0.000
219	A	251	ILE	0	-0.006	0.011	56.310	0.001	0.001	0.000	0.000	0.000	0.000
220	A	252	ASN	0	0.095	0.047	49.466	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	253	VAL	0	-0.042	-0.015	52.336	0.000	0.000	0.000	0.000	0.000	0.000
222	A	254	PHE	0	-0.008	0.000	45.242	0.000	0.000	0.000	0.000	0.000	0.000
223	A	255	GLY	0	0.047	0.014	49.068	0.000	0.000	0.000	0.000	0.000	0.000
224	A	256	VAL	0	-0.013	-0.017	47.024	0.000	0.000	0.000	0.000	0.000	0.000
225	A	257	ASN	0	0.038	0.006	45.690	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	258	GLU	-1	-0.754	-0.862	41.586	-0.030	-0.030	0.000	0.000	0.000	0.000
227	A	259	TYR	0	-0.050	-0.040	46.052	0.001	0.001	0.000	0.000	0.000	0.000
228	A	260	MET	0	-0.050	-0.023	49.614	0.001	0.001	0.000	0.000	0.000	0.000
229	A	261	ASP	-1	-0.762	-0.846	45.345	-0.016	-0.016	0.000	0.000	0.000	0.000
230	A	262	GLU	-1	-0.905	-0.957	48.565	-0.022	-0.022	0.000	0.000	0.000	0.000
231	A	263	VAL	0	-0.056	-0.017	49.950	0.001	0.001	0.000	0.000	0.000	0.000
232	A	264	ILE	0	0.010	0.005	51.080	0.001	0.001	0.000	0.000	0.000	0.000
233	A	265	LEU	0	0.039	0.033	46.298	0.001	0.001	0.000	0.000	0.000	0.000
234	A	266	THR	0	-0.025	-0.028	50.969	0.001	0.001	0.000	0.000	0.000	0.000
235	A	267	LYS	1	0.777	0.867	53.577	0.010	0.010	0.000	0.000	0.000	0.000
236	A	268	ALA	0	0.016	0.011	52.539	0.001	0.001	0.000	0.000	0.000	0.000
237	A	269	LEU	0	-0.001	0.003	51.205	0.001	0.001	0.000	0.000	0.000	0.000
238	A	270	GLU	-1	-0.883	-0.913	55.074	-0.008	-0.008	0.000	0.000	0.000	0.000
239	A	271	LEU	0	-0.032	-0.027	58.271	0.001	0.001	0.000	0.000	0.000	0.000
240	A	272	LYS	1	0.817	0.913	55.879	0.007	0.007	0.000	0.000	0.000	0.000
241	A	273	TYR	0	-0.037	-0.024	53.477	0.001	0.001	0.000	0.000	0.000	0.000
242	A	274	ILE	0	-0.044	-0.018	50.178	0.000	0.000	0.000	0.000	0.000	0.000
243	A	275	VAL	0	-0.019	-0.015	47.478	0.000	0.000	0.000	0.000	0.000	0.000
244	A	276	ALA	0	0.057	0.018	46.190	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	277	GLU	-1	-0.774	-0.864	41.211	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	278	GLN	0	0.023	0.016	41.754	0.001	0.001	0.000	0.000	0.000	0.000
247	A	279	SER	0	-0.019	-0.042	43.445	0.001	0.001	0.000	0.000	0.000	0.000
248	A	280	ASN	0	-0.003	-0.010	38.755	0.004	0.004	0.000	0.000	0.000	0.000
249	A	281	PRO	0	-0.024	0.013	38.095	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	282	SER	0	0.048	0.004	37.275	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	283	PRO	0	0.058	0.041	35.951	0.000	0.000	0.000	0.000	0.000	0.000
252	A	284	ILE	0	-0.003	-0.008	35.682	0.000	0.000	0.000	0.000	0.000	0.000
253	A	285	GLN	0	-0.041	-0.026	38.577	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	286	THR	0	0.026	0.020	41.077	0.002	0.002	0.000	0.000	0.000	0.000
