FMO DATABASE

FMODB ID: VR7L1

Calculation Name: 4I5T-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4I5T

Chain ID: A

ChEMBL ID:

UniProt ID: P22108

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	312
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4873089.997166
FMO2-HF: Nuclear repulsion	4746927.140525
FMO2-HF: Total energy	-126162.856641
FMO2-MP2: Total energy	-126525.474772

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.
-16.475	-9.653	2.273	-3.805	-5.291	-0.018

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 : -0.010 / q_NPA : -0.003

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	GLU	-1	-0.777	-0.854	3.083	-6.282	-3.135	0.101	-1.592	-1.657	0.002
4	A	4	GLU	-1	-0.792	-0.897	2.481	-10.704	-9.330	1.525	-1.142	-1.757	-0.017
5	A	5	ASN	0	-0.030	-0.034	5.754	0.664	0.664	0.000	0.000	0.000	0.000
6	A	6	LEU	0	0.063	0.041	8.314	0.428	0.428	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.889	0.925	10.098	1.122	1.122	0.000	0.000	0.000	0.000
8	A	8	GLN	0	-0.053	-0.029	12.953	0.157	0.157	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.836	0.905	8.621	2.468	2.468	0.000	0.000	0.000	0.000
10	A	10	ILE	0	-0.006	-0.006	13.260	0.156	0.156	0.000	0.000	0.000	0.000
11	A	11	HIS	0	-0.051	-0.031	15.792	0.166	0.166	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.839	-0.929	17.491	-0.701	-0.701	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.814	0.913	17.028	0.848	0.848	0.000	0.000	0.000	0.000
14	A	14	PHE	0	0.007	0.003	19.223	0.109	0.109	0.000	0.000	0.000	0.000
15	A	15	VAL	0	-0.032	-0.021	21.526	0.079	0.079	0.000	0.000	0.000	0.000
16	A	16	ALA	0	-0.040	-0.016	22.491	0.058	0.058	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.051	0.025	23.344	0.046	0.046	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.937	0.969	25.084	0.390	0.390	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.880	0.943	27.234	0.416	0.416	0.000	0.000	0.000	0.000
20	A	20	ASN	0	-0.005	-0.013	26.373	0.022	0.022	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.007	0.019	29.634	0.018	0.018	0.000	0.000	0.000	0.000
22	A	22	HIS	1	0.804	0.892	25.704	0.387	0.387	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.001	0.022	23.771	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.939	0.966	27.470	0.249	0.249	0.000	0.000	0.000	0.000
25	A	25	VAL	0	0.025	0.012	27.616	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.033	-0.010	30.000	0.028	0.028	0.000	0.000	0.000	0.000
27	A	27	HIS	0	-0.069	-0.037	31.957	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	28	ALA	0	-0.001	-0.013	32.480	0.009	0.009	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.873	-0.911	34.568	-0.219	-0.219	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.029	-0.018	32.529	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.868	0.950	34.755	0.142	0.142	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.864	0.928	32.620	0.179	0.179	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.020	0.002	36.126	0.007	0.007	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.894	0.936	37.034	0.099	0.099	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.731	-0.841	38.735	-0.086	-0.086	0.000	0.000	0.000	0.000
