FMO DATABASE

FMODB ID: MN5ZZ

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	OptH
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	-4552704.23185
FMO2-HF: Nuclear repulsion	4428020.57819
FMO2-HF: Total energy	-124683.65366
FMO2-MP2: Total energy	-125051.889452

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.
-27.107	-16.469	34.564	-16.041	-29.157	-0.09

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 : -0.002 / q_NPA : 0.035

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	0.023	0.000	3.150	-2.029	2.641	0.089	-2.456	-2.303	0.010
4	A	4	LEU	0	-0.118	-0.054	5.036	-0.468	-0.411	-0.001	-0.002	-0.053	0.000
5	A	5	GLU	-1	-0.943	-0.976	8.061	0.281	0.281	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.909	-0.967	9.483	1.155	1.155	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.861	-0.926	11.722	0.302	0.302	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.023	0.004	14.532	0.029	0.029	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.899	0.966	16.418	-0.307	-0.307	0.000	0.000	0.000	0.000
10	A	10	ASN	0	-0.108	-0.063	17.036	-0.053	-0.053	0.000	0.000	0.000	0.000
11	A	11	SER	0	0.027	0.029	14.416	0.040	0.040	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.011	-0.008	11.647	0.076	0.076	0.000	0.000	0.000	0.000
13	A	13	TYR	0	0.053	0.044	7.146	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.854	0.919	7.845	-0.409	-0.409	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.033	0.009	2.077	-0.568	-3.041	7.724	-1.087	-4.163	0.006
16	A	16	ARG	1	0.829	0.909	3.455	-0.302	0.211	0.008	-0.111	-0.411	0.000
17	A	17	ILE	0	-0.032	-0.007	2.720	-3.327	-1.164	0.848	-1.203	-1.808	-0.010
18	A	18	GLU	-1	-0.861	-0.930	2.068	-15.381	-14.592	4.339	-2.381	-2.746	-0.028
19	A	19	SER	0	-0.003	-0.001	4.349	-1.311	-1.128	-0.001	-0.052	-0.129	0.000
20	A	20	LEU	0	0.059	0.015	6.271	0.174	0.174	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.741	-0.852	7.186	0.068	0.068	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.730	-0.868	2.383	9.784	10.143	8.552	-3.310	-5.601	-0.037
23	A	23	LEU	0	-0.055	-0.026	3.373	-1.478	-0.769	0.081	-0.316	-0.473	-0.002
24	A	24	TRP	0	0.001	0.017	5.999	0.065	0.065	0.000	0.000	0.000	0.000
25	A	25	TYR	0	-0.009	-0.058	2.759	-0.611	-0.010	0.264	-0.143	-0.722	0.000
26	A	26	LEU	0	0.003	0.006	3.058	-0.456	0.345	0.078	-0.178	-0.702	0.000
27	A	27	ARG	1	0.871	0.908	3.730	-0.295	-0.232	0.008	0.025	-0.096	0.000
28	A	28	ASN	0	-0.106	-0.055	6.650	-0.045	-0.045	0.000	0.000	0.000	0.000
29	A	29	ILE	0	0.025	0.038	2.390	-0.563	-0.140	0.616	-0.140	-0.899	-0.001
30	A	30	LEU	0	-0.012	-0.002	6.429	-0.103	-0.103	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.036	-0.051	8.596	-0.119	-0.119	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-1.010	-1.016	12.331	0.460	0.460	0.000	0.000	0.000	0.000
33	A	33	GLY	0	-0.043	-0.020	15.931	-0.022	-0.022	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.733	-0.846	11.040	0.933	0.933	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.949	-0.995	13.457	0.441	0.441	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.007	0.006	9.910	0.122	0.122	0.000	0.000	0.000	0.000
