FMO DATABASE

FMODB ID: J3529

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	OptAll
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	-5989795.908344
FMO2-HF: Nuclear repulsion	5845226.336231
FMO2-HF: Total energy	-144569.572112
FMO2-MP2: Total energy	-144988.87562

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.
-4.863	-1.392	1.953	-1.983	-3.441	-0.013

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 : -0.078 / q_NPA : -0.050

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	-0.854	-0.917	2.845	-6.661	-3.642	0.522	-1.645	-1.896	-0.012
4	A	36	ASP	-1	-0.828	-0.917	4.705	-1.245	-1.053	-0.001	-0.005	-0.185	0.000
5	A	37	PHE	0	-0.033	-0.018	6.723	0.159	0.159	0.000	0.000	0.000	0.000
6	A	38	LYS	1	0.716	0.839	10.089	0.645	0.645	0.000	0.000	0.000	0.000
7	A	39	VAL	0	0.072	0.040	13.916	-0.002	-0.002	0.000	0.000	0.000	0.000
8	A	40	ALA	0	-0.032	-0.026	16.148	0.018	0.018	0.000	0.000	0.000	0.000
9	A	41	VAL	0	0.013	0.010	19.626	0.018	0.018	0.000	0.000	0.000	0.000
10	A	42	VAL	0	-0.009	-0.006	22.518	0.003	0.003	0.000	0.000	0.000	0.000
11	A	43	THR	0	0.049	0.024	26.047	0.007	0.007	0.000	0.000	0.000	0.000
12	A	44	GLN	0	0.031	0.009	29.038	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	45	PRO	0	0.023	0.016	31.566	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	46	LEU	0	0.012	0.010	32.744	0.006	0.006	0.000	0.000	0.000	0.000
15	A	47	SER	0	-0.072	-0.070	34.105	0.003	0.003	0.000	0.000	0.000	0.000
16	A	48	GLU	-1	-0.808	-0.880	36.377	-0.061	-0.061	0.000	0.000	0.000	0.000
17	A	49	ASN	0	-0.023	-0.016	33.050	0.002	0.002	0.000	0.000	0.000	0.000
18	A	50	LYS	1	0.931	0.966	32.876	0.049	0.049	0.000	0.000	0.000	0.000
19	A	51	VAL	0	-0.015	0.000	32.038	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	52	GLN	0	0.093	0.043	29.553	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	53	TYR	0	-0.101	-0.072	28.219	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	54	ASN	0	-0.028	-0.049	27.720	-0.012	-0.012	0.000	0.000	0.000	0.000
23	A	55	MET	0	0.008	0.031	25.562	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	56	VAL	0	0.023	0.012	22.676	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	57	GLU	-1	-0.827	-0.877	22.762	-0.150	-0.150	0.000	0.000	0.000	0.000
26	A	58	GLU	-1	-0.913	-0.950	23.354	-0.076	-0.076	0.000	0.000	0.000	0.000
27	A	59	MET	0	0.055	0.059	19.473	0.000	0.000	0.000	0.000	0.000	0.000
28	A	60	ALA	0	0.003	0.001	18.790	-0.019	-0.019	0.000	0.000	0.000	0.000
29	A	61	LYS	1	0.714	0.829	18.684	0.134	0.134	0.000	0.000	0.000	0.000
30	A	62	GLU	-1	-0.836	-0.899	17.921	-0.088	-0.088	0.000	0.000	0.000	0.000
31	A	63	TYR	0	0.017	-0.025	14.299	0.004	0.004	0.000	0.000	0.000	0.000
32	A	64	GLU	-1	-0.908	-0.941	14.469	-0.223	-0.223	0.000	0.000	0.000	0.000
33	A	65	GLU	-1	-0.842	-0.895	15.906	-0.144	-0.144	0.000	0.000	0.000	0.000
34	A	66	GLU	-1	-0.771	-0.871	10.952	-0.207	-0.207	0.000	0.000	0.000	0.000
35	A	67	ASN	0	-0.005	-0.027	10.943	-0.046	-0.046	0.000	0.000	0.000	0.000
36	A	68	LYS	1	0.756	0.877	11.569	0.132	0.132	0.000	0.000	0.000	0.000
37	A	69	ILE	0	-0.056	-0.014	12.827	0.019	0.019	0.000	0.000	0.000	0.000
38	A	70	ASP	-1	-0.792	-0.882	8.374	-0.285	-0.285	0.000	0.000	0.000	0.000
39	A	71	LYS	1	0.835	0.914	8.632	0.030	0.030	0.000	0.000	0.000	0.000
40	A	72	ASP	-1	-0.768	-0.863	10.881	0.154	0.154	0.000	0.000	0.000	0.000
41	A	73	LYS	1	0.840	0.904	13.365	-0.074	-0.074	0.000	0.000	0.000	0.000
42	A	74	ASP	-1	-0.944	-0.974	13.611	0.265	0.265	0.000	0.000	0.000	0.000