36	A	36	PRO	0	-0.016	0.002	40.632	0.002	0.002	0.000	0.000	0.000	0.000
37	A	37	GLN	0	-0.022	-0.016	43.712	0.007	0.007	0.000	0.000	0.000	0.000
38	A	38	THR	0	0.042	0.029	39.072	0.000	0.000	0.000	0.000	0.000	0.000
39	A	39	THR	0	-0.085	-0.049	38.889	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	40	THR	0	0.046	0.020	33.924	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	41	GLN	0	-0.027	-0.005	32.893	0.001	0.001	0.000	0.000	0.000	0.000
42	A	42	TYR	0	-0.013	-0.036	33.231	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	43	TRP	0	0.001	-0.014	30.370	0.004	0.004	0.000	0.000	0.000	0.000
44	A	44	VAL	0	0.004	0.007	32.626	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.006	-0.015	31.279	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	46	PHE	0	-0.008	-0.020	33.966	0.009	0.009	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.055	0.019	33.948	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	48	PRO	0	0.059	0.028	36.080	0.002	0.002	0.000	0.000	0.000	0.000
49	A	49	SER	0	-0.017	-0.003	36.014	0.004	0.004	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.007	-0.017	32.328	0.003	0.003	0.000	0.000	0.000	0.000
51	A	51	ALA	0	-0.051	-0.026	36.608	0.003	0.003	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.026	0.013	39.794	0.008	0.008	0.000	0.000	0.000	0.000
53	A	66	ASP	-1	-0.789	-0.925	23.221	-0.256	-0.256	0.000	0.000	0.000	0.000
54	A	67	PRO	0	-0.060	-0.027	23.653	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	68	PHE	0	-0.001	-0.020	19.276	-0.034	-0.034	0.000	0.000	0.000	0.000
56	A	69	ALA	0	-0.030	0.005	20.057	-0.018	-0.018	0.000	0.000	0.000	0.000
57	A	70	ASN	0	-0.045	-0.026	21.735	-0.013	-0.013	0.000	0.000	0.000	0.000
58	A	71	PRO	0	-0.013	0.015	18.818	0.012	0.012	0.000	0.000	0.000	0.000
59	A	72	ASP	-1	-0.822	-0.913	21.822	-0.391	-0.391	0.000	0.000	0.000	0.000
60	A	73	GLU	-1	-0.810	-0.907	19.565	-0.510	-0.510	0.000	0.000	0.000	0.000
61	A	74	GLU	-1	-0.901	-0.963	19.882	-0.462	-0.462	0.000	0.000	0.000	0.000
62	A	75	LEU	0	-0.093	-0.057	20.642	-0.026	-0.026	0.000	0.000	0.000	0.000
63	A	76	VAL	0	-0.007	0.011	14.945	-0.051	-0.051	0.000	0.000	0.000	0.000
64	A	77	VAL	0	-0.076	-0.033	12.896	0.026	0.026	0.000	0.000	0.000	0.000
65	A	78	THR	0	-0.007	-0.019	8.595	-0.013	-0.013	0.000	0.000	0.000	0.000
66	A	79	GLU	-1	-0.833	-0.922	11.895	-0.579	-0.579	0.000	0.000	0.000	0.000
67	A	80	ASP	-1	-0.891	-0.959	7.483	-1.121	-1.121	0.000	0.000	0.000	0.000
68	A	81	LEU	0	-0.082	-0.050	6.664	-0.350	-0.350	0.000	0.000	0.000	0.000