37	A	37	SER	0	-0.045	-0.022	11.729	-0.188	-0.188	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.052	0.028	11.915	0.105	0.105	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.030	-0.020	13.514	-0.049	-0.049	0.000	0.000	0.000	0.000
40	A	40	THR	0	0.036	0.023	15.716	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	41	PHE	0	0.048	0.008	16.958	-0.017	-0.017	0.000	0.000	0.000	0.000
42	A	55	GLU	-1	-0.980	-1.009	24.164	0.055	0.055	0.000	0.000	0.000	0.000
43	A	56	ARG	1	0.873	0.939	17.783	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	57	GLU	-1	-0.856	-0.906	20.328	0.143	0.143	0.000	0.000	0.000	0.000
45	A	58	ARG	1	0.906	0.958	17.870	-0.236	-0.236	0.000	0.000	0.000	0.000
46	A	59	ILE	0	-0.013	-0.004	17.006	-0.023	-0.023	0.000	0.000	0.000	0.000
47	A	60	PRO	0	0.017	0.000	16.087	0.046	0.046	0.000	0.000	0.000	0.000
48	A	61	ILE	0	0.030	-0.007	15.195	-0.078	-0.078	0.000	0.000	0.000	0.000
49	A	62	THR	0	0.045	0.059	15.482	0.047	0.047	0.000	0.000	0.000	0.000
50	A	63	ILE	0	-0.046	-0.028	10.856	-0.066	-0.066	0.000	0.000	0.000	0.000
51	A	64	ARG	1	0.883	0.942	15.324	-0.344	-0.344	0.000	0.000	0.000	0.000
52	A	65	LEU	0	-0.013	-0.025	16.333	-0.023	-0.023	0.000	0.000	0.000	0.000
53	A	66	LYS	1	0.876	0.984	10.360	-0.705	-0.705	0.000	0.000	0.000	0.000
54	A	67	VAL	0	-0.041	-0.014	13.651	-0.032	-0.032	0.000	0.000	0.000	0.000
55	A	68	GLU	-1	-0.877	-0.955	10.418	0.323	0.323	0.000	0.000	0.000	0.000
56	A	69	LYS	1	0.837	0.933	13.364	-0.213	-0.213	0.000	0.000	0.000	0.000
57	A	70	ILE	0	0.065	0.033	12.671	0.007	0.007	0.000	0.000	0.000	0.000
58	A	71	GLU	-1	-0.865	-0.960	12.308	0.045	0.045	0.000	0.000	0.000	0.000
59	A	72	PHE	0	-0.080	-0.024	13.062	-0.029	-0.029	0.000	0.000	0.000	0.000
60	A	73	GLN	0	-0.021	-0.015	11.951	-0.010	-0.010	0.000	0.000	0.000	0.000
61	A	74	ASP	-1	-0.875	-0.949	11.635	0.123	0.123	0.000	0.000	0.000	0.000
62	A	75	PHE	0	-0.028	-0.004	8.988	0.032	0.032	0.000	0.000	0.000	0.000
63	A	76	ASP	-1	-0.815	-0.882	10.951	0.280	0.280	0.000	0.000	0.000	0.000
64	A	77	ASN	0	-0.021	-0.002	9.524	0.038	0.038	0.000	0.000	0.000	0.000
65	A	78	ARG	1	1.009	0.995	13.489	-0.314	-0.314	0.000	0.000	0.000	0.000
66	A	79	LEU	0	-0.093	-0.046	15.508	0.031	0.031	0.000	0.000	0.000	0.000
67	A	80	ARG	1	0.955	0.979	18.483	-0.327	-0.327	0.000	0.000	0.000	0.000
68	A	81	ILE	0	0.015	0.030	20.186	0.023	0.023	0.000	0.000	0.000	0.000
69	A	82	LEU	0	0.008	0.007	19.027	-0.029	-0.029	0.000	0.000	0.000	0.000
70	A	83	GLY	0	-0.056	-0.016	20.832	-0.036	-0.036	0.000	0.000	0.000	0.000
71	A	93	LYS	1	0.990	0.988	25.041	-0.208	-0.208	0.000	0.000	0.000	0.000
72	A	94	GLY	0	-0.015	-0.003	24.828	-0.018	-0.018	0.000	0.000	0.000	0.000
73	A	95	LYS	1	0.933	0.963	25.881	-0.161	-0.161	0.000	0.000	0.000	0.000
74	A	96	HIS	0	0.008	-0.025	22.584	0.026	0.026	0.000	0.000	0.000	0.000
75	A	97	GLN	0	0.027	-0.008	19.831	-0.018	-0.018	0.000	0.000	0.000	0.000
76	A	98	SER	0	-0.048	-0.037	17.175	0.008	0.008	0.000	0.000	0.000	0.000
