FMO DATABASE

FMODB ID: 7694K

Calculation Name: 2QI2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QI2

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HJ74

Base Structure: X-ray

Registration Date: 2023-09-24

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	316
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4551164.667209
FMO2-HF: Nuclear repulsion	4426478.084922
FMO2-HF: Total energy	-124686.582287
FMO2-MP2: Total energy	-125054.545198

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:1:MET)

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

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.
-21.874	-10.564	24.971	-11.514	-24.77	-0.052

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.001 / q_NPA : -0.002

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	3	ILE	0	0.028	0.007	3.309	-0.266	2.028	0.043	-1.020	-1.317	0.001
4	A	4	LEU	0	-0.089	-0.043	5.037	-0.279	-0.221	-0.001	-0.003	-0.053	0.000
5	A	5	GLU	-1	-0.914	-0.955	8.172	0.248	0.248	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.858	-0.938	9.491	1.288	1.288	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.845	-0.906	11.682	0.317	0.317	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.038	0.007	14.647	0.025	0.025	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.901	0.965	16.421	-0.337	-0.337	0.000	0.000	0.000	0.000
10	A	10	ASN	0	-0.142	-0.093	17.398	-0.051	-0.051	0.000	0.000	0.000	0.000
11	A	11	SER	0	0.009	0.019	14.691	0.032	0.032	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.014	-0.018	11.679	0.052	0.052	0.000	0.000	0.000	0.000
13	A	13	TYR	0	-0.009	0.007	7.106	0.056	0.056	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.804	0.892	7.935	-0.078	-0.078	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.021	0.003	2.565	-0.788	-2.268	5.956	-0.904	-3.573	0.004
16	A	16	ARG	1	0.787	0.865	3.734	1.225	1.696	0.005	-0.102	-0.374	0.000
17	A	17	ILE	0	-0.034	-0.003	2.720	-4.028	-1.795	0.908	-1.355	-1.786	-0.012
18	A	18	GLU	-1	-0.786	-0.879	2.550	-4.789	-3.352	0.765	-0.860	-1.343	0.003
19	A	19	SER	0	-0.015	-0.029	3.811	1.870	2.093	0.000	-0.062	-0.161	0.000
20	A	20	LEU	0	0.060	0.012	5.512	-0.037	-0.037	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.723	-0.823	6.373	-0.785	-0.785	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.771	-0.852	2.059	-13.557	-13.687	8.946	-3.538	-5.278	-0.032
23	A	23	LEU	0	-0.034	-0.015	3.187	-0.649	0.365	0.300	-0.476	-0.839	-0.005
24	A	24	TRP	0	0.015	0.024	5.652	0.493	0.493	0.000	0.000	0.000	0.000
25	A	25	TYR	0	-0.024	-0.045	2.660	-0.277	0.335	0.615	-0.222	-1.005	0.000
26	A	26	LEU	0	0.007	0.002	3.127	-0.458	0.620	0.191	-0.279	-0.990	-0.002
27	A	27	ARG	1	0.888	0.924	3.594	0.405	0.456	0.014	0.049	-0.114	0.000
28	A	28	ASN	0	-0.100	-0.048	6.312	0.153	0.153	0.000	0.000	0.000	0.000
29	A	29	ILE	0	0.007	0.031	2.619	-0.525	0.117	0.260	-0.148	-0.754	-0.001
30	A	30	LEU	0	-0.002	0.007	6.570	-0.083	-0.083	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.069	-0.064	8.872	-0.137	-0.137	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.904	-0.964	12.568	0.430	0.430	0.000	0.000	0.000	0.000