43	A	75	GLY	0	0.093	0.058	10.533	0.027	0.027	0.000	0.000	0.000	0.000
44	A	76	GLN	0	-0.141	-0.093	8.151	0.055	0.055	0.000	0.000	0.000	0.000
45	A	77	THR	0	-0.062	-0.046	4.274	-0.060	0.008	-0.001	-0.006	-0.062	0.000
46	A	78	LYS	1	0.822	0.918	4.837	0.232	0.355	-0.001	-0.003	-0.118	0.000
47	A	79	VAL	0	0.027	0.019	2.469	-0.307	-0.294	1.435	-0.314	-1.135	-0.001
48	A	80	LYS	1	0.787	0.900	4.646	0.955	1.011	-0.001	-0.010	-0.045	0.000
49	A	81	GLN	0	0.054	0.016	7.835	-0.090	-0.090	0.000	0.000	0.000	0.000
50	A	82	THR	0	-0.043	-0.004	10.834	0.101	0.101	0.000	0.000	0.000	0.000
51	A	83	ILE	0	0.063	0.043	14.306	-0.013	-0.013	0.000	0.000	0.000	0.000
52	A	84	LYS	1	0.883	0.961	17.737	0.293	0.293	0.000	0.000	0.000	0.000
53	A	85	HIS	1	0.817	0.879	19.564	0.148	0.148	0.000	0.000	0.000	0.000
54	A	86	VAL	0	-0.072	-0.033	23.044	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	87	VAL	0	0.023	0.022	25.530	0.010	0.010	0.000	0.000	0.000	0.000
56	A	88	LEU	0	0.013	0.005	29.209	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	89	PRO	0	-0.043	-0.024	31.878	0.001	0.001	0.000	0.000	0.000	0.000
58	A	90	GLU	-1	-0.807	-0.887	35.241	-0.066	-0.066	0.000	0.000	0.000	0.000
59	A	91	ASN	0	-0.063	-0.049	38.023	0.003	0.003	0.000	0.000	0.000	0.000
60	A	92	PHE	0	0.009	0.005	34.766	0.000	0.000	0.000	0.000	0.000	0.000
61	A	93	THR	0	0.030	0.013	37.271	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	94	SER	0	-0.051	-0.022	39.350	0.003	0.003	0.000	0.000	0.000	0.000
63	A	95	ASN	0	-0.092	-0.046	37.987	0.000	0.000	0.000	0.000	0.000	0.000
64	A	96	ILE	0	0.054	0.033	35.404	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	97	ASP	-1	-0.845	-0.922	35.169	-0.075	-0.075	0.000	0.000	0.000	0.000
66	A	98	SER	0	-0.059	-0.020	34.191	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	99	ALA	0	-0.011	-0.012	32.422	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	100	ILE	0	0.034	0.023	30.705	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	101	ASN	0	-0.031	-0.035	29.464	-0.015	-0.015	0.000	0.000	0.000	0.000
70	A	102	LYS	1	0.816	0.904	27.950	0.111	0.111	0.000	0.000	0.000	0.000
71	A	103	ILE	0	0.046	0.028	25.098	-0.014	-0.014	0.000	0.000	0.000	0.000
72	A	104	VAL	0	0.033	0.020	24.540	-0.017	-0.017	0.000	0.000	0.000	0.000
73	A	105	LYS	1	0.810	0.885	24.749	0.176	0.176	0.000	0.000	0.000	0.000
74	A	106	LEU	0	-0.028	-0.006	20.784	-0.021	-0.021	0.000	0.000	0.000	0.000
75	A	107	ALA	0	0.046	0.029	19.611	-0.032	-0.032	0.000	0.000	0.000	0.000
76	A	108	ASP	-1	-0.812	-0.871	19.711	-0.221	-0.221	0.000	0.000	0.000	0.000
77	A	109	ASP	-1	-0.831	-0.911	15.753	-0.473	-0.473	0.000	0.000	0.000	0.000
78	A	110	LYS	1	0.899	0.936	8.749	1.202	1.202	0.000	0.000	0.000	0.000
79	A	111	GLU	-1	-0.831	-0.913	10.861	-0.705	-0.705	0.000	0.000	0.000	0.000
80	A	112	VAL	0	-0.059	-0.016	12.392	-0.018	-0.018	0.000	0.000	0.000	0.000
81	A	113	GLN	0	-0.011	0.002	10.458	0.037	0.037	0.000	0.000	0.000	0.000
82	A	114	ALA	0	0.054	0.036	13.895	0.060	0.060	0.000	0.000	0.000	0.000
83	A	115	ILE	0	-0.084	-0.046	16.805	-0.020	-0.020	0.000	0.000	0.000	0.000
84	A	116	VAL	0	0.055	0.045	19.794	0.023	0.023	0.000	0.000	0.000	0.000
85	A	117	VAL	0	-0.042	-0.032	22.332	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	118	SER	0	-0.031	-0.028	26.138	0.010	0.010	0.000	0.000	0.000	0.000
87	A	119	THR	0	-0.011	-0.036	28.627	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	120	ASP	-1	-0.883	-0.935	32.409	-0.042	-0.042	0.000	0.000	0.000	0.000