77	A	99	ILE	0	0.013	0.023	11.739	-0.018	-0.018	0.000	0.000	0.000	0.000
78	A	100	THR	0	0.027	-0.002	13.083	0.020	0.020	0.000	0.000	0.000	0.000
79	A	101	VAL	0	-0.079	-0.035	6.373	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	102	THR	0	0.062	0.018	9.569	-0.013	-0.013	0.000	0.000	0.000	0.000
81	A	103	VAL	0	0.021	0.008	7.607	0.035	0.035	0.000	0.000	0.000	0.000
82	A	104	ASP	-1	-0.883	-0.955	7.200	-0.515	-0.515	0.000	0.000	0.000	0.000
83	A	105	SER	0	-0.065	-0.011	8.066	0.041	0.041	0.000	0.000	0.000	0.000
84	A	106	GLU	-1	-0.866	-0.953	7.002	0.015	0.015	0.000	0.000	0.000	0.000
85	A	107	ILE	0	-0.053	-0.031	6.529	-0.140	-0.140	0.000	0.000	0.000	0.000
86	A	108	SER	0	-0.029	0.007	7.935	0.372	0.372	0.000	0.000	0.000	0.000
87	A	109	ILE	0	0.015	-0.005	5.194	-0.242	-0.242	0.000	0.000	0.000	0.000
88	A	110	THR	0	0.014	-0.004	9.474	0.078	0.078	0.000	0.000	0.000	0.000
89	A	111	LYS	1	0.835	0.922	9.443	-1.197	-1.197	0.000	0.000	0.000	0.000
90	A	112	GLU	-1	-0.938	-0.956	13.500	0.559	0.559	0.000	0.000	0.000	0.000
91	A	113	TRP	0	-0.038	-0.042	6.546	0.202	0.202	0.000	0.000	0.000	0.000
92	A	114	ASP	-1	-0.750	-0.850	12.853	0.714	0.714	0.000	0.000	0.000	0.000
93	A	115	ASP	-1	-0.884	-0.960	12.784	0.617	0.617	0.000	0.000	0.000	0.000
94	A	116	GLN	0	-0.026	-0.011	12.684	0.030	0.030	0.000	0.000	0.000	0.000
95	A	117	HIS	0	-0.068	-0.053	8.396	0.133	0.133	0.000	0.000	0.000	0.000
96	A	118	ILE	0	-0.021	-0.007	8.045	0.493	0.493	0.000	0.000	0.000	0.000
97	A	119	ASP	-1	-0.903	-0.951	8.780	0.765	0.765	0.000	0.000	0.000	0.000
98	A	120	LEU	0	-0.056	-0.027	5.778	-0.055	-0.055	0.000	0.000	0.000	0.000
99	A	121	LEU	0	-0.005	0.004	2.948	0.224	0.347	1.810	-0.377	-1.556	0.001
100	A	122	LYS	1	0.892	0.954	4.795	-1.131	-1.030	-0.001	-0.007	-0.093	0.000
101	A	123	GLU	-1	-0.841	-0.893	6.796	-0.453	-0.453	0.000	0.000	0.000	0.000
102	A	124	ALA	0	-0.008	-0.012	2.337	-1.183	-1.129	3.214	-1.075	-2.193	-0.001
103	A	125	THR	0	-0.060	-0.042	1.968	-9.445	-8.217	6.907	-3.277	-4.858	-0.028
104	A	126	ASP	-1	-0.874	-0.918	3.518	-1.105	-0.924	0.030	0.051	-0.262	0.000
105	A	127	GLU	-1	-0.897	-0.956	6.323	-1.438	-1.438	0.000	0.000	0.000	0.000
106	A	128	LYS	1	0.827	0.901	7.068	1.187	1.187	0.000	0.000	0.000	0.000
107	A	129	TYR	0	-0.064	-0.034	8.209	0.333	0.333	0.000	0.000	0.000	0.000
108	A	130	VAL	0	-0.010	0.006	4.526	0.250	0.343	-0.001	-0.002	-0.089	0.000
109	A	131	THR	0	-0.005	0.012	7.450	0.072	0.072	0.000	0.000	0.000	0.000
110	A	132	VAL	0	-0.016	0.011	9.804	0.144	0.144	0.000	0.000	0.000	0.000
111	A	133	TYR	0	-0.017	-0.013	12.217	-0.031	-0.031	0.000	0.000	0.000	0.000
112	A	134	THR	0	-0.018	0.004	15.955	0.038	0.038	0.000	0.000	0.000	0.000
113	A	135	ALA	0	-0.005	-0.013	18.821	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	136	VAL	0	-0.001	-0.002	21.768	0.013	0.013	0.000	0.000	0.000	0.000
115	A	137	ALA	0	-0.012	0.015	25.274	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	138	MET	0	-0.044	-0.036	27.894	0.002	0.002	0.000	0.000	0.000	0.000
117	A	139	ASP	-1	-0.858	-0.916	31.249	-0.051	-0.051	0.000	0.000	0.000	0.000