33	A	33	GLY	0	-0.033	-0.011	16.196	-0.041	-0.041	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.710	-0.802	11.208	0.951	0.951	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.932	-0.990	14.108	0.343	0.343	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.005	0.008	10.066	0.128	0.128	0.000	0.000	0.000	0.000
37	A	37	SER	0	-0.053	-0.030	12.126	-0.183	-0.183	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.061	0.039	12.169	0.064	0.064	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.026	-0.027	13.729	0.004	0.004	0.000	0.000	0.000	0.000
40	A	40	THR	0	0.031	0.020	15.700	-0.043	-0.043	0.000	0.000	0.000	0.000
41	A	41	PHE	0	-0.016	-0.039	16.978	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	55	GLU	-1	-0.989	-1.010	24.131	-0.096	-0.096	0.000	0.000	0.000	0.000
43	A	56	ARG	1	0.896	0.948	17.599	0.235	0.235	0.000	0.000	0.000	0.000
44	A	57	GLU	-1	-0.813	-0.860	20.274	-0.028	-0.028	0.000	0.000	0.000	0.000
45	A	58	ARG	1	0.928	0.967	17.597	-0.119	-0.119	0.000	0.000	0.000	0.000
46	A	59	ILE	0	-0.011	-0.012	17.102	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	60	PRO	0	0.017	0.001	16.281	0.027	0.027	0.000	0.000	0.000	0.000
48	A	61	ILE	0	-0.015	-0.012	14.666	-0.067	-0.067	0.000	0.000	0.000	0.000
49	A	62	THR	0	0.064	0.046	16.084	0.053	0.053	0.000	0.000	0.000	0.000
50	A	63	ILE	0	-0.040	-0.025	11.399	-0.078	-0.078	0.000	0.000	0.000	0.000
51	A	64	ARG	1	0.911	0.949	15.733	-0.240	-0.240	0.000	0.000	0.000	0.000
52	A	65	LEU	0	-0.037	-0.030	16.474	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	66	LYS	1	0.867	0.964	11.020	-0.519	-0.519	0.000	0.000	0.000	0.000
54	A	67	VAL	0	-0.054	-0.025	13.664	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	68	GLU	-1	-0.871	-0.949	9.542	-0.400	-0.400	0.000	0.000	0.000	0.000
56	A	69	LYS	1	0.855	0.941	13.018	0.135	0.135	0.000	0.000	0.000	0.000
57	A	70	ILE	0	0.080	0.034	12.488	-0.059	-0.059	0.000	0.000	0.000	0.000
58	A	71	GLU	-1	-0.859	-0.950	12.070	-0.279	-0.279	0.000	0.000	0.000	0.000
59	A	72	PHE	0	-0.074	-0.030	12.775	0.001	0.001	0.000	0.000	0.000	0.000
60	A	73	GLN	0	-0.011	0.002	11.608	-0.151	-0.151	0.000	0.000	0.000	0.000
61	A	74	ASP	-1	-0.880	-0.956	11.420	-0.591	-0.591	0.000	0.000	0.000	0.000
62	A	75	PHE	0	-0.021	-0.003	8.761	0.101	0.101	0.000	0.000	0.000	0.000
63	A	76	ASP	-1	-0.807	-0.865	10.748	-0.073	-0.073	0.000	0.000	0.000	0.000
64	A	77	ASN	0	0.020	0.017	9.704	0.098	0.098	0.000	0.000	0.000	0.000
65	A	78	ARG	1	1.007	0.996	13.613	-0.133	-0.133	0.000	0.000	0.000	0.000
66	A	79	LEU	0	-0.077	-0.025	16.131	0.047	0.047	0.000	0.000	0.000	0.000
67	A	80	ARG	1	0.956	0.988	18.854	-0.218	-0.218	0.000	0.000	0.000	0.000
68	A	81	ILE	0	0.006	0.019	20.529	0.029	0.029	0.000	0.000	0.000	0.000
69	A	82	LEU	0	0.037	0.031	19.827	-0.017	-0.017	0.000	0.000	0.000	0.000
70	A	83	GLY	0	-0.016	0.005	21.210	-0.023	-0.023	0.000	0.000	0.000	0.000
71	A	93	LYS	1	0.908	0.937	25.287	-0.148	-0.148	0.000	0.000	0.000	0.000
72	A	94	GLY	0	-0.010	0.001	25.231	-0.011	-0.011	0.000	0.000	0.000	0.000