255	A	287	TYR	0	0.018	-0.005	42.081	0.001	0.001	0.000	0.000	0.000	0.000
256	A	288	PRO	0	-0.028	-0.008	41.309	0.001	0.001	0.000	0.000	0.000	0.000
257	A	289	SER	0	-0.037	-0.002	44.216	0.001	0.001	0.000	0.000	0.000	0.000
258	A	290	VAL	0	0.031	0.019	47.339	0.001	0.001	0.000	0.000	0.000	0.000
259	A	291	MET	0	-0.011	0.002	46.212	0.002	0.002	0.000	0.000	0.000	0.000
260	A	292	GLY	0	0.006	0.016	48.470	0.001	0.001	0.000	0.000	0.000	0.000
261	A	293	LEU	0	-0.080	-0.041	42.748	0.000	0.000	0.000	0.000	0.000	0.000
262	A	294	LYS	1	0.920	0.944	40.795	0.040	0.040	0.000	0.000	0.000	0.000
263	A	295	ILE	0	0.037	0.028	37.429	0.000	0.000	0.000	0.000	0.000	0.000
264	A	296	SER	0	-0.065	-0.031	36.794	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	297	GLU	-1	-0.783	-0.910	35.029	-0.053	-0.053	0.000	0.000	0.000	0.000
266	A	298	LYS	1	0.874	0.934	32.048	0.046	0.046	0.000	0.000	0.000	0.000
267	A	299	ASP	-1	-0.822	-0.899	31.954	-0.043	-0.043	0.000	0.000	0.000	0.000
268	A	300	ALA	0	-0.009	0.008	33.781	0.003	0.003	0.000	0.000	0.000	0.000
269	A	301	GLN	0	0.031	0.012	29.274	0.005	0.005	0.000	0.000	0.000	0.000
270	A	302	ASN	0	-0.012	-0.001	30.230	0.004	0.004	0.000	0.000	0.000	0.000
271	A	303	TYR	0	0.082	0.006	30.333	0.003	0.003	0.000	0.000	0.000	0.000
272	A	304	ASP	-1	-0.829	-0.902	30.791	-0.014	-0.014	0.000	0.000	0.000	0.000
273	A	305	LYS	1	0.847	0.924	33.996	0.036	0.036	0.000	0.000	0.000	0.000
274	A	306	ILE	0	-0.046	-0.035	35.232	0.002	0.002	0.000	0.000	0.000	0.000
275	A	307	ASN	0	0.056	0.026	35.446	0.001	0.001	0.000	0.000	0.000	0.000
276	A	308	ASP	-1	-0.853	-0.918	37.796	-0.008	-0.008	0.000	0.000	0.000	0.000
277	A	309	MET	0	-0.109	-0.061	40.068	0.000	0.000	0.000	0.000	0.000	0.000
278	A	310	ILE	0	-0.022	0.001	40.605	0.001	0.001	0.000	0.000	0.000	0.000
279	A	311	SER	0	0.034	0.019	42.001	0.002	0.002	0.000	0.000	0.000	0.000
280	A	312	GLU	-1	-0.856	-0.895	44.340	-0.006	-0.006	0.000	0.000	0.000	0.000
281	A	313	LYS	1	0.850	0.924	46.294	0.018	0.018	0.000	0.000	0.000	0.000
282	A	314	ALA	0	0.043	0.017	47.355	0.001	0.001	0.000	0.000	0.000	0.000
283	A	315	LYS	1	0.796	0.883	47.092	0.006	0.006	0.000	0.000	0.000	0.000
284	A	316	ALA	0	-0.037	-0.010	50.372	0.001	0.001	0.000	0.000	0.000	0.000
285	A	317	PHE	0	-0.024	-0.012	50.773	0.000	0.000	0.000	0.000	0.000	0.000
286	A	318	GLY	0	-0.023	-0.009	53.840	0.000	0.000	0.000	0.000	0.000	0.000
287	A	319	MET	0	-0.050	-0.022	51.017	0.001	0.001	0.000	0.000	0.000	0.000
288	A	320	SER	0	0.020	0.001	49.099	0.000	0.000	0.000	0.000	0.000	0.000
289	A	321	ASN	0	-0.027	-0.021	47.623	0.001	0.001	0.000	0.000	0.000	0.000
290	A	322	ARG	1	0.778	0.885	48.949	0.001	0.001	0.000	0.000	0.000	0.000
291	A	323	LEU	0	0.006	0.003	46.580	0.000	0.000	0.000	0.000	0.000	0.000