118	A	140	GLU	-1	-0.888	-0.975	35.008	-0.067	-0.067	0.000	0.000	0.000	0.000
119	A	141	ASP	-1	-1.022	-1.047	37.373	-0.043	-0.043	0.000	0.000	0.000	0.000
120	A	142	GLU	-1	-0.858	-0.914	32.523	-0.036	-0.036	0.000	0.000	0.000	0.000
121	A	143	ALA	0	0.017	0.021	29.503	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	144	GLN	0	0.026	0.021	26.972	0.002	0.002	0.000	0.000	0.000	0.000
123	A	145	ILE	0	-0.011	0.005	21.780	-0.010	-0.010	0.000	0.000	0.000	0.000
124	A	146	PHE	0	-0.015	-0.020	20.759	0.018	0.018	0.000	0.000	0.000	0.000
125	A	147	LEU	0	-0.015	0.017	15.321	-0.025	-0.025	0.000	0.000	0.000	0.000
126	A	148	ILE	0	-0.021	-0.029	15.484	0.040	0.040	0.000	0.000	0.000	0.000
127	A	149	HIS	1	0.846	0.912	11.425	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	150	PRO	0	0.103	0.064	8.413	0.055	0.055	0.000	0.000	0.000	0.000
129	A	151	TYR	0	-0.037	-0.048	9.108	0.044	0.044	0.000	0.000	0.000	0.000
130	A	152	GLY	0	0.026	-0.004	12.709	0.036	0.036	0.000	0.000	0.000	0.000
131	A	153	ILE	0	-0.042	0.001	15.561	-0.030	-0.030	0.000	0.000	0.000	0.000
132	A	154	GLN	0	0.105	0.076	16.259	0.005	0.005	0.000	0.000	0.000	0.000
133	A	155	GLN	0	-0.034	-0.025	18.695	-0.028	-0.028	0.000	0.000	0.000	0.000
134	A	156	VAL	0	-0.018	-0.012	19.391	0.012	0.012	0.000	0.000	0.000	0.000
135	A	157	GLY	0	0.029	0.014	22.229	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	158	THR	0	-0.047	-0.037	25.871	0.004	0.004	0.000	0.000	0.000	0.000
137	A	159	VAL	0	-0.035	-0.005	28.943	0.003	0.003	0.000	0.000	0.000	0.000
138	A	160	TYR	0	0.064	0.029	31.528	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	161	SER	0	0.006	0.007	35.189	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	162	GLY	0	-0.053	-0.032	37.484	0.000	0.000	0.000	0.000	0.000	0.000
141	A	163	ARG	1	0.950	0.976	40.388	0.055	0.055	0.000	0.000	0.000	0.000
142	A	164	SER	0	-0.008	-0.001	42.375	0.001	0.001	0.000	0.000	0.000	0.000
143	A	165	GLY	0	0.007	-0.004	43.957	0.002	0.002	0.000	0.000	0.000	0.000
144	A	166	LYS	1	0.934	0.975	41.036	0.048	0.048	0.000	0.000	0.000	0.000
145	A	167	TYR	0	0.038	0.023	45.821	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	168	ALA	0	-0.028	-0.014	48.025	0.002	0.002	0.000	0.000	0.000	0.000
147	A	169	GLU	-1	-0.865	-0.912	49.206	-0.035	-0.035	0.000	0.000	0.000	0.000
148	A	170	GLY	0	-0.044	-0.031	50.094	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	171	ASN	0	-0.064	-0.045	47.815	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	172	TYR	0	-0.014	-0.004	39.571	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	173	SER	0	0.025	0.009	42.039	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	174	GLU	-1	-0.825	-0.914	37.679	-0.071	-0.071	0.000	0.000	0.000	0.000
153	A	175	ALA	0	0.045	0.029	37.280	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	176	SER	0	0.028	0.011	36.162	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	177	TYR	0	-0.026	0.002	33.795	0.000	0.000	0.000	0.000	0.000	0.000
156	A	178	PHE	0	0.028	-0.014	32.893	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	179	ASP	-1	-0.875	-0.941	31.636	-0.108	-0.108	0.000	0.000	0.000	0.000