89	A	121	GLN	0	-0.061	-0.020	35.277	0.005	0.005	0.000	0.000	0.000	0.000
90	A	122	ALA	0	-0.017	0.001	34.832	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	123	GLY	0	-0.003	-0.025	35.618	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	124	LEU	0	-0.010	-0.017	30.332	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	125	LEU	0	0.011	0.025	29.719	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	126	PRO	0	0.027	0.004	30.175	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	127	ALA	0	-0.029	-0.013	28.409	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	128	LEU	0	0.035	0.020	24.421	-0.013	-0.013	0.000	0.000	0.000	0.000
97	A	129	GLN	0	0.002	0.006	25.763	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	130	LYS	1	0.785	0.873	27.266	0.089	0.089	0.000	0.000	0.000	0.000
99	A	131	VAL	0	-0.025	-0.017	21.545	-0.011	-0.011	0.000	0.000	0.000	0.000
100	A	132	LYS	1	0.838	0.898	20.102	0.092	0.092	0.000	0.000	0.000	0.000
101	A	133	GLU	-1	-0.860	-0.913	23.216	-0.094	-0.094	0.000	0.000	0.000	0.000
102	A	134	LYS	1	0.747	0.862	22.702	0.185	0.185	0.000	0.000	0.000	0.000
103	A	135	ARG	1	0.693	0.812	14.942	0.380	0.380	0.000	0.000	0.000	0.000
104	A	136	PRO	0	0.019	0.005	19.112	0.001	0.001	0.000	0.000	0.000	0.000
105	A	137	GLU	-1	-0.754	-0.863	13.848	-0.333	-0.333	0.000	0.000	0.000	0.000
106	A	138	ILE	0	-0.052	-0.003	16.112	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	139	ILE	0	0.061	0.042	14.446	0.039	0.039	0.000	0.000	0.000	0.000
108	A	140	THR	0	-0.095	-0.073	18.246	-0.015	-0.015	0.000	0.000	0.000	0.000
109	A	141	ILE	0	0.015	-0.004	19.215	0.017	0.017	0.000	0.000	0.000	0.000
110	A	142	SER	0	-0.038	-0.047	23.229	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	143	ALA	0	0.019	0.025	25.293	0.009	0.009	0.000	0.000	0.000	0.000
112	A	144	PRO	0	0.010	0.026	27.399	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	145	MET	0	-0.007	-0.018	29.063	-0.011	-0.011	0.000	0.000	0.000	0.000
114	A	146	GLY	0	0.039	0.023	31.854	0.006	0.006	0.000	0.000	0.000	0.000
115	A	147	ASP	-1	-0.855	-0.939	33.546	-0.054	-0.054	0.000	0.000	0.000	0.000
116	A	148	ASP	-1	-0.818	-0.905	35.551	-0.017	-0.017	0.000	0.000	0.000	0.000
117	A	149	LYS	1	0.913	0.959	34.154	0.016	0.016	0.000	0.000	0.000	0.000
118	A	150	ASN	0	-0.026	-0.023	33.639	0.005	0.005	0.000	0.000	0.000	0.000
119	A	151	GLN	0	-0.044	-0.033	33.895	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	152	LEU	0	-0.008	-0.015	29.962	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	153	SER	0	-0.020	-0.022	29.516	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	154	GLN	0	-0.035	-0.005	29.410	0.003	0.003	0.000	0.000	0.000	0.000
123	A	155	PHE	0	-0.083	-0.052	28.573	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	156	VAL	0	-0.026	-0.004	25.144	-0.014	-0.014	0.000	0.000	0.000	0.000
125	A	157	ASP	-1	-0.775	-0.824	21.029	-0.070	-0.070	0.000	0.000	0.000	0.000
126	A	158	VAL	0	0.071	0.022	21.258	0.017	0.017	0.000	0.000	0.000	0.000
127	A	159	ASN	0	-0.035	0.010	24.255	-0.022	-0.022	0.000	0.000	0.000	0.000
128	A	160	LEU	0	0.060	0.040	23.868	0.009	0.009	0.000	0.000	0.000	0.000
129	A	161	GLY	0	0.016	-0.008	28.334	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	162	VAL	0	0.031	0.031	31.787	0.006	0.006	0.000	0.000	0.000	0.000
131	A	163	SER	0	0.040	0.006	35.262	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	164	ALA	0	-0.011	-0.007	38.230	0.001	0.001	0.000	0.000	0.000	0.000
133	A	165	GLU	-1	-0.858	-0.925	41.670	0.001	0.001	0.000	0.000	0.000	0.000