69	A	82	ASN	0	-0.063	-0.044	2.643	-4.353	-3.259	0.396	-0.681	-0.809	-0.002
70	A	83	GLY	0	0.039	0.021	2.375	0.638	1.437	0.254	-0.331	-0.722	-0.001
71	A	84	ASP	-1	-0.850	-0.918	4.321	0.549	0.745	-0.001	-0.031	-0.164	0.000
72	A	85	GLY	0	0.044	0.023	6.780	-0.453	-0.453	0.000	0.000	0.000	0.000
73	A	86	GLU	-1	-0.857	-0.931	7.601	0.003	0.003	0.000	0.000	0.000	0.000
74	A	87	TYR	0	-0.077	-0.053	8.046	0.096	0.096	0.000	0.000	0.000	0.000
75	A	88	LYS	1	0.853	0.972	9.403	0.458	0.458	0.000	0.000	0.000	0.000
76	A	89	LEU	0	-0.024	-0.008	11.075	0.103	0.103	0.000	0.000	0.000	0.000
77	A	90	LEU	0	0.013	0.002	12.843	0.041	0.041	0.000	0.000	0.000	0.000
78	A	91	LEU	0	0.023	0.017	16.650	0.015	0.015	0.000	0.000	0.000	0.000
79	A	92	ASN	0	-0.022	-0.036	19.365	0.070	0.070	0.000	0.000	0.000	0.000
80	A	93	LYS	1	0.869	0.945	22.134	0.362	0.362	0.000	0.000	0.000	0.000
81	A	94	PHE	0	-0.062	-0.049	25.145	0.020	0.020	0.000	0.000	0.000	0.000
82	A	95	PRO	0	-0.002	0.024	24.246	0.021	0.021	0.000	0.000	0.000	0.000
83	A	96	VAL	0	-0.008	-0.021	26.308	0.021	0.021	0.000	0.000	0.000	0.000
84	A	97	VAL	0	0.000	0.000	23.630	0.009	0.009	0.000	0.000	0.000	0.000
85	A	98	PRO	0	0.002	-0.017	24.267	-0.022	-0.022	0.000	0.000	0.000	0.000
86	A	99	GLU	-1	-0.818	-0.899	19.073	-0.720	-0.720	0.000	0.000	0.000	0.000
87	A	100	HIS	0	-0.044	0.008	19.228	-0.048	-0.048	0.000	0.000	0.000	0.000
88	A	101	SER	0	-0.002	-0.015	15.800	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	102	LEU	0	-0.054	-0.023	16.634	0.051	0.051	0.000	0.000	0.000	0.000
90	A	103	LEU	0	0.021	0.028	10.167	-0.073	-0.073	0.000	0.000	0.000	0.000
91	A	104	VAL	0	-0.023	-0.020	13.289	0.144	0.144	0.000	0.000	0.000	0.000
92	A	105	THR	0	-0.016	-0.013	12.882	-0.087	-0.087	0.000	0.000	0.000	0.000
93	A	106	SER	0	0.012	-0.036	11.236	-0.014	-0.014	0.000	0.000	0.000	0.000
94	A	107	GLU	-1	-0.913	-0.941	14.003	0.025	0.025	0.000	0.000	0.000	0.000
95	A	108	PHE	0	-0.031	-0.017	16.630	-0.016	-0.016	0.000	0.000	0.000	0.000
96	A	109	LYS	1	0.862	0.937	13.052	0.096	0.096	0.000	0.000	0.000	0.000
97	A	110	ASP	-1	-0.750	-0.859	19.402	-0.117	-0.117	0.000	0.000	0.000	0.000
98	A	111	GLN	0	0.044	0.051	19.883	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	112	ARG	1	0.818	0.876	21.689	0.074	0.074	0.000	0.000	0.000	0.000
100	A	113	SER	0	-0.063	-0.032	19.465	0.023	0.023	0.000	0.000	0.000	0.000
101	A	114	ALA	0	0.020	0.010	19.965	-0.027	-0.027	0.000	0.000	0.000	0.000
102	A	115	LEU	0	-0.037	-0.015	15.052	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	116	THR	0	-0.009	-0.016	12.468	0.073	0.073	0.000	0.000	0.000	0.000
104	A	117	PRO	0	0.038	0.001	12.428	-0.079	-0.079	0.000	0.000	0.000	0.000
105	A	118	SER	0	0.137	0.075	7.939	0.016	0.016	0.000	0.000	0.000	0.000
106	A	119	ASP	-1	-0.804	-0.856	8.274	-0.379	-0.379	0.000	0.000	0.000	0.000
107	A	120	LEU	0	-0.051	-0.018	10.522	-0.173	-0.173	0.000	0.000	0.000	0.000