158	A	180	GLN	0	-0.048	-0.016	31.371	-0.008	-0.008	0.000	0.000	0.000	0.000
159	A	181	ILE	0	-0.023	-0.007	27.749	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	182	VAL	0	0.033	0.007	27.229	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	183	ASN	0	-0.035	-0.016	26.433	-0.016	-0.016	0.000	0.000	0.000	0.000
162	A	184	ALA	0	-0.062	-0.033	25.914	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	185	LEU	0	0.034	0.010	22.176	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	186	LYS	1	0.909	0.976	21.702	0.102	0.102	0.000	0.000	0.000	0.000
165	A	187	ASN	0	-0.051	-0.034	20.181	-0.016	-0.016	0.000	0.000	0.000	0.000
166	A	188	TYR	0	0.011	0.022	16.914	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	189	SER	0	0.000	-0.004	14.492	0.013	0.013	0.000	0.000	0.000	0.000
168	A	190	ASN	0	0.005	0.014	13.736	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	191	SER	0	0.045	0.019	15.828	0.031	0.031	0.000	0.000	0.000	0.000
170	A	192	ILE	0	0.032	0.015	18.194	0.018	0.018	0.000	0.000	0.000	0.000
171	A	193	ILE	0	0.060	0.020	19.145	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	194	ILE	0	-0.083	-0.021	22.852	0.013	0.013	0.000	0.000	0.000	0.000
173	A	195	LEU	0	0.043	-0.002	24.815	0.002	0.002	0.000	0.000	0.000	0.000
174	A	196	GLY	0	0.063	0.036	28.082	0.002	0.002	0.000	0.000	0.000	0.000
175	A	197	PRO	0	0.014	0.016	31.503	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	198	GLY	0	0.030	0.010	35.087	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	199	PHE	0	-0.023	-0.004	35.838	0.001	0.001	0.000	0.000	0.000	0.000
178	A	200	ALA	0	0.029	0.014	34.982	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	201	ARG	1	0.931	0.977	31.037	0.091	0.091	0.000	0.000	0.000	0.000
180	A	202	ASP	-1	-0.839	-0.910	31.880	-0.110	-0.110	0.000	0.000	0.000	0.000
181	A	203	ARG	1	0.646	0.799	33.951	0.067	0.067	0.000	0.000	0.000	0.000
182	A	204	PHE	0	0.044	0.017	27.478	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	205	ALA	0	0.054	0.025	29.662	-0.007	-0.007	0.000	0.000	0.000	0.000
184	A	206	ARG	1	0.919	0.948	30.649	0.092	0.092	0.000	0.000	0.000	0.000
185	A	207	TYR	0	-0.063	-0.029	31.914	0.000	0.000	0.000	0.000	0.000	0.000
186	A	208	CYS	0	-0.016	-0.017	27.896	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	209	ALA	0	0.050	0.043	29.265	-0.008	-0.008	0.000	0.000	0.000	0.000
188	A	210	GLN	0	-0.088	-0.048	30.695	0.000	0.000	0.000	0.000	0.000	0.000
189	A	211	ARG	1	0.888	0.955	29.561	0.122	0.122	0.000	0.000	0.000	0.000
190	A	212	GLY	0	-0.010	0.017	28.147	-0.008	-0.008	0.000	0.000	0.000	0.000
191	A	213	VAL	0	-0.008	-0.016	24.049	-0.013	-0.013	0.000	0.000	0.000	0.000
192	A	214	ASN	0	0.029	0.013	24.404	0.027	0.027	0.000	0.000	0.000	0.000
193	A	215	VAL	0	-0.065	-0.031	23.252	-0.016	-0.016	0.000	0.000	0.000	0.000
194	A	216	ILE	0	-0.037	-0.022	19.881	0.003	0.003	0.000	0.000	0.000	0.000
195	A	217	GLY	0	-0.163	-0.098	23.442	0.015	0.015	0.000	0.000	0.000	0.000
196	A	218	SER	0	0.107	0.049	25.456	0.003	0.003	0.000	0.000	0.000	0.000