134	A	166	GLU	-1	-0.761	-0.872	38.466	0.012	0.012	0.000	0.000	0.000	0.000
135	A	167	ARG	1	0.786	0.853	39.580	0.010	0.010	0.000	0.000	0.000	0.000
136	A	168	GLY	0	-0.019	-0.025	41.180	0.000	0.000	0.000	0.000	0.000	0.000
137	A	169	LYS	1	0.821	0.881	42.004	-0.014	-0.014	0.000	0.000	0.000	0.000
138	A	170	VAL	0	0.066	0.035	39.915	0.000	0.000	0.000	0.000	0.000	0.000
139	A	171	LEU	0	-0.038	0.000	43.220	0.000	0.000	0.000	0.000	0.000	0.000
140	A	172	ALA	0	-0.022	-0.016	45.237	0.000	0.000	0.000	0.000	0.000	0.000
141	A	173	GLU	-1	-0.824	-0.913	44.155	0.013	0.013	0.000	0.000	0.000	0.000
142	A	174	ARG	1	0.957	0.988	38.002	-0.008	-0.008	0.000	0.000	0.000	0.000
143	A	175	SER	0	-0.064	-0.045	46.043	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	176	LYS	1	0.797	0.896	49.403	-0.008	-0.008	0.000	0.000	0.000	0.000
145	A	177	GLU	-1	-0.880	-0.932	44.637	0.012	0.012	0.000	0.000	0.000	0.000
146	A	178	MET	0	-0.045	-0.006	47.442	0.000	0.000	0.000	0.000	0.000	0.000
147	A	179	GLY	0	-0.010	0.001	50.084	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	180	ALA	0	-0.018	0.001	53.039	0.000	0.000	0.000	0.000	0.000	0.000
149	A	181	LYS	1	0.807	0.879	54.869	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	182	ALA	0	-0.007	-0.010	57.342	0.000	0.000	0.000	0.000	0.000	0.000
151	A	183	PHE	0	0.039	0.017	49.188	0.000	0.000	0.000	0.000	0.000	0.000
152	A	184	ILE	0	-0.040	-0.023	54.684	0.000	0.000	0.000	0.000	0.000	0.000
153	A	185	HIS	0	0.016	0.004	49.683	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	186	TYR	0	-0.022	-0.033	52.848	0.000	0.000	0.000	0.000	0.000	0.000
155	A	187	ALA	0	0.074	0.009	51.765	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	188	SER	0	-0.059	-0.023	53.252	0.001	0.001	0.000	0.000	0.000	0.000
157	A	189	THR	0	-0.036	-0.051	54.317	0.000	0.000	0.000	0.000	0.000	0.000
158	A	190	ASP	-1	-0.777	-0.878	53.509	-0.019	-0.019	0.000	0.000	0.000	0.000
159	A	191	ASP	-1	-0.778	-0.870	50.010	-0.020	-0.020	0.000	0.000	0.000	0.000
160	A	192	LEU	0	-0.051	-0.034	49.750	0.000	0.000	0.000	0.000	0.000	0.000
161	A	193	LYS	1	0.834	0.917	51.072	0.021	0.021	0.000	0.000	0.000	0.000
162	A	194	ASP	-1	-0.783	-0.862	44.394	-0.022	-0.022	0.000	0.000	0.000	0.000
163	A	195	VAL	0	0.032	0.006	43.663	0.002	0.002	0.000	0.000	0.000	0.000
164	A	196	ASN	0	-0.033	-0.020	40.937	0.003	0.003	0.000	0.000	0.000	0.000
165	A	197	ILE	0	-0.006	-0.020	43.957	0.003	0.003	0.000	0.000	0.000	0.000
166	A	198	ALA	0	-0.025	-0.003	46.792	0.002	0.002	0.000	0.000	0.000	0.000
167	A	199	LYS	1	0.847	0.884	44.895	0.005	0.005	0.000	0.000	0.000	0.000
168	A	200	ARG	1	0.917	0.976	43.201	0.016	0.016	0.000	0.000	0.000	0.000
169	A	201	LEU	0	-0.076	-0.036	46.273	0.002	0.002	0.000	0.000	0.000	0.000
170	A	202	GLU	-1	-0.895	-0.933	48.590	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	203	MET	0	0.059	0.042	45.512	0.002	0.002	0.000	0.000	0.000	0.000
172	A	204	ILE	0	0.006	0.034	47.266	0.001	0.001	0.000	0.000	0.000	0.000
173	A	205	LYS	1	0.882	0.952	49.439	0.004	0.004	0.000	0.000	0.000	0.000
174	A	206	GLU	-1	-0.912	-0.953	50.889	0.008	0.008	0.000	0.000	0.000	0.000
175	A	207	THR	0	0.052	0.015	47.710	0.002	0.002	0.000	0.000	0.000	0.000
176	A	208	CYS	0	-0.074	-0.036	50.626	0.001	0.001	0.000	0.000	0.000	0.000
177	A	209	LYS	1	0.826	0.925	53.297	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	210	ASN	0	-0.027	-0.028	50.562	0.000	0.000	0.000	0.000	0.000	0.000
179	A	211	ILE	0	0.017	0.026	50.181	0.001	0.001	0.000	0.000	0.000	0.000