108	A	121	MET	0	0.039	0.034	7.151	-0.152	-0.152	0.000	0.000	0.000	0.000
109	A	122	THR	0	0.000	-0.008	5.742	-0.270	-0.270	0.000	0.000	0.000	0.000
110	A	123	ALA	0	-0.025	-0.019	7.045	-0.354	-0.354	0.000	0.000	0.000	0.000
111	A	124	TYR	0	0.033	-0.003	10.075	-0.123	-0.123	0.000	0.000	0.000	0.000
112	A	125	ASN	0	0.051	0.023	4.929	0.005	0.005	0.000	0.000	0.000	0.000
113	A	126	VAL	0	0.023	0.013	7.626	-0.274	-0.274	0.000	0.000	0.000	0.000
114	A	127	LEU	0	-0.060	-0.023	9.206	0.030	0.030	0.000	0.000	0.000	0.000
115	A	128	CYS	0	-0.016	-0.010	9.498	0.093	0.093	0.000	0.000	0.000	0.000
116	A	129	SER	0	-0.010	-0.004	7.911	0.096	0.096	0.000	0.000	0.000	0.000
117	A	130	LEU	0	-0.046	-0.027	9.913	0.091	0.091	0.000	0.000	0.000	0.000
118	A	131	GLN	0	-0.037	-0.030	13.363	0.162	0.162	0.000	0.000	0.000	0.000
119	A	132	GLY	0	0.015	0.012	13.354	0.118	0.118	0.000	0.000	0.000	0.000
120	A	133	ASP	-1	-0.789	-0.864	12.341	-0.584	-0.584	0.000	0.000	0.000	0.000
121	A	134	LYS	1	0.692	0.815	3.986	4.999	5.116	-0.001	-0.010	-0.106	0.000
122	A	135	ASP	-1	-0.835	-0.894	4.370	-3.827	-3.732	-0.001	-0.018	-0.076	0.000
123	A	136	ASP	-1	-0.955	-0.973	7.637	-1.466	-1.466	0.000	0.000	0.000	0.000
124	A	137	ASP	-1	-0.933	-0.969	10.495	-0.369	-0.369	0.000	0.000	0.000	0.000
125	A	138	VAL	0	-0.023	0.002	13.646	-0.034	-0.034	0.000	0.000	0.000	0.000
126	A	139	THR	0	-0.074	-0.045	16.481	0.102	0.102	0.000	0.000	0.000	0.000
127	A	140	CYS	0	-0.030	-0.004	18.704	-0.017	-0.017	0.000	0.000	0.000	0.000
128	A	141	GLU	-1	-0.854	-0.909	19.569	-0.610	-0.610	0.000	0.000	0.000	0.000
129	A	142	ARG	1	0.867	0.906	19.259	0.259	0.259	0.000	0.000	0.000	0.000
130	A	143	TYR	0	0.005	-0.018	16.327	-0.037	-0.037	0.000	0.000	0.000	0.000
131	A	144	LEU	0	-0.048	-0.031	18.240	0.047	0.047	0.000	0.000	0.000	0.000
132	A	145	VAL	0	0.046	0.022	13.709	-0.049	-0.049	0.000	0.000	0.000	0.000
133	A	146	PHE	0	-0.059	-0.037	17.016	0.074	0.074	0.000	0.000	0.000	0.000
134	A	147	TYR	0	0.029	0.001	17.937	-0.049	-0.049	0.000	0.000	0.000	0.000
135	A	148	ASN	0	0.005	0.009	19.729	0.038	0.038	0.000	0.000	0.000	0.000
136	A	149	CYS	0	0.011	0.045	22.214	0.003	0.003	0.000	0.000	0.000	0.000
137	A	150	GLY	0	0.088	0.038	23.836	0.017	0.017	0.000	0.000	0.000	0.000
138	A	151	PRO	0	-0.014	0.004	27.115	-0.017	-0.017	0.000	0.000	0.000	0.000
139	A	152	HIS	0	0.025	0.011	30.365	-0.012	-0.012	0.000	0.000	0.000	0.000
140	A	153	SER	0	-0.004	-0.017	26.141	-0.011	-0.011	0.000	0.000	0.000	0.000
141	A	154	GLY	0	0.039	0.003	27.607	-0.013	-0.013	0.000	0.000	0.000	0.000
142	A	155	SER	0	-0.074	-0.031	24.719	-0.027	-0.027	0.000	0.000	0.000	0.000
143	A	156	SER	0	-0.028	-0.018	26.020	0.011	0.011	0.000	0.000	0.000	0.000
144	A	157	GLN	0	-0.032	-0.012	23.511	0.015	0.015	0.000	0.000	0.000	0.000
145	A	158	ASP	-1	-0.857	-0.944	24.283	-0.160	-0.160	0.000	0.000	0.000	0.000
146	A	159	HIS	1	0.902	0.977	16.942	0.343	0.343	0.000	0.000	0.000	0.000