292	A	324	GLY	0	0.051	0.025	43.413	0.001	0.001	0.000	0.000	0.000	0.000
293	A	325	GLY	0	-0.006	-0.009	40.364	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	326	TYR	0	-0.042	-0.031	35.004	0.003	0.003	0.000	0.000	0.000	0.000
295	A	327	PRO	0	0.058	0.034	32.411	-0.003	-0.003	0.000	0.000	0.000	0.000
296	A	328	MET	0	-0.015	0.000	27.502	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	329	PRO	0	-0.020	-0.001	32.535	0.003	0.003	0.000	0.000	0.000	0.000
298	A	330	MET	0	0.054	0.025	31.852	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	331	ASP	-1	-0.885	-0.934	30.864	-0.041	-0.041	0.000	0.000	0.000	0.000
300	A	332	ALA	0	-0.038	-0.029	29.113	-0.007	-0.007	0.000	0.000	0.000	0.000
301	A	333	PHE	0	0.048	0.006	26.730	-0.007	-0.007	0.000	0.000	0.000	0.000
302	A	334	LEU	0	0.020	0.021	26.207	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	335	PRO	0	0.013	0.006	24.821	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	336	SER	0	-0.012	-0.023	22.767	-0.008	-0.008	0.000	0.000	0.000	0.000
305	A	337	LEU	0	0.050	0.023	21.480	-0.006	-0.006	0.000	0.000	0.000	0.000
306	A	338	ALA	0	0.008	-0.003	20.880	0.003	0.003	0.000	0.000	0.000	0.000
307	A	339	ILE	0	-0.026	-0.013	17.776	-0.011	-0.011	0.000	0.000	0.000	0.000
308	A	340	TYR	0	-0.036	-0.029	16.845	-0.016	-0.016	0.000	0.000	0.000	0.000
309	A	341	LEU	0	0.026	0.018	16.088	0.004	0.004	0.000	0.000	0.000	0.000
310	A	342	ALA	0	0.028	0.009	15.931	0.014	0.014	0.000	0.000	0.000	0.000
311	A	343	THR	0	-0.040	-0.024	11.786	-0.044	-0.044	0.000	0.000	0.000	0.000
312	A	344	GLU	-1	-0.832	-0.896	11.266	0.112	0.112	0.000	0.000	0.000	0.000
313	A	345	MET	0	-0.023	-0.004	12.016	0.057	0.057	0.000	0.000	0.000	0.000
314	A	346	VAL	0	-0.010	0.001	8.808	0.047	0.047	0.000	0.000	0.000	0.000
315	A	347	LYS	1	0.832	0.903	7.102	0.243	0.243	0.000	0.000	0.000	0.000
316	A	348	GLN	0	-0.086	-0.049	7.555	0.427	0.427	0.000	0.000	0.000	0.000
317	A	349	ASP	-1	-0.997	-0.976	9.059	0.708	0.708	0.000	0.000	0.000	0.000
318	A	350	LEU	0	-0.040	-0.003	10.901	0.015	0.015	0.000	0.000	0.000	0.000
319	A	351	THR	0	-0.011	-0.043	14.579	-0.057	-0.057	0.000	0.000	0.000	0.000
320	A	352	GLN	0	-0.043	-0.052	17.690	-0.012	-0.012	0.000	0.000	0.000	0.000
321	A	353	GLU	-1	-0.853	-0.916	21.220	0.102	0.102	0.000	0.000	0.000	0.000
322	A	354	ASP	-1	-0.865	-0.917	17.334	0.265	0.265	0.000	0.000	0.000	0.000
323	A	355	VAL	0	-0.024	-0.026	18.150	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	356	CYS	0	-0.123	-0.039	21.048	-0.022	-0.022	0.000	0.000	0.000	0.000
325	A	357	ASP	-1	-0.812	-0.930	24.577	0.098	0.098	0.000	0.000	0.000	0.000
326	A	358	PRO	0	-0.024	-0.008	26.279	0.000	0.000	0.000	0.000	0.000	0.000
327	A	359	ASP	-1	-0.868	-0.924	27.752	0.077	0.077	0.000	0.000	0.000	0.000