73	A	95	LYS	1	0.930	0.962	26.289	-0.068	-0.068	0.000	0.000	0.000	0.000
74	A	96	HIS	0	0.011	-0.029	22.745	0.023	0.023	0.000	0.000	0.000	0.000
75	A	97	GLN	0	0.008	-0.002	19.979	-0.019	-0.019	0.000	0.000	0.000	0.000
76	A	98	SER	0	-0.084	-0.084	17.138	0.019	0.019	0.000	0.000	0.000	0.000
77	A	99	ILE	0	0.032	0.033	11.608	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	100	THR	0	0.007	-0.012	12.997	0.030	0.030	0.000	0.000	0.000	0.000
79	A	101	VAL	0	-0.075	-0.037	6.416	-0.014	-0.014	0.000	0.000	0.000	0.000
80	A	102	THR	0	0.045	0.015	9.458	-0.046	-0.046	0.000	0.000	0.000	0.000
81	A	103	VAL	0	0.022	0.002	7.607	-0.073	-0.073	0.000	0.000	0.000	0.000
82	A	104	ASP	-1	-0.829	-0.899	7.192	-1.271	-1.271	0.000	0.000	0.000	0.000
83	A	105	SER	0	-0.054	-0.007	8.099	0.337	0.337	0.000	0.000	0.000	0.000
84	A	106	GLU	-1	-0.873	-0.943	7.002	-0.614	-0.614	0.000	0.000	0.000	0.000
85	A	107	ILE	0	-0.072	-0.042	6.713	-0.014	-0.014	0.000	0.000	0.000	0.000
86	A	108	SER	0	-0.011	0.013	7.909	0.341	0.341	0.000	0.000	0.000	0.000
87	A	109	ILE	0	0.004	-0.002	5.742	-0.258	-0.258	0.000	0.000	0.000	0.000
88	A	110	THR	0	0.045	0.020	10.120	0.118	0.118	0.000	0.000	0.000	0.000
89	A	111	LYS	1	0.807	0.893	9.897	-1.285	-1.285	0.000	0.000	0.000	0.000
90	A	112	GLU	-1	-0.929	-0.950	14.146	0.637	0.637	0.000	0.000	0.000	0.000
91	A	113	TRP	0	-0.052	-0.057	7.297	0.222	0.222	0.000	0.000	0.000	0.000
92	A	114	ASP	-1	-0.756	-0.844	13.224	0.905	0.905	0.000	0.000	0.000	0.000
93	A	115	ASP	-1	-0.868	-0.952	13.060	0.925	0.925	0.000	0.000	0.000	0.000
94	A	116	GLN	0	-0.039	-0.030	12.595	0.087	0.087	0.000	0.000	0.000	0.000
95	A	117	HIS	0	-0.072	-0.051	8.669	0.171	0.171	0.000	0.000	0.000	0.000
96	A	118	ILE	0	-0.006	-0.004	8.243	0.623	0.623	0.000	0.000	0.000	0.000
97	A	119	ASP	-1	-0.824	-0.902	8.845	1.520	1.520	0.000	0.000	0.000	0.000
98	A	120	LEU	0	-0.043	-0.019	5.636	0.164	0.164	0.000	0.000	0.000	0.000
99	A	121	LEU	0	-0.012	0.002	3.180	0.507	1.167	0.778	-0.273	-1.165	0.000
100	A	122	LYS	1	0.823	0.907	4.848	-1.216	-1.133	-0.001	-0.005	-0.076	0.000
101	A	123	GLU	-1	-0.834	-0.889	6.814	0.735	0.735	0.000	0.000	0.000	0.000
102	A	124	ALA	0	-0.014	-0.016	2.446	-0.880	-1.207	3.625	-1.008	-2.290	-0.002
103	A	125	THR	0	-0.057	-0.034	2.442	1.548	3.673	2.545	-1.325	-3.346	-0.006
104	A	126	ASP	-1	-0.815	-0.875	3.546	-1.140	-0.970	0.023	0.019	-0.212	0.000
105	A	127	GLU	-1	-0.892	-0.953	6.713	-0.381	-0.381	0.000	0.000	0.000	0.000
106	A	128	LYS	1	0.772	0.853	7.465	-0.409	-0.409	0.000	0.000	0.000	0.000
107	A	129	TYR	0	-0.064	-0.031	8.844	-0.089	-0.089	0.000	0.000	0.000	0.000
108	A	130	VAL	0	-0.019	-0.003	4.699	-0.231	-0.135	-0.001	-0.002	-0.094	0.000
109	A	131	THR	0	-0.014	0.008	8.017	-0.406	-0.406	0.000	0.000	0.000	0.000
110	A	132	VAL	0	0.000	0.015	9.376	0.054	0.054	0.000	0.000	0.000	0.000
111	A	133	TYR	0	-0.019	-0.015	12.052	-0.053	-0.053	0.000	0.000	0.000	0.000
112	A	134	THR	0	-0.016	-0.001	15.809	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	135	ALA	0	-0.011	-0.012	18.422	0.026	0.026	0.000	0.000	0.000	0.000