147	A	160	LYS	1	0.798	0.896	15.150	0.099	0.099	0.000	0.000	0.000	0.000
148	A	161	HIS	0	-0.052	-0.027	16.010	-0.048	-0.048	0.000	0.000	0.000	0.000
149	A	162	LEU	0	0.023	0.013	13.023	0.066	0.066	0.000	0.000	0.000	0.000
150	A	163	GLN	0	-0.042	-0.027	16.169	-0.054	-0.054	0.000	0.000	0.000	0.000
151	A	164	ILE	0	0.048	0.033	13.571	0.035	0.035	0.000	0.000	0.000	0.000
152	A	165	MET	0	-0.024	-0.018	16.958	0.021	0.021	0.000	0.000	0.000	0.000
153	A	166	GLN	0	0.073	0.061	19.780	-0.036	-0.036	0.000	0.000	0.000	0.000
154	A	167	MET	0	-0.058	-0.024	21.021	0.057	0.057	0.000	0.000	0.000	0.000
155	A	168	PRO	0	-0.018	-0.013	23.706	-0.008	-0.008	0.000	0.000	0.000	0.000
156	A	169	GLU	-1	-0.801	-0.899	26.644	-0.291	-0.291	0.000	0.000	0.000	0.000
157	A	170	LYS	1	0.881	0.923	27.648	0.258	0.258	0.000	0.000	0.000	0.000
158	A	171	PHE	0	-0.055	-0.006	27.387	0.024	0.024	0.000	0.000	0.000	0.000
159	A	172	ILE	0	-0.007	0.000	27.959	-0.010	-0.010	0.000	0.000	0.000	0.000
160	A	173	PRO	0	0.028	0.031	25.593	0.014	0.014	0.000	0.000	0.000	0.000
161	A	174	PHE	0	0.034	0.000	28.890	0.003	0.003	0.000	0.000	0.000	0.000
162	A	175	GLN	0	0.082	0.020	25.776	0.003	0.003	0.000	0.000	0.000	0.000
163	A	176	ASP	-1	-0.750	-0.832	25.087	-0.197	-0.197	0.000	0.000	0.000	0.000
164	A	177	VAL	0	-0.015	-0.005	27.364	0.011	0.011	0.000	0.000	0.000	0.000
165	A	178	LEU	0	0.017	0.027	28.967	0.011	0.011	0.000	0.000	0.000	0.000
166	A	179	CYS	0	-0.003	-0.005	25.638	0.016	0.016	0.000	0.000	0.000	0.000
167	A	180	ASN	0	-0.093	-0.045	27.557	0.009	0.009	0.000	0.000	0.000	0.000
168	A	181	GLY	0	0.013	-0.004	28.262	0.009	0.009	0.000	0.000	0.000	0.000
169	A	182	LYS	1	0.793	0.904	28.205	0.057	0.057	0.000	0.000	0.000	0.000
170	A	183	ASP	-1	-0.863	-0.930	25.465	0.018	0.018	0.000	0.000	0.000	0.000
171	A	184	HIS	0	-0.056	-0.037	21.154	0.027	0.027	0.000	0.000	0.000	0.000
172	A	185	PHE	0	-0.041	-0.024	23.601	0.012	0.012	0.000	0.000	0.000	0.000
173	A	186	LEU	0	0.025	0.010	21.450	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	187	PRO	0	-0.006	-0.016	25.533	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	188	THR	0	-0.047	-0.025	28.609	0.014	0.014	0.000	0.000	0.000	0.000
176	A	189	PHE	0	-0.004	-0.014	31.461	-0.008	-0.008	0.000	0.000	0.000	0.000
177	A	190	ASN	0	-0.034	-0.010	34.808	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	191	ALA	0	-0.010	0.003	31.492	-0.009	-0.009	0.000	0.000	0.000	0.000
179	A	192	GLU	-1	-0.726	-0.825	31.172	0.045	0.045	0.000	0.000	0.000	0.000
180	A	193	PRO	0	-0.014	-0.012	27.435	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	194	LEU	0	-0.017	0.005	27.924	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	195	GLN	0	0.044	0.006	29.679	-0.011	-0.011	0.000	0.000	0.000	0.000
183	A	196	ASP	-1	-0.844	-0.910	32.235	-0.067	-0.067	0.000	0.000	0.000	0.000
184	A	197	ASP	-1	-0.822	-0.923	34.286	-0.047	-0.047	0.000	0.000	0.000	0.000