197	A	219	PHE	0	0.021	0.031	24.635	0.002	0.002	0.000	0.000	0.000	0.000
198	A	220	PRO	0	-0.059	-0.031	29.333	0.003	0.003	0.000	0.000	0.000	0.000
199	A	221	ALA	0	0.038	0.008	29.341	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	222	ASN	0	-0.014	-0.013	31.398	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	223	ARG	1	0.900	0.949	31.213	0.026	0.026	0.000	0.000	0.000	0.000
202	A	224	THR	0	0.062	0.030	30.502	-0.009	-0.009	0.000	0.000	0.000	0.000
203	A	225	ASP	-1	-0.820	-0.897	28.914	-0.027	-0.027	0.000	0.000	0.000	0.000
204	A	226	SER	0	0.065	0.001	24.208	-0.010	-0.010	0.000	0.000	0.000	0.000
205	A	227	GLY	0	-0.022	0.001	25.317	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	228	ALA	0	-0.016	-0.003	27.309	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	229	VAL	0	0.037	0.018	20.943	-0.009	-0.009	0.000	0.000	0.000	0.000
208	A	230	TYR	0	0.020	0.007	20.130	-0.008	-0.008	0.000	0.000	0.000	0.000
209	A	231	GLU	-1	-0.937	-0.973	23.793	-0.033	-0.033	0.000	0.000	0.000	0.000
210	A	232	PHE	0	-0.022	0.005	20.908	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	233	ILE	0	-0.020	0.000	18.772	-0.009	-0.009	0.000	0.000	0.000	0.000
212	A	234	THR	0	0.011	0.001	22.135	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	235	SER	0	-0.069	-0.027	24.946	0.001	0.001	0.000	0.000	0.000	0.000
214	A	236	ALA	0	0.005	-0.012	25.142	-0.009	-0.009	0.000	0.000	0.000	0.000
215	A	237	ASP	-1	-0.934	-0.981	25.178	-0.147	-0.147	0.000	0.000	0.000	0.000
216	A	238	GLY	0	0.047	0.037	22.053	-0.022	-0.022	0.000	0.000	0.000	0.000
217	A	239	ALA	0	0.009	-0.012	20.640	-0.021	-0.021	0.000	0.000	0.000	0.000
218	A	240	LYS	1	0.843	0.902	20.465	0.132	0.132	0.000	0.000	0.000	0.000
219	A	241	LEU	0	-0.053	-0.009	17.776	-0.023	-0.023	0.000	0.000	0.000	0.000
220	A	242	LEU	0	0.053	0.032	15.746	-0.045	-0.045	0.000	0.000	0.000	0.000
221	A	243	SER	0	-0.033	-0.012	16.896	0.034	0.034	0.000	0.000	0.000	0.000
222	A	244	ASN	0	-0.024	-0.014	14.320	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	245	GLU	-1	-0.836	-0.904	12.145	-0.365	-0.365	0.000	0.000	0.000	0.000
224	A	246	ARG	1	0.911	0.953	10.801	-0.256	-0.256	0.000	0.000	0.000	0.000
225	A	247	ILE	0	0.000	0.008	14.123	0.024	0.024	0.000	0.000	0.000	0.000
226	A	248	ALA	0	0.012	0.006	16.352	0.018	0.018	0.000	0.000	0.000	0.000
227	A	249	ARG	1	0.845	0.920	12.501	-0.044	-0.044	0.000	0.000	0.000	0.000
228	A	250	ASP	-1	-0.790	-0.920	16.107	0.170	0.170	0.000	0.000	0.000	0.000
229	A	251	LYS	1	0.832	0.910	19.068	0.011	0.011	0.000	0.000	0.000	0.000
230	A	252	GLH	0	-0.071	-0.049	21.845	0.010	0.010	0.000	0.000	0.000	0.000
231	A	253	ILE	0	0.055	0.035	21.225	0.003	0.003	0.000	0.000	0.000	0.000
232	A	254	VAL	0	-0.012	-0.013	22.207	0.004	0.004	0.000	0.000	0.000	0.000
233	A	255	ASP	-1	-0.827	-0.909	24.816	0.005	0.005	0.000	0.000	0.000	0.000
234	A	256	GLU	-1	-0.892	-0.920	27.004	0.032	0.032	0.000	0.000	0.000	0.000
235	A	257	PHE	0	-0.017	-0.011	27.310	0.001	0.001	0.000	0.000	0.000	0.000