114	A	136	VAL	0	0.005	-0.001	21.467	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	137	ALA	0	-0.009	0.019	24.870	0.013	0.013	0.000	0.000	0.000	0.000
116	A	138	MET	0	-0.037	-0.033	27.559	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	139	ASP	-1	-0.835	-0.924	30.849	-0.061	-0.061	0.000	0.000	0.000	0.000
118	A	140	GLU	-1	-0.847	-0.922	34.613	-0.078	-0.078	0.000	0.000	0.000	0.000
119	A	141	ASP	-1	-1.000	-1.028	36.880	-0.075	-0.075	0.000	0.000	0.000	0.000
120	A	142	GLU	-1	-0.820	-0.878	31.795	-0.094	-0.094	0.000	0.000	0.000	0.000
121	A	143	ALA	0	0.022	0.022	28.998	0.004	0.004	0.000	0.000	0.000	0.000
122	A	144	GLN	0	0.014	0.009	26.303	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	145	ILE	0	-0.009	-0.002	21.146	0.003	0.003	0.000	0.000	0.000	0.000
124	A	146	PHE	0	-0.012	-0.015	20.302	0.001	0.001	0.000	0.000	0.000	0.000
125	A	147	LEU	0	-0.006	0.018	14.709	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	148	ILE	0	-0.027	-0.030	15.342	0.027	0.027	0.000	0.000	0.000	0.000
127	A	149	HIS	1	0.836	0.897	10.552	0.532	0.532	0.000	0.000	0.000	0.000
128	A	150	PRO	0	0.088	0.055	8.540	0.052	0.052	0.000	0.000	0.000	0.000
129	A	151	TYR	0	-0.039	-0.042	8.573	0.174	0.174	0.000	0.000	0.000	0.000
130	A	152	GLY	0	0.020	0.001	12.468	0.033	0.033	0.000	0.000	0.000	0.000
131	A	153	ILE	0	-0.038	-0.002	15.278	-0.053	-0.053	0.000	0.000	0.000	0.000
132	A	154	GLN	0	0.092	0.073	15.385	-0.037	-0.037	0.000	0.000	0.000	0.000
133	A	155	GLN	0	-0.030	-0.012	18.306	-0.019	-0.019	0.000	0.000	0.000	0.000
134	A	156	VAL	0	-0.001	-0.005	18.495	-0.012	-0.012	0.000	0.000	0.000	0.000
135	A	157	GLY	0	0.020	0.008	21.333	-0.011	-0.011	0.000	0.000	0.000	0.000
136	A	158	THR	0	-0.060	-0.042	24.984	0.015	0.015	0.000	0.000	0.000	0.000
137	A	159	VAL	0	-0.037	-0.004	28.330	0.000	0.000	0.000	0.000	0.000	0.000
138	A	160	TYR	0	0.012	-0.002	30.793	0.005	0.005	0.000	0.000	0.000	0.000
139	A	161	SER	0	-0.021	-0.009	34.428	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	162	GLY	0	-0.019	-0.019	36.840	0.000	0.000	0.000	0.000	0.000	0.000
141	A	163	ARG	1	0.842	0.901	39.483	0.081	0.081	0.000	0.000	0.000	0.000
142	A	164	SER	0	0.011	0.011	41.732	0.002	0.002	0.000	0.000	0.000	0.000
143	A	165	GLY	0	-0.013	-0.013	43.196	0.003	0.003	0.000	0.000	0.000	0.000
144	A	166	LYS	1	0.890	0.950	39.628	0.095	0.095	0.000	0.000	0.000	0.000
145	A	167	TYR	0	0.036	0.021	45.385	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	168	ALA	0	-0.023	-0.004	47.432	0.002	0.002	0.000	0.000	0.000	0.000
147	A	169	GLU	-1	-0.866	-0.920	48.614	-0.064	-0.064	0.000	0.000	0.000	0.000
148	A	170	GLY	0	-0.043	-0.030	49.623	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	171	ASN	0	-0.060	-0.040	47.248	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	172	TYR	0	-0.017	-0.003	38.512	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	173	SER	0	0.026	0.008	41.685	0.001	0.001	0.000	0.000	0.000	0.000
152	A	174	GLU	-1	-0.733	-0.840	37.313	-0.090	-0.090	0.000	0.000	0.000	0.000
153	A	175	ALA	0	0.040	0.030	36.940	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	176	SER	0	0.004	0.003	35.887	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	177	TYR	0	-0.013	-0.012	33.062	-0.008	-0.008	0.000	0.000	0.000	0.000