185	A	198	LYS	1	0.788	0.879	36.332	0.063	0.063	0.000	0.000	0.000	0.000
186	A	199	VAL	0	-0.047	-0.002	33.827	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	200	SER	0	0.005	0.003	37.258	0.007	0.007	0.000	0.000	0.000	0.000
188	A	201	PHE	0	-0.018	-0.021	31.339	0.004	0.004	0.000	0.000	0.000	0.000
189	A	202	ALA	0	0.029	0.020	33.317	0.000	0.000	0.000	0.000	0.000	0.000
190	A	203	HIS	0	-0.084	-0.048	29.081	-0.013	-0.013	0.000	0.000	0.000	0.000
191	A	204	PHE	0	0.019	0.019	27.309	0.010	0.010	0.000	0.000	0.000	0.000
192	A	205	VAL	0	0.008	-0.009	24.740	-0.016	-0.016	0.000	0.000	0.000	0.000
193	A	206	LEU	0	0.007	0.019	22.615	0.016	0.016	0.000	0.000	0.000	0.000
194	A	207	PRO	0	0.034	0.007	22.585	-0.024	-0.024	0.000	0.000	0.000	0.000
195	A	208	LEU	0	-0.045	-0.013	16.340	0.031	0.031	0.000	0.000	0.000	0.000
196	A	209	PRO	0	-0.005	-0.007	17.701	-0.023	-0.023	0.000	0.000	0.000	0.000
197	A	210	GLU	-1	-0.974	-0.976	18.460	-0.186	-0.186	0.000	0.000	0.000	0.000
198	A	211	SER	0	-0.028	-0.043	16.615	-0.027	-0.027	0.000	0.000	0.000	0.000
199	A	212	SER	0	0.056	0.007	11.778	0.049	0.049	0.000	0.000	0.000	0.000
200	A	213	ASP	-1	-0.862	-0.888	12.371	0.191	0.191	0.000	0.000	0.000	0.000
201	A	214	GLN	0	-0.121	-0.063	14.094	0.125	0.125	0.000	0.000	0.000	0.000
202	A	215	VAL	0	-0.052	-0.018	12.388	-0.008	-0.008	0.000	0.000	0.000	0.000
203	A	216	ASP	-1	-0.781	-0.900	11.171	0.775	0.775	0.000	0.000	0.000	0.000
204	A	217	GLU	-1	-0.863	-0.958	8.919	0.952	0.952	0.000	0.000	0.000	0.000
205	A	218	ASP	-1	-0.904	-0.948	12.084	0.523	0.523	0.000	0.000	0.000	0.000
206	A	219	LEU	0	-0.035	0.003	15.445	-0.106	-0.106	0.000	0.000	0.000	0.000
207	A	220	LEU	0	0.035	0.012	11.758	-0.100	-0.100	0.000	0.000	0.000	0.000
208	A	221	ALA	0	-0.002	-0.012	15.060	-0.072	-0.072	0.000	0.000	0.000	0.000
209	A	222	MET	0	-0.042	-0.020	16.610	-0.062	-0.062	0.000	0.000	0.000	0.000
210	A	223	CYS	0	-0.024	-0.002	18.824	-0.046	-0.046	0.000	0.000	0.000	0.000
211	A	224	TYR	0	0.034	0.015	18.086	-0.039	-0.039	0.000	0.000	0.000	0.000
212	A	225	VAL	0	0.007	0.006	19.901	-0.024	-0.024	0.000	0.000	0.000	0.000
213	A	226	SER	0	-0.038	-0.030	22.121	-0.023	-0.023	0.000	0.000	0.000	0.000
214	A	227	LEU	0	0.033	0.009	21.912	-0.015	-0.015	0.000	0.000	0.000	0.000
215	A	228	MET	0	-0.030	-0.018	22.127	-0.022	-0.022	0.000	0.000	0.000	0.000
216	A	229	GLN	0	-0.043	-0.026	24.948	-0.016	-0.016	0.000	0.000	0.000	0.000
217	A	230	ARG	1	0.800	0.881	27.932	-0.054	-0.054	0.000	0.000	0.000	0.000
218	A	231	ALA	0	-0.009	0.004	27.051	-0.007	-0.007	0.000	0.000	0.000	0.000
219	A	232	LEU	0	-0.003	-0.017	26.492	-0.008	-0.008	0.000	0.000	0.000	0.000
220	A	233	THR	0	-0.039	-0.003	30.051	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	234	PHE	0	-0.002	0.002	32.359	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	235	PHE	0	-0.054	-0.039	30.192	-0.006	-0.006	0.000	0.000	0.000	0.000