328	A	360	TYR	0	-0.031	-0.013	17.325	-0.009	-0.009	0.000	0.000	0.000	0.000
329	A	361	LEU	0	-0.015	-0.014	22.731	-0.005	-0.005	0.000	0.000	0.000	0.000
330	A	362	GLU	-1	-0.865	-0.912	24.740	0.035	0.035	0.000	0.000	0.000	0.000
331	A	363	ALA	0	0.000	0.002	24.067	-0.005	-0.005	0.000	0.000	0.000	0.000
332	A	364	PHE	0	-0.035	-0.018	16.940	-0.006	-0.006	0.000	0.000	0.000	0.000
333	A	365	THR	0	-0.025	-0.034	22.195	-0.016	-0.016	0.000	0.000	0.000	0.000
334	A	366	GLU	-1	-0.899	-0.959	24.893	0.028	0.028	0.000	0.000	0.000	0.000
335	A	367	LEU	0	-0.102	-0.042	18.140	-0.003	-0.003	0.000	0.000	0.000	0.000
336	A	368	ARG	1	0.801	0.893	15.345	-0.045	-0.045	0.000	0.000	0.000	0.000
337	A	369	PHE	0	-0.007	-0.012	21.844	-0.013	-0.013	0.000	0.000	0.000	0.000
338	A	370	GLY	0	-0.024	0.016	25.497	-0.003	-0.003	0.000	0.000	0.000	0.000
339	A	371	ILE	0	-0.093	-0.048	27.705	-0.003	-0.003	0.000	0.000	0.000	0.000
340	A	372	GLY	0	0.080	0.052	29.233	0.004	0.004	0.000	0.000	0.000	0.000
341	A	373	SER	0	-0.066	-0.062	29.485	-0.007	-0.007	0.000	0.000	0.000	0.000
342	A	374	GLU	-1	-0.927	-0.945	31.861	0.031	0.031	0.000	0.000	0.000	0.000
343	A	375	PHE	0	-0.018	-0.031	26.896	-0.008	-0.008	0.000	0.000	0.000	0.000
344	A	376	THR	0	0.007	0.008	31.436	0.005	0.005	0.000	0.000	0.000	0.000
345	A	377	PRO	0	0.007	0.014	31.564	-0.005	-0.005	0.000	0.000	0.000	0.000
346	A	378	LEU	0	-0.059	-0.029	32.888	-0.003	-0.003	0.000	0.000	0.000	0.000
347	A	379	THR	0	-0.013	-0.022	34.564	0.000	0.000	0.000	0.000	0.000	0.000
348	A	380	GLU	-1	-0.917	-0.955	34.151	0.044	0.044	0.000	0.000	0.000	0.000
349	A	381	VAL	0	-0.026	-0.015	33.109	0.005	0.005	0.000	0.000	0.000	0.000
350	A	382	LEU	0	-0.056	-0.014	31.819	0.003	0.003	0.000	0.000	0.000	0.000
351	A	383	TYR	0	0.058	0.020	24.798	-0.005	-0.005	0.000	0.000	0.000	0.000
352	A	384	ASN	0	0.048	0.042	25.832	0.001	0.001	0.000	0.000	0.000	0.000
353	A	385	TYR	0	0.012	-0.006	27.463	-0.012	-0.012	0.000	0.000	0.000	0.000
354	A	386	GLN	0	0.009	-0.007	27.384	0.003	0.003	0.000	0.000	0.000	0.000
355	A	387	SER	0	-0.122	-0.057	30.123	-0.008	-0.008	0.000	0.000	0.000	0.000
356	A	388	VAL	0	0.032	0.017	29.746	0.004	0.004	0.000	0.000	0.000	0.000
357	A	389	ILE	0	-0.052	-0.019	32.336	-0.006	-0.006	0.000	0.000	0.000	0.000
358	A	390	LEU	0	0.044	0.024	30.201	0.004	0.004	0.000	0.000	0.000	0.000
359	A	391	SER	0	0.027	0.001	33.847	0.000	0.000	0.000	0.000	0.000	0.000
360	A	392	GLN	0	-0.044	-0.026	35.870	-0.005	-0.005	0.000	0.000	0.000	0.000
361	A	393	LEU	0	-0.007	0.015	37.134	0.002	0.002	0.000	0.000	0.000	0.000
362	A	394	ILE	0	-0.018	-0.017	39.491	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	395	TYR	0	-0.070	-0.061	39.215	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:33:ILE)