156	A	178	PHE	0	0.025	-0.013	32.545	-0.008	-0.008	0.000	0.000	0.000	0.000
157	A	179	ASP	-1	-0.842	-0.898	31.333	-0.166	-0.166	0.000	0.000	0.000	0.000
158	A	180	GLN	0	-0.054	-0.026	31.042	-0.019	-0.019	0.000	0.000	0.000	0.000
159	A	181	ILE	0	-0.018	-0.004	27.295	-0.014	-0.014	0.000	0.000	0.000	0.000
160	A	182	VAL	0	0.035	0.008	26.850	-0.017	-0.017	0.000	0.000	0.000	0.000
161	A	183	ASN	0	0.019	0.013	26.173	-0.035	-0.035	0.000	0.000	0.000	0.000
162	A	184	ALA	0	-0.034	-0.007	25.401	-0.023	-0.023	0.000	0.000	0.000	0.000
163	A	185	LEU	0	0.015	0.002	22.004	-0.019	-0.019	0.000	0.000	0.000	0.000
164	A	186	LYS	1	0.841	0.924	21.434	0.244	0.244	0.000	0.000	0.000	0.000
165	A	187	ASN	0	-0.061	-0.027	19.707	0.002	0.002	0.000	0.000	0.000	0.000
166	A	188	TYR	0	0.008	0.010	16.560	-0.062	-0.062	0.000	0.000	0.000	0.000
167	A	189	SER	0	0.000	-0.006	14.656	0.017	0.017	0.000	0.000	0.000	0.000
168	A	190	ASN	0	0.023	0.026	13.303	0.000	0.000	0.000	0.000	0.000	0.000
169	A	191	SER	0	0.034	0.021	15.784	0.025	0.025	0.000	0.000	0.000	0.000
170	A	192	ILE	0	0.030	0.013	18.193	0.007	0.007	0.000	0.000	0.000	0.000
171	A	193	ILE	0	0.039	0.011	19.485	0.022	0.022	0.000	0.000	0.000	0.000
172	A	194	ILE	0	-0.071	-0.022	22.824	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	195	LEU	0	0.041	0.004	24.293	0.014	0.014	0.000	0.000	0.000	0.000
174	A	196	GLY	0	0.062	0.034	27.986	-0.008	-0.008	0.000	0.000	0.000	0.000
175	A	197	PRO	0	0.020	0.020	31.355	0.006	0.006	0.000	0.000	0.000	0.000
176	A	198	GLY	0	0.024	0.008	34.984	0.002	0.002	0.000	0.000	0.000	0.000
177	A	199	PHE	0	-0.031	-0.008	35.761	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	200	ALA	0	0.022	0.014	34.690	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	201	ARG	1	0.870	0.944	30.684	0.065	0.065	0.000	0.000	0.000	0.000
180	A	202	ASP	-1	-0.795	-0.890	31.728	-0.083	-0.083	0.000	0.000	0.000	0.000
181	A	203	ARG	1	0.646	0.773	33.890	0.074	0.074	0.000	0.000	0.000	0.000
182	A	204	PHE	0	0.049	0.026	27.229	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	205	ALA	0	0.063	0.030	29.613	-0.010	-0.010	0.000	0.000	0.000	0.000
184	A	206	ARG	1	0.921	0.950	30.594	0.082	0.082	0.000	0.000	0.000	0.000
185	A	207	TYR	0	-0.081	-0.065	31.969	0.003	0.003	0.000	0.000	0.000	0.000
186	A	208	CYS	0	-0.018	-0.018	27.789	-0.009	-0.009	0.000	0.000	0.000	0.000
187	A	209	ALA	0	0.046	0.035	29.283	-0.009	-0.009	0.000	0.000	0.000	0.000
188	A	210	GLN	0	-0.063	-0.034	30.704	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	211	ARG	1	0.856	0.945	29.732	0.147	0.147	0.000	0.000	0.000	0.000
190	A	212	GLY	0	-0.010	0.017	28.170	-0.016	-0.016	0.000	0.000	0.000	0.000
191	A	213	VAL	0	-0.018	-0.025	23.774	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	214	ASN	0	0.019	0.012	24.403	0.027	0.027	0.000	0.000	0.000	0.000
193	A	215	VAL	0	-0.059	-0.029	23.254	-0.020	-0.020	0.000	0.000	0.000	0.000
194	A	216	ILE	0	-0.025	-0.015	20.107	0.010	0.010	0.000	0.000	0.000	0.000