180	A	212	GLY	0	0.009	0.018	53.602	0.000	0.000	0.000	0.000	0.000	0.000
181	A	213	LEU	0	-0.075	-0.040	52.643	0.000	0.000	0.000	0.000	0.000	0.000
182	A	214	PRO	0	-0.020	-0.011	56.454	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	215	PHE	0	0.036	0.016	52.638	0.000	0.000	0.000	0.000	0.000	0.000
184	A	216	VAL	0	-0.059	-0.027	56.987	0.000	0.000	0.000	0.000	0.000	0.000
185	A	217	GLN	0	0.047	0.028	55.704	0.000	0.000	0.000	0.000	0.000	0.000
186	A	218	VAL	0	-0.052	-0.026	56.913	0.000	0.000	0.000	0.000	0.000	0.000
187	A	219	ASN	0	0.028	0.004	57.265	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	220	THR	0	0.000	-0.002	55.726	0.000	0.000	0.000	0.000	0.000	0.000
189	A	221	PRO	0	-0.040	-0.029	58.247	0.000	0.000	0.000	0.000	0.000	0.000
190	A	222	ASN	0	0.006	-0.005	56.591	0.000	0.000	0.000	0.000	0.000	0.000
191	A	223	ILE	0	-0.013	-0.009	52.671	0.000	0.000	0.000	0.000	0.000	0.000
192	A	224	ASN	0	-0.030	-0.007	54.531	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	225	THR	0	-0.031	-0.025	56.513	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	226	GLU	-1	-0.759	-0.878	53.298	-0.026	-0.026	0.000	0.000	0.000	0.000
195	A	227	GLU	-1	-0.878	-0.926	56.445	-0.017	-0.017	0.000	0.000	0.000	0.000
196	A	228	ASP	-1	-0.789	-0.878	57.584	-0.018	-0.018	0.000	0.000	0.000	0.000
197	A	229	LYS	1	0.898	0.946	50.676	0.027	0.027	0.000	0.000	0.000	0.000
198	A	230	ASN	0	0.033	0.020	56.353	0.001	0.001	0.000	0.000	0.000	0.000
199	A	231	LYS	1	0.811	0.905	59.353	0.018	0.018	0.000	0.000	0.000	0.000
200	A	232	VAL	0	0.026	0.003	55.136	0.001	0.001	0.000	0.000	0.000	0.000
201	A	233	LYS	1	0.937	0.975	55.459	0.019	0.019	0.000	0.000	0.000	0.000
202	A	234	GLN	0	-0.037	-0.012	58.205	0.001	0.001	0.000	0.000	0.000	0.000
203	A	235	PHE	0	-0.008	-0.004	59.434	0.001	0.001	0.000	0.000	0.000	0.000
204	A	236	LEU	0	0.036	0.012	54.634	0.001	0.001	0.000	0.000	0.000	0.000
205	A	237	ASN	0	-0.027	-0.014	58.400	0.001	0.001	0.000	0.000	0.000	0.000
206	A	238	GLU	-1	-0.874	-0.937	60.612	-0.007	-0.007	0.000	0.000	0.000	0.000
207	A	239	ASP	-1	-0.837	-0.896	60.556	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	240	ILE	0	0.053	0.030	56.030	0.001	0.001	0.000	0.000	0.000	0.000
209	A	241	GLU	-1	-0.791	-0.879	60.013	-0.006	-0.006	0.000	0.000	0.000	0.000
210	A	242	LYS	1	0.804	0.911	63.248	0.008	0.008	0.000	0.000	0.000	0.000
211	A	243	GLN	0	0.025	0.001	59.742	0.002	0.002	0.000	0.000	0.000	0.000
212	A	244	VAL	0	0.023	0.007	59.979	0.001	0.001	0.000	0.000	0.000	0.000
213	A	245	LYS	1	0.827	0.899	62.462	0.006	0.006	0.000	0.000	0.000	0.000
214	A	246	LYS	1	0.797	0.908	63.448	0.003	0.003	0.000	0.000	0.000	0.000
215	A	247	TYR	0	-0.021	-0.008	61.366	0.000	0.000	0.000	0.000	0.000	0.000
216	A	248	GLY	0	0.017	0.023	62.743	0.001	0.001	0.000	0.000	0.000	0.000
217	A	249	LYS	1	0.897	0.917	58.339	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	250	ASP	-1	-0.835	-0.878	57.102	0.002	0.002	0.000	0.000	0.000	0.000
219	A	251	ILE	0	0.007	0.006	56.472	0.001	0.001	0.000	0.000	0.000	0.000
220	A	252	ASN	0	0.090	0.046	49.601	0.000	0.000	0.000	0.000	0.000	0.000
221	A	253	VAL	0	-0.043	-0.018	52.262	0.000	0.000	0.000	0.000	0.000	0.000
222	A	254	PHE	0	0.010	0.013	45.338	0.000	0.000	0.000	0.000	0.000	0.000
223	A	255	GLY	0	0.035	0.005	48.985	0.000	0.000	0.000	0.000	0.000	0.000
224	A	256	VAL	0	0.001	-0.003	47.200	0.000	0.000	0.000	0.000	0.000	0.000
225	A	257	ASN	0	0.000	-0.015	45.710	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	258	GLU	-1	-0.763	-0.874	41.635	-0.031	-0.031	0.000	0.000	0.000	0.000