223	A	236	GLN	0	0.060	0.023	30.274	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	237	ASP	-1	-0.718	-0.846	34.734	0.019	0.019	0.000	0.000	0.000	0.000
225	A	238	TRP	0	-0.075	-0.043	37.140	0.005	0.005	0.000	0.000	0.000	0.000
226	A	239	THR	0	-0.070	-0.063	38.704	0.004	0.004	0.000	0.000	0.000	0.000
227	A	240	ASN	0	-0.105	-0.055	40.322	0.001	0.001	0.000	0.000	0.000	0.000
228	A	241	GLU	-1	-0.899	-0.931	42.287	0.017	0.017	0.000	0.000	0.000	0.000
229	A	242	SER	0	-0.092	-0.044	41.372	-0.007	-0.007	0.000	0.000	0.000	0.000
230	A	243	PRO	0	-0.041	-0.012	40.348	0.004	0.004	0.000	0.000	0.000	0.000
231	A	244	GLU	-1	-0.851	-0.934	32.409	0.018	0.018	0.000	0.000	0.000	0.000
232	A	245	LEU	0	-0.020	0.014	35.191	-0.006	-0.006	0.000	0.000	0.000	0.000
233	A	246	THR	0	-0.059	-0.039	31.087	0.003	0.003	0.000	0.000	0.000	0.000
234	A	247	LYS	1	0.860	0.918	27.684	-0.021	-0.021	0.000	0.000	0.000	0.000
235	A	248	SER	0	-0.059	-0.040	27.658	-0.014	-0.014	0.000	0.000	0.000	0.000
236	A	249	TYR	0	0.039	0.010	21.579	0.012	0.012	0.000	0.000	0.000	0.000
237	A	250	ASN	0	-0.043	-0.004	23.971	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	251	VAL	0	0.033	0.023	18.692	0.024	0.024	0.000	0.000	0.000	0.000
239	A	252	LEU	0	-0.051	-0.028	20.592	-0.041	-0.041	0.000	0.000	0.000	0.000
240	A	253	LEU	0	0.025	0.007	13.826	0.043	0.043	0.000	0.000	0.000	0.000
241	A	254	THR	0	0.005	-0.009	17.591	-0.063	-0.063	0.000	0.000	0.000	0.000
242	A	255	LYS	1	0.913	0.941	13.905	0.450	0.450	0.000	0.000	0.000	0.000
243	A	256	LYS	1	0.926	0.959	16.868	0.253	0.253	0.000	0.000	0.000	0.000
244	A	257	TRP	0	-0.016	-0.023	19.845	0.029	0.029	0.000	0.000	0.000	0.000
245	A	258	ILE	0	0.020	0.019	17.418	-0.041	-0.041	0.000	0.000	0.000	0.000
246	A	259	CYS	0	-0.064	-0.028	20.631	0.022	0.022	0.000	0.000	0.000	0.000
247	A	260	VAL	0	0.005	0.007	22.437	-0.018	-0.018	0.000	0.000	0.000	0.000
248	A	261	VAL	0	-0.001	-0.012	24.797	0.009	0.009	0.000	0.000	0.000	0.000
249	A	262	PRO	0	0.002	0.026	27.812	-0.010	-0.010	0.000	0.000	0.000	0.000
250	A	263	ARG	1	0.736	0.818	28.769	0.123	0.123	0.000	0.000	0.000	0.000
251	A	264	SER	0	0.001	-0.023	31.408	0.003	0.003	0.000	0.000	0.000	0.000
252	A	265	HIS	0	-0.036	-0.024	34.566	0.005	0.005	0.000	0.000	0.000	0.000
253	A	266	ALA	0	0.035	0.037	32.179	-0.006	-0.006	0.000	0.000	0.000	0.000
254	A	267	LYS	1	0.848	0.916	33.133	0.093	0.093	0.000	0.000	0.000	0.000
255	A	268	SER	0	0.050	0.034	36.041	0.007	0.007	0.000	0.000	0.000	0.000
256	A	269	GLY	0	0.036	0.005	38.518	0.000	0.000	0.000	0.000	0.000	0.000
257	A	270	PRO	0	-0.007	-0.026	42.300	-0.005	-0.005	0.000	0.000	0.000	0.000
258	A	271	PRO	0	0.002	0.023	43.650	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	272	LEU	0	0.033	0.004	39.751	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	273	MET	0	-0.045	0.001	40.108	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	274	LEU	0	0.017	0.016	35.392	-0.005	-0.005	0.000	0.000	0.000	0.000