195	A	217	GLY	0	-0.146	-0.078	23.544	0.018	0.018	0.000	0.000	0.000	0.000
196	A	218	SER	0	0.079	0.029	25.572	0.007	0.007	0.000	0.000	0.000	0.000
197	A	219	PHE	0	0.045	0.031	24.622	0.009	0.009	0.000	0.000	0.000	0.000
198	A	220	PRO	0	-0.046	-0.022	29.520	-0.006	-0.006	0.000	0.000	0.000	0.000
199	A	221	ALA	0	0.031	0.007	29.363	0.004	0.004	0.000	0.000	0.000	0.000
200	A	222	ASN	0	-0.033	-0.019	31.438	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	223	ARG	1	0.825	0.880	30.556	0.026	0.026	0.000	0.000	0.000	0.000
202	A	224	THR	0	0.054	0.025	30.179	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	225	ASP	-1	-0.744	-0.828	28.467	-0.051	-0.051	0.000	0.000	0.000	0.000
204	A	226	SER	0	0.080	0.009	23.758	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	227	GLY	0	-0.024	-0.003	25.135	0.007	0.007	0.000	0.000	0.000	0.000
206	A	228	ALA	0	-0.024	-0.007	27.283	0.011	0.011	0.000	0.000	0.000	0.000
207	A	229	VAL	0	0.036	0.018	20.723	0.004	0.004	0.000	0.000	0.000	0.000
208	A	230	TYR	0	-0.024	-0.043	20.047	0.011	0.011	0.000	0.000	0.000	0.000
209	A	231	GLU	-1	-0.868	-0.941	23.830	0.043	0.043	0.000	0.000	0.000	0.000
210	A	232	PHE	0	-0.023	0.000	21.088	0.006	0.006	0.000	0.000	0.000	0.000
211	A	233	ILE	0	-0.005	0.007	18.988	0.006	0.006	0.000	0.000	0.000	0.000
212	A	234	THR	0	0.015	0.003	22.511	0.019	0.019	0.000	0.000	0.000	0.000
213	A	235	SER	0	-0.079	-0.027	25.452	0.003	0.003	0.000	0.000	0.000	0.000
214	A	236	ALA	0	0.021	-0.004	25.788	0.006	0.006	0.000	0.000	0.000	0.000
215	A	237	ASP	-1	-0.866	-0.932	25.947	-0.015	-0.015	0.000	0.000	0.000	0.000
216	A	238	GLY	0	0.045	0.042	22.553	-0.007	-0.007	0.000	0.000	0.000	0.000
217	A	239	ALA	0	0.018	-0.009	21.288	0.009	0.009	0.000	0.000	0.000	0.000
218	A	240	LYS	1	0.764	0.860	21.322	0.021	0.021	0.000	0.000	0.000	0.000
219	A	241	LEU	0	-0.052	-0.012	18.311	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	242	LEU	0	0.034	0.024	16.293	-0.009	-0.009	0.000	0.000	0.000	0.000
221	A	243	SER	0	-0.021	-0.019	17.635	0.033	0.033	0.000	0.000	0.000	0.000
222	A	244	ASN	0	-0.036	-0.009	15.142	-0.009	-0.009	0.000	0.000	0.000	0.000
223	A	245	GLU	-1	-0.811	-0.899	12.671	0.144	0.144	0.000	0.000	0.000	0.000
224	A	246	ARG	1	0.841	0.892	10.998	-0.560	-0.560	0.000	0.000	0.000	0.000
225	A	247	ILE	0	0.002	0.010	13.968	-0.025	-0.025	0.000	0.000	0.000	0.000
226	A	248	ALA	0	0.021	0.005	16.129	-0.016	-0.016	0.000	0.000	0.000	0.000
227	A	249	ARG	1	0.797	0.874	12.136	-0.663	-0.663	0.000	0.000	0.000	0.000
228	A	250	ASP	-1	-0.785	-0.898	15.848	0.308	0.308	0.000	0.000	0.000	0.000
229	A	251	LYS	1	0.747	0.862	18.994	-0.081	-0.081	0.000	0.000	0.000	0.000
230	A	252	GLH	0	-0.062	-0.062	21.701	0.000	0.000	0.000	0.000	0.000	0.000
231	A	253	ILE	0	0.049	0.032	21.014	-0.013	-0.013	0.000	0.000	0.000	0.000
232	A	254	VAL	0	-0.018	-0.015	22.104	-0.013	-0.013	0.000	0.000	0.000	0.000
233	A	255	ASP	-1	-0.815	-0.898	24.759	0.069	0.069	0.000	0.000	0.000	0.000
234	A	256	GLU	-1	-0.888	-0.903	26.943	0.159	0.159	0.000	0.000	0.000	0.000
235	A	257	PHE	0	-0.022	-0.014	27.032	-0.008	-0.008	0.000	0.000	0.000	0.000