227	A	259	TYR	0	-0.050	-0.044	45.953	0.001	0.001	0.000	0.000	0.000	0.000
228	A	260	MET	0	-0.061	-0.020	49.550	0.002	0.002	0.000	0.000	0.000	0.000
229	A	261	ASP	-1	-0.750	-0.839	45.448	-0.016	-0.016	0.000	0.000	0.000	0.000
230	A	262	GLU	-1	-0.883	-0.925	48.670	-0.021	-0.021	0.000	0.000	0.000	0.000
231	A	263	VAL	0	-0.036	-0.007	50.035	0.001	0.001	0.000	0.000	0.000	0.000
232	A	264	ILE	0	0.007	0.011	51.127	0.001	0.001	0.000	0.000	0.000	0.000
233	A	265	LEU	0	0.049	0.037	46.338	0.001	0.001	0.000	0.000	0.000	0.000
234	A	266	THR	0	-0.025	-0.032	51.022	0.001	0.001	0.000	0.000	0.000	0.000
235	A	267	LYS	1	0.763	0.856	53.635	0.009	0.009	0.000	0.000	0.000	0.000
236	A	268	ALA	0	0.027	0.018	52.574	0.001	0.001	0.000	0.000	0.000	0.000
237	A	269	LEU	0	-0.009	-0.007	51.042	0.001	0.001	0.000	0.000	0.000	0.000
238	A	270	GLU	-1	-0.886	-0.914	54.952	-0.007	-0.007	0.000	0.000	0.000	0.000
239	A	271	LEU	0	-0.034	-0.026	58.423	0.001	0.001	0.000	0.000	0.000	0.000
240	A	272	LYS	1	0.828	0.909	55.797	0.006	0.006	0.000	0.000	0.000	0.000
241	A	273	TYR	0	-0.046	-0.031	53.629	0.001	0.001	0.000	0.000	0.000	0.000
242	A	274	ILE	0	-0.045	-0.015	50.374	0.000	0.000	0.000	0.000	0.000	0.000
243	A	275	VAL	0	-0.020	-0.019	47.495	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	276	ALA	0	0.065	0.019	46.224	0.000	0.000	0.000	0.000	0.000	0.000
245	A	277	GLU	-1	-0.787	-0.856	41.449	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	278	GLN	0	0.041	0.025	41.682	0.001	0.001	0.000	0.000	0.000	0.000
247	A	279	SER	0	-0.021	-0.044	43.628	0.000	0.000	0.000	0.000	0.000	0.000
248	A	280	ASN	0	0.011	-0.002	38.759	0.003	0.003	0.000	0.000	0.000	0.000
249	A	281	PRO	0	-0.050	0.004	38.133	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	282	SER	0	0.065	0.014	37.207	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	283	PRO	0	0.041	0.030	36.235	0.000	0.000	0.000	0.000	0.000	0.000
252	A	284	ILE	0	-0.012	-0.008	35.713	0.000	0.000	0.000	0.000	0.000	0.000
253	A	285	GLN	0	-0.034	-0.020	38.524	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	286	THR	0	0.021	0.013	41.007	0.002	0.002	0.000	0.000	0.000	0.000
255	A	287	TYR	0	-0.006	-0.024	42.076	0.001	0.001	0.000	0.000	0.000	0.000
256	A	288	PRO	0	-0.025	-0.010	41.295	0.001	0.001	0.000	0.000	0.000	0.000
257	A	289	SER	0	-0.085	-0.035	44.249	0.001	0.001	0.000	0.000	0.000	0.000
258	A	290	VAL	0	0.029	0.011	47.412	0.001	0.001	0.000	0.000	0.000	0.000
259	A	291	MET	0	0.002	0.011	46.209	0.002	0.002	0.000	0.000	0.000	0.000
260	A	292	GLY	0	0.005	0.018	48.471	0.001	0.001	0.000	0.000	0.000	0.000
261	A	293	LEU	0	-0.076	-0.044	43.244	0.001	0.001	0.000	0.000	0.000	0.000
262	A	294	LYS	1	0.872	0.934	40.329	0.037	0.037	0.000	0.000	0.000	0.000
263	A	295	ILE	0	0.043	0.032	37.444	0.000	0.000	0.000	0.000	0.000	0.000
264	A	296	SER	0	-0.056	-0.056	36.742	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	297	GLU	-1	-0.780	-0.910	35.497	-0.047	-0.047	0.000	0.000	0.000	0.000
266	A	298	LYS	1	0.875	0.938	31.797	0.037	0.037	0.000	0.000	0.000	0.000
267	A	299	ASP	-1	-0.800	-0.865	31.974	-0.034	-0.034	0.000	0.000	0.000	0.000
268	A	300	ALA	0	-0.021	-0.006	34.077	0.003	0.003	0.000	0.000	0.000	0.000
269	A	301	GLN	0	0.051	0.019	29.158	0.003	0.003	0.000	0.000	0.000	0.000
270	A	302	ASN	0	-0.022	-0.004	30.650	0.005	0.005	0.000	0.000	0.000	0.000
271	A	303	TYR	0	0.071	0.004	30.586	0.002	0.002	0.000	0.000	0.000	0.000