236	A	258	LEU	0	-0.012	-0.003	28.354	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	259	VAL	0	-0.067	-0.037	30.828	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	260	ALA	0	-0.008	-0.012	31.770	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	261	VAL	0	-0.025	-0.015	31.954	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	262	LYS	1	0.920	0.976	34.702	-0.015	-0.015	0.000	0.000	0.000	0.000
241	A	263	LYS	1	0.833	0.908	36.728	-0.022	-0.022	0.000	0.000	0.000	0.000
242	A	264	ASP	-1	-0.914	-0.942	38.424	0.038	0.038	0.000	0.000	0.000	0.000
243	A	265	MET	0	-0.021	-0.013	35.700	0.000	0.000	0.000	0.000	0.000	0.000
244	A	266	GLY	0	0.004	0.018	33.040	0.004	0.004	0.000	0.000	0.000	0.000
245	A	267	VAL	0	-0.046	-0.010	30.926	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	268	TYR	0	0.029	0.007	30.144	0.004	0.004	0.000	0.000	0.000	0.000
247	A	269	GLY	0	0.040	0.035	29.526	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	270	ARG	1	0.847	0.912	27.246	-0.158	-0.158	0.000	0.000	0.000	0.000
249	A	271	ASP	-1	-0.903	-0.943	29.365	0.118	0.118	0.000	0.000	0.000	0.000
250	A	272	GLN	0	0.044	0.006	32.816	0.007	0.007	0.000	0.000	0.000	0.000
251	A	273	THR	0	0.035	0.010	27.773	-0.005	-0.005	0.000	0.000	0.000	0.000
252	A	274	GLU	-1	-0.821	-0.912	27.398	0.177	0.177	0.000	0.000	0.000	0.000
253	A	275	SER	0	-0.087	-0.041	30.489	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	276	ALA	0	0.042	0.006	33.057	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	277	LEU	0	-0.040	-0.019	27.078	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	278	GLN	0	0.006	-0.013	31.289	0.000	0.000	0.000	0.000	0.000	0.000
257	A	279	MET	0	-0.083	-0.017	33.253	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	280	GLY	0	0.055	0.015	33.249	-0.007	-0.007	0.000	0.000	0.000	0.000
259	A	281	ALA	0	-0.020	0.005	34.325	-0.008	-0.008	0.000	0.000	0.000	0.000
260	A	282	LEU	0	-0.022	0.011	29.111	-0.006	-0.006	0.000	0.000	0.000	0.000
261	A	283	SER	0	-0.015	-0.005	30.378	0.005	0.005	0.000	0.000	0.000	0.000
262	A	284	ASP	-1	-0.806	-0.891	26.204	0.087	0.087	0.000	0.000	0.000	0.000
263	A	285	LEU	0	0.023	0.006	23.283	-0.006	-0.006	0.000	0.000	0.000	0.000
264	A	286	ILE	0	-0.014	-0.010	21.957	0.013	0.013	0.000	0.000	0.000	0.000
265	A	287	ILE	0	0.023	0.004	19.142	-0.007	-0.007	0.000	0.000	0.000	0.000
266	A	288	THR	0	-0.015	-0.004	19.166	0.012	0.012	0.000	0.000	0.000	0.000
267	A	289	ASP	-1	-0.847	-0.924	13.302	0.388	0.388	0.000	0.000	0.000	0.000
268	A	290	GLU	-1	-0.919	-0.962	15.595	0.240	0.240	0.000	0.000	0.000	0.000
269	A	291	MET	0	0.016	0.014	17.643	0.020	0.020	0.000	0.000	0.000	0.000
270	A	292	PHE	0	0.052	0.036	12.516	-0.018	-0.018	0.000	0.000	0.000	0.000
271	A	293	ARG	1	0.832	0.934	11.862	-0.415	-0.415	0.000	0.000	0.000	0.000
272	A	294	THR	0	-0.041	-0.017	16.481	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	295	GLU	-1	-0.950	-0.987	20.251	0.260	0.260	0.000	0.000	0.000	0.000
274	A	296	ASP	-1	-0.785	-0.913	22.401	0.213	0.213	0.000	0.000	0.000	0.000
275	A	297	GLY	0	-0.003	0.013	20.633	-0.009	-0.009	0.000	0.000	0.000	0.000
276	A	298	ARG	1	0.962	0.980	17.060	-0.418	-0.418	0.000	0.000	0.000	0.000