236	A	258	LEU	0	-0.016	-0.002	28.130	-0.010	-0.010	0.000	0.000	0.000	0.000
237	A	259	VAL	0	-0.050	-0.032	30.744	-0.010	-0.010	0.000	0.000	0.000	0.000
238	A	260	ALA	0	0.004	-0.001	31.771	-0.006	-0.006	0.000	0.000	0.000	0.000
239	A	261	VAL	0	-0.023	-0.019	31.878	-0.005	-0.005	0.000	0.000	0.000	0.000
240	A	262	LYS	1	0.921	0.980	34.500	-0.058	-0.058	0.000	0.000	0.000	0.000
241	A	263	LYS	1	0.764	0.879	36.632	-0.077	-0.077	0.000	0.000	0.000	0.000
242	A	264	ASP	-1	-0.870	-0.930	38.205	0.071	0.071	0.000	0.000	0.000	0.000
243	A	265	MET	0	-0.014	-0.007	35.526	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	266	GLY	0	0.016	0.022	32.753	0.010	0.010	0.000	0.000	0.000	0.000
245	A	267	VAL	0	-0.058	-0.022	30.863	-0.007	-0.007	0.000	0.000	0.000	0.000
246	A	268	TYR	0	0.039	0.017	29.739	0.007	0.007	0.000	0.000	0.000	0.000
247	A	269	GLY	0	0.047	0.039	29.136	-0.007	-0.007	0.000	0.000	0.000	0.000
248	A	270	ARG	1	0.746	0.861	27.020	-0.173	-0.173	0.000	0.000	0.000	0.000
249	A	271	ASP	-1	-0.833	-0.907	29.100	0.143	0.143	0.000	0.000	0.000	0.000
250	A	272	GLN	0	0.024	0.005	32.587	0.010	0.010	0.000	0.000	0.000	0.000
251	A	273	THR	0	0.017	-0.003	27.523	0.000	0.000	0.000	0.000	0.000	0.000
252	A	274	GLU	-1	-0.753	-0.867	28.980	0.213	0.213	0.000	0.000	0.000	0.000
253	A	275	SER	0	-0.072	-0.032	30.310	0.003	0.003	0.000	0.000	0.000	0.000
254	A	276	ALA	0	0.045	0.006	32.799	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	277	LEU	0	-0.043	-0.015	26.654	0.001	0.001	0.000	0.000	0.000	0.000
256	A	278	GLN	0	0.024	-0.004	31.117	0.010	0.010	0.000	0.000	0.000	0.000
257	A	279	MET	0	-0.082	-0.017	33.163	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	280	GLY	0	0.075	0.014	33.114	-0.006	-0.006	0.000	0.000	0.000	0.000
259	A	281	ALA	0	-0.019	-0.009	34.186	-0.006	-0.006	0.000	0.000	0.000	0.000
260	A	282	LEU	0	-0.036	0.003	29.013	-0.007	-0.007	0.000	0.000	0.000	0.000
261	A	283	SER	0	-0.002	-0.013	30.041	0.006	0.006	0.000	0.000	0.000	0.000
262	A	284	ASP	-1	-0.778	-0.819	25.982	0.235	0.235	0.000	0.000	0.000	0.000
263	A	285	LEU	0	0.023	0.008	22.986	-0.019	-0.019	0.000	0.000	0.000	0.000
264	A	286	ILE	0	-0.016	-0.016	21.838	0.027	0.027	0.000	0.000	0.000	0.000
265	A	287	ILE	0	0.034	0.015	19.229	-0.023	-0.023	0.000	0.000	0.000	0.000
266	A	288	THR	0	-0.009	-0.005	18.713	0.023	0.023	0.000	0.000	0.000	0.000
267	A	289	ASP	-1	-0.781	-0.850	12.753	0.357	0.357	0.000	0.000	0.000	0.000
268	A	290	GLU	-1	-0.880	-0.932	15.300	0.168	0.168	0.000	0.000	0.000	0.000
269	A	291	MET	0	0.007	0.019	17.319	0.012	0.012	0.000	0.000	0.000	0.000
270	A	292	PHE	0	0.045	0.032	12.346	-0.012	-0.012	0.000	0.000	0.000	0.000
271	A	293	ARG	1	0.771	0.883	11.374	-0.394	-0.394	0.000	0.000	0.000	0.000
272	A	294	THR	0	-0.016	-0.015	16.414	-0.016	-0.016	0.000	0.000	0.000	0.000
273	A	295	GLU	-1	-0.955	-0.976	20.200	0.288	0.288	0.000	0.000	0.000	0.000
274	A	296	ASP	-1	-0.764	-0.892	22.455	0.238	0.238	0.000	0.000	0.000	0.000
275	A	297	GLY	0	0.036	0.027	20.533	0.001	0.001	0.000	0.000	0.000	0.000
276	A	298	ARG	1	0.903	0.938	16.922	-0.453	-0.453	0.000	0.000	0.000	0.000