272	A	304	ASP	-1	-0.843	-0.903	31.264	-0.009	-0.009	0.000	0.000	0.000	0.000
273	A	305	LYS	1	0.890	0.936	34.449	0.029	0.029	0.000	0.000	0.000	0.000
274	A	306	ILE	0	-0.044	-0.027	35.463	0.001	0.001	0.000	0.000	0.000	0.000
275	A	307	ASN	0	0.045	0.010	35.569	0.001	0.001	0.000	0.000	0.000	0.000
276	A	308	ASP	-1	-0.855	-0.913	38.239	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	309	MET	0	-0.105	-0.060	40.457	0.000	0.000	0.000	0.000	0.000	0.000
278	A	310	ILE	0	-0.006	0.002	40.828	0.001	0.001	0.000	0.000	0.000	0.000
279	A	311	SER	0	0.023	0.012	42.191	0.002	0.002	0.000	0.000	0.000	0.000
280	A	312	GLU	-1	-0.854	-0.897	44.735	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	313	LYS	1	0.834	0.913	46.621	0.015	0.015	0.000	0.000	0.000	0.000
282	A	314	ALA	0	0.036	0.019	47.474	0.000	0.000	0.000	0.000	0.000	0.000
283	A	315	LYS	1	0.784	0.875	47.542	0.002	0.002	0.000	0.000	0.000	0.000
284	A	316	ALA	0	-0.037	-0.016	50.673	0.000	0.000	0.000	0.000	0.000	0.000
285	A	317	PHE	0	-0.005	-0.006	50.718	0.000	0.000	0.000	0.000	0.000	0.000
286	A	318	GLY	0	-0.034	-0.010	53.843	0.000	0.000	0.000	0.000	0.000	0.000
287	A	319	MET	0	-0.046	-0.018	51.014	0.001	0.001	0.000	0.000	0.000	0.000
288	A	320	SER	0	0.039	0.017	48.860	0.000	0.000	0.000	0.000	0.000	0.000
289	A	321	ASN	0	-0.034	-0.023	47.814	0.001	0.001	0.000	0.000	0.000	0.000
290	A	322	ARG	1	0.754	0.869	49.210	0.000	0.000	0.000	0.000	0.000	0.000
291	A	323	LEU	0	0.024	0.013	46.802	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	324	GLY	0	0.061	0.033	43.650	0.001	0.001	0.000	0.000	0.000	0.000
293	A	325	GLY	0	0.004	0.002	40.613	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	326	TYR	0	-0.028	-0.035	35.278	0.003	0.003	0.000	0.000	0.000	0.000
295	A	327	PRO	0	0.037	0.025	32.642	-0.003	-0.003	0.000	0.000	0.000	0.000
296	A	328	MET	0	0.006	0.017	27.647	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	329	PRO	0	-0.011	0.003	32.591	0.003	0.003	0.000	0.000	0.000	0.000
298	A	330	MET	0	0.044	0.023	31.874	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	331	ASP	-1	-0.896	-0.943	30.825	-0.043	-0.043	0.000	0.000	0.000	0.000
300	A	332	ALA	0	-0.020	-0.017	28.959	-0.008	-0.008	0.000	0.000	0.000	0.000
301	A	333	PHE	0	0.037	0.001	26.855	-0.008	-0.008	0.000	0.000	0.000	0.000
302	A	334	LEU	0	0.021	0.020	26.239	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	335	PRO	0	0.008	0.004	24.861	-0.004	-0.004	0.000	0.000	0.000	0.000
304	A	336	SER	0	-0.015	-0.038	22.774	-0.008	-0.008	0.000	0.000	0.000	0.000
305	A	337	LEU	0	0.057	0.027	21.443	-0.007	-0.007	0.000	0.000	0.000	0.000
306	A	338	ALA	0	0.016	0.005	20.988	0.003	0.003	0.000	0.000	0.000	0.000
307	A	339	ILE	0	-0.018	-0.009	17.940	-0.015	-0.015	0.000	0.000	0.000	0.000
308	A	340	TYR	0	-0.031	-0.020	16.976	-0.019	-0.019	0.000	0.000	0.000	0.000
309	A	341	LEU	0	0.027	0.018	16.185	0.000	0.000	0.000	0.000	0.000	0.000
310	A	342	ALA	0	0.026	0.000	16.154	0.009	0.009	0.000	0.000	0.000	0.000
311	A	343	THR	0	-0.054	-0.033	12.195	-0.058	-0.058	0.000	0.000	0.000	0.000
312	A	344	GLU	-1	-0.830	-0.894	11.548	0.092	0.092	0.000	0.000	0.000	0.000
313	A	345	MET	0	-0.022	-0.007	12.001	0.040	0.040	0.000	0.000	0.000	0.000
314	A	346	VAL	0	-0.001	0.007	8.822	0.033	0.033	0.000	0.000	0.000	0.000
315	A	347	LYS	1	0.786	0.872	7.376	0.144	0.144	0.000	0.000	0.000	0.000
316	A	348	GLN	0	-0.096	-0.049	7.682	0.382	0.382	0.000	0.000	0.000	0.000
317	A	349	ASP	-1	-1.004	-0.982	8.794	0.516	0.516	0.000	0.000	0.000	0.000