277	A	299	ARG	1	0.954	0.996	20.485	-0.198	-0.198	0.000	0.000	0.000	0.000
278	A	300	SER	0	0.001	-0.012	23.643	-0.010	-0.010	0.000	0.000	0.000	0.000
279	A	301	LEU	0	0.046	0.020	18.067	-0.015	-0.015	0.000	0.000	0.000	0.000
280	A	302	SER	0	0.007	0.003	22.376	-0.009	-0.009	0.000	0.000	0.000	0.000
281	A	303	ILE	0	-0.042	-0.015	24.097	-0.018	-0.018	0.000	0.000	0.000	0.000
282	A	304	ALA	0	0.025	-0.003	24.417	-0.017	-0.017	0.000	0.000	0.000	0.000
283	A	305	GLN	0	0.027	0.022	23.427	0.000	0.000	0.000	0.000	0.000	0.000
284	A	306	THR	0	-0.104	-0.042	25.879	-0.015	-0.015	0.000	0.000	0.000	0.000
285	A	307	VAL	0	-0.028	-0.017	29.233	-0.014	-0.014	0.000	0.000	0.000	0.000
286	A	308	GLY	0	0.001	0.019	29.097	-0.013	-0.013	0.000	0.000	0.000	0.000
287	A	309	THR	0	-0.118	-0.083	26.611	-0.014	-0.014	0.000	0.000	0.000	0.000
288	A	310	ARG	1	0.877	0.945	24.380	-0.065	-0.065	0.000	0.000	0.000	0.000
289	A	311	ILE	0	0.047	0.026	19.199	-0.004	-0.004	0.000	0.000	0.000	0.000
290	A	312	HIS	0	-0.009	-0.001	19.400	0.002	0.002	0.000	0.000	0.000	0.000
291	A	313	ILE	0	-0.008	0.005	14.901	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	314	VAL	0	0.061	0.077	16.093	0.004	0.004	0.000	0.000	0.000	0.000
293	A	315	SER	0	0.045	-0.008	13.645	0.009	0.009	0.000	0.000	0.000	0.000
294	A	316	VAL	0	-0.055	-0.031	15.707	-0.032	-0.032	0.000	0.000	0.000	0.000
295	A	317	SER	0	-0.004	-0.006	13.729	-0.009	-0.009	0.000	0.000	0.000	0.000
296	A	318	ASN	0	-0.001	0.012	15.584	-0.029	-0.029	0.000	0.000	0.000	0.000
297	A	319	ASP	-1	-0.883	-0.961	18.163	0.048	0.048	0.000	0.000	0.000	0.000
298	A	320	PRO	0	-0.003	0.002	19.973	0.005	0.005	0.000	0.000	0.000	0.000
299	A	321	GLY	0	0.080	-0.016	19.276	0.010	0.010	0.000	0.000	0.000	0.000
300	A	322	GLN	0	-0.107	-0.056	20.003	0.007	0.007	0.000	0.000	0.000	0.000
301	A	323	ILE	0	-0.009	0.011	22.692	0.002	0.002	0.000	0.000	0.000	0.000
302	A	324	VAL	0	0.044	0.016	22.559	0.001	0.001	0.000	0.000	0.000	0.000
303	A	325	LYS	1	0.854	0.926	21.169	-0.157	-0.157	0.000	0.000	0.000	0.000
304	A	326	LYS	1	0.923	0.956	23.952	-0.083	-0.083	0.000	0.000	0.000	0.000
305	A	327	PHE	0	-0.053	-0.019	27.339	-0.004	-0.004	0.000	0.000	0.000	0.000
306	A	328	GLY	0	-0.023	-0.015	27.303	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	329	GLY	0	-0.021	-0.014	23.498	0.012	0.012	0.000	0.000	0.000	0.000
308	A	330	PHE	0	-0.010	-0.005	23.286	0.016	0.016	0.000	0.000	0.000	0.000
309	A	331	ALA	0	0.030	0.003	25.872	-0.013	-0.013	0.000	0.000	0.000	0.000
310	A	332	GLY	0	0.005	0.008	26.799	0.012	0.012	0.000	0.000	0.000	0.000
311	A	333	ILE	0	0.010	0.018	28.270	-0.009	-0.009	0.000	0.000	0.000	0.000
312	A	334	LEU	0	-0.005	-0.021	31.111	0.005	0.005	0.000	0.000	0.000	0.000
313	A	335	ARG	1	0.797	0.908	31.730	-0.098	-0.098	0.000	0.000	0.000	0.000
314	A	336	TYR	0	-0.023	-0.008	36.079	0.001	0.001	0.000	0.000	0.000	0.000
315	A	337	ARG	1	0.932	0.968	37.793	-0.058	-0.058	0.000	0.000	0.000	0.000
316	A	338	VAL	0	-0.021	-0.013	34.792	-0.004	-0.004	0.000	0.000	0.000	0.000

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