277	A	299	ARG	1	0.843	0.931	20.519	-0.226	-0.226	0.000	0.000	0.000	0.000
278	A	300	SER	0	-0.026	-0.035	23.306	-0.005	-0.005	0.000	0.000	0.000	0.000
279	A	301	LEU	0	0.042	0.016	17.859	-0.010	-0.010	0.000	0.000	0.000	0.000
280	A	302	SER	0	0.009	0.009	22.327	-0.008	-0.008	0.000	0.000	0.000	0.000
281	A	303	ILE	0	-0.011	-0.005	24.163	-0.017	-0.017	0.000	0.000	0.000	0.000
282	A	304	ALA	0	0.018	0.001	24.360	-0.017	-0.017	0.000	0.000	0.000	0.000
283	A	305	GLN	0	0.020	0.021	23.385	-0.011	-0.011	0.000	0.000	0.000	0.000
284	A	306	THR	0	-0.099	-0.048	25.882	-0.016	-0.016	0.000	0.000	0.000	0.000
285	A	307	VAL	0	-0.037	-0.008	29.281	-0.015	-0.015	0.000	0.000	0.000	0.000
286	A	308	GLY	0	0.026	0.032	29.044	-0.016	-0.016	0.000	0.000	0.000	0.000
287	A	309	THR	0	-0.120	-0.069	26.357	-0.015	-0.015	0.000	0.000	0.000	0.000
288	A	310	ARG	1	0.845	0.890	24.208	-0.200	-0.200	0.000	0.000	0.000	0.000
289	A	311	ILE	0	0.043	0.024	18.908	-0.023	-0.023	0.000	0.000	0.000	0.000
290	A	312	HIS	0	-0.015	-0.016	19.159	0.035	0.035	0.000	0.000	0.000	0.000
291	A	313	ILE	0	-0.001	0.011	14.682	-0.029	-0.029	0.000	0.000	0.000	0.000
292	A	314	VAL	0	0.046	0.054	15.816	0.028	0.028	0.000	0.000	0.000	0.000
293	A	315	SER	0	0.033	-0.020	13.369	-0.024	-0.024	0.000	0.000	0.000	0.000
294	A	316	VAL	0	-0.053	-0.036	15.411	-0.034	-0.034	0.000	0.000	0.000	0.000
295	A	317	SER	0	-0.007	-0.008	13.259	-0.051	-0.051	0.000	0.000	0.000	0.000
296	A	318	ASN	0	-0.018	-0.019	15.403	-0.044	-0.044	0.000	0.000	0.000	0.000
297	A	319	ASP	-1	-0.846	-0.916	18.003	0.008	0.008	0.000	0.000	0.000	0.000
298	A	320	PRO	0	0.007	0.010	20.020	0.006	0.006	0.000	0.000	0.000	0.000
299	A	321	GLY	0	0.095	0.018	19.074	0.013	0.013	0.000	0.000	0.000	0.000
300	A	322	GLN	0	-0.079	-0.043	19.658	0.010	0.010	0.000	0.000	0.000	0.000
301	A	323	ILE	0	-0.010	0.008	22.427	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	324	VAL	0	0.039	0.015	22.218	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	325	LYS	1	0.808	0.892	20.854	-0.103	-0.103	0.000	0.000	0.000	0.000
304	A	326	LYS	1	0.922	0.959	23.470	-0.057	-0.057	0.000	0.000	0.000	0.000
305	A	327	PHE	0	-0.054	-0.023	26.901	-0.006	-0.006	0.000	0.000	0.000	0.000
306	A	328	GLY	0	-0.024	-0.015	26.840	0.003	0.003	0.000	0.000	0.000	0.000
307	A	329	GLY	0	-0.020	-0.007	23.054	0.008	0.008	0.000	0.000	0.000	0.000
308	A	330	PHE	0	-0.023	-0.015	22.924	0.025	0.025	0.000	0.000	0.000	0.000
309	A	331	ALA	0	0.024	0.002	25.518	-0.021	-0.021	0.000	0.000	0.000	0.000
310	A	332	GLY	0	0.010	0.002	26.432	0.021	0.021	0.000	0.000	0.000	0.000
311	A	333	ILE	0	0.009	0.013	28.025	-0.018	-0.018	0.000	0.000	0.000	0.000
312	A	334	LEU	0	-0.016	-0.024	30.844	0.009	0.009	0.000	0.000	0.000	0.000
313	A	335	ARG	1	0.797	0.908	31.119	-0.188	-0.188	0.000	0.000	0.000	0.000
314	A	336	TYR	0	-0.026	-0.009	35.807	-0.004	-0.004	0.000	0.000	0.000	0.000
315	A	337	ARG	1	0.932	0.963	37.563	-0.109	-0.109	0.000	0.000	0.000	0.000
316	A	338	VAL	0	-0.020	-0.003	34.919	-0.005	-0.005	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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