318	A	350	LEU	0	-0.019	0.009	10.661	0.050	0.050	0.000	0.000	0.000	0.000
319	A	351	THR	0	-0.031	-0.052	14.461	-0.068	-0.068	0.000	0.000	0.000	0.000
320	A	352	GLN	0	-0.020	-0.035	17.749	-0.006	-0.006	0.000	0.000	0.000	0.000
321	A	353	GLU	-1	-0.813	-0.898	20.904	0.061	0.061	0.000	0.000	0.000	0.000
322	A	354	ASP	-1	-0.889	-0.928	17.412	0.225	0.225	0.000	0.000	0.000	0.000
323	A	355	VAL	0	-0.013	-0.020	18.293	0.003	0.003	0.000	0.000	0.000	0.000
324	A	356	CYS	0	-0.119	-0.030	21.292	-0.019	-0.019	0.000	0.000	0.000	0.000
325	A	357	ASP	-1	-0.836	-0.935	24.773	0.084	0.084	0.000	0.000	0.000	0.000
326	A	358	PRO	0	-0.014	-0.008	26.396	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	359	ASP	-1	-0.869	-0.922	27.708	0.074	0.074	0.000	0.000	0.000	0.000
328	A	360	TYR	0	-0.025	-0.014	17.393	-0.007	-0.007	0.000	0.000	0.000	0.000
329	A	361	LEU	0	-0.005	-0.007	22.973	-0.004	-0.004	0.000	0.000	0.000	0.000
330	A	362	GLU	-1	-0.882	-0.918	24.959	0.033	0.033	0.000	0.000	0.000	0.000
331	A	363	ALA	0	-0.008	-0.005	24.254	-0.003	-0.003	0.000	0.000	0.000	0.000
332	A	364	PHE	0	-0.049	-0.031	17.133	-0.003	-0.003	0.000	0.000	0.000	0.000
333	A	365	THR	0	-0.019	-0.029	22.322	-0.015	-0.015	0.000	0.000	0.000	0.000
334	A	366	GLU	-1	-0.879	-0.958	25.044	0.032	0.032	0.000	0.000	0.000	0.000
335	A	367	LEU	0	-0.080	-0.036	18.622	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	368	ARG	1	0.784	0.885	15.677	-0.055	-0.055	0.000	0.000	0.000	0.000
337	A	369	PHE	0	-0.025	-0.018	22.042	-0.014	-0.014	0.000	0.000	0.000	0.000
338	A	370	GLY	0	-0.033	0.011	25.706	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	371	ILE	0	-0.076	-0.043	27.803	-0.004	-0.004	0.000	0.000	0.000	0.000
340	A	372	GLY	0	0.080	0.051	29.476	0.002	0.002	0.000	0.000	0.000	0.000
341	A	373	SER	0	-0.050	-0.051	29.757	-0.007	-0.007	0.000	0.000	0.000	0.000
342	A	374	GLU	-1	-0.936	-0.948	32.128	0.028	0.028	0.000	0.000	0.000	0.000
343	A	375	PHE	0	0.024	-0.010	27.131	-0.008	-0.008	0.000	0.000	0.000	0.000
344	A	376	THR	0	-0.015	-0.008	31.909	0.005	0.005	0.000	0.000	0.000	0.000
345	A	377	PRO	0	0.008	0.031	31.324	-0.006	-0.006	0.000	0.000	0.000	0.000
346	A	378	LEU	0	-0.053	-0.023	32.862	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	379	THR	0	-0.014	-0.022	34.494	0.000	0.000	0.000	0.000	0.000	0.000
348	A	380	GLU	-1	-0.925	-0.963	34.019	0.034	0.034	0.000	0.000	0.000	0.000
349	A	381	VAL	0	-0.020	-0.003	33.181	0.004	0.004	0.000	0.000	0.000	0.000
350	A	382	LEU	0	-0.063	-0.025	31.901	0.001	0.001	0.000	0.000	0.000	0.000
351	A	383	TYR	0	0.029	0.002	24.930	-0.004	-0.004	0.000	0.000	0.000	0.000
352	A	384	ASN	0	0.063	0.043	25.835	0.004	0.004	0.000	0.000	0.000	0.000
353	A	385	TYR	0	-0.008	-0.004	27.461	-0.011	-0.011	0.000	0.000	0.000	0.000
354	A	386	GLN	0	0.014	0.005	27.341	0.002	0.002	0.000	0.000	0.000	0.000
355	A	387	SER	0	-0.119	-0.063	29.968	-0.006	-0.006	0.000	0.000	0.000	0.000
356	A	388	VAL	0	0.024	0.011	29.869	0.004	0.004	0.000	0.000	0.000	0.000
357	A	389	ILE	0	-0.056	-0.026	32.528	-0.006	-0.006	0.000	0.000	0.000	0.000
358	A	390	LEU	0	0.044	0.026	30.475	0.004	0.004	0.000	0.000	0.000	0.000
359	A	391	SER	0	0.016	-0.003	33.903	0.001	0.001	0.000	0.000	0.000	0.000
360	A	392	GLN	0	-0.084	-0.054	35.916	-0.005	-0.005	0.000	0.000	0.000	0.000
361	A	393	LEU	0	-0.003	0.015	37.357	0.002	0.002	0.000	0.000	0.000	0.000
362	A	394	ILE	0	-0.012	-0.012	39.808	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	395	TYR	0	-0.071	-0.050	39.219	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)