262	A	275	ASN	0	-0.017	-0.020	32.459	0.014	0.014	0.000	0.000	0.000	0.000
263	A	276	ILE	0	0.010	0.015	30.554	-0.013	-0.013	0.000	0.000	0.000	0.000
264	A	277	ASN	0	0.058	0.059	26.088	0.002	0.002	0.000	0.000	0.000	0.000
265	A	278	SER	0	0.071	-0.001	23.364	0.015	0.015	0.000	0.000	0.000	0.000
266	A	279	THR	0	-0.027	-0.018	24.108	0.013	0.013	0.000	0.000	0.000	0.000
267	A	280	GLY	0	0.048	0.031	26.260	0.007	0.007	0.000	0.000	0.000	0.000
268	A	281	TYR	0	-0.018	-0.027	27.640	0.008	0.008	0.000	0.000	0.000	0.000
269	A	282	CYS	0	-0.078	-0.007	25.832	0.001	0.001	0.000	0.000	0.000	0.000
270	A	283	GLY	0	0.024	0.000	27.951	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	284	MET	0	-0.045	-0.019	25.880	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	285	ILE	0	0.028	0.012	30.129	0.002	0.002	0.000	0.000	0.000	0.000
273	A	286	LEU	0	0.008	0.017	30.323	-0.006	-0.006	0.000	0.000	0.000	0.000
274	A	287	VAL	0	0.012	0.000	33.104	0.011	0.011	0.000	0.000	0.000	0.000
275	A	288	LYS	1	0.906	0.938	35.174	0.167	0.167	0.000	0.000	0.000	0.000
276	A	289	ASP	-1	-0.823	-0.922	38.162	-0.123	-0.123	0.000	0.000	0.000	0.000
277	A	290	ARG	1	0.914	0.919	41.841	0.107	0.107	0.000	0.000	0.000	0.000
278	A	291	GLU	-1	-0.896	-0.904	43.997	-0.093	-0.093	0.000	0.000	0.000	0.000
279	A	292	LYS	1	0.901	0.943	41.256	0.119	0.119	0.000	0.000	0.000	0.000
280	A	293	LEU	0	-0.045	-0.011	39.211	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	294	GLU	-1	-0.855	-0.940	42.035	-0.125	-0.125	0.000	0.000	0.000	0.000
282	A	295	ASN	0	0.005	0.008	44.521	0.006	0.006	0.000	0.000	0.000	0.000
283	A	296	LEU	0	-0.026	-0.008	38.761	0.003	0.003	0.000	0.000	0.000	0.000
284	A	297	THR	0	-0.039	-0.035	42.634	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	298	GLU	-1	-0.941	-0.960	43.619	-0.089	-0.089	0.000	0.000	0.000	0.000
286	A	299	ASP	-1	-0.872	-0.940	45.507	-0.081	-0.081	0.000	0.000	0.000	0.000
287	A	300	PRO	0	-0.010	-0.006	40.444	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	301	HIS	0	-0.053	-0.017	40.465	0.002	0.002	0.000	0.000	0.000	0.000
289	A	302	LEU	0	0.020	0.003	41.842	0.002	0.002	0.000	0.000	0.000	0.000
290	A	303	VAL	0	-0.008	0.007	35.417	0.001	0.001	0.000	0.000	0.000	0.000
291	A	304	ASP	-1	-0.778	-0.898	37.356	-0.080	-0.080	0.000	0.000	0.000	0.000
292	A	305	LYS	1	0.859	0.932	38.526	0.082	0.082	0.000	0.000	0.000	0.000
293	A	306	SER	0	-0.076	-0.047	37.535	0.003	0.003	0.000	0.000	0.000	0.000
294	A	307	LEU	0	-0.005	0.000	32.272	0.000	0.000	0.000	0.000	0.000	0.000
295	A	308	LEU	0	-0.005	0.029	35.260	0.002	0.002	0.000	0.000	0.000	0.000
296	A	309	GLN	0	-0.002	-0.011	37.742	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	310	CYS	0	-0.053	-0.005	33.611	0.001	0.001	0.000	0.000	0.000	0.000
298	A	311	GLY	0	0.040	0.049	33.572	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	312	PHE	0	0.034	0.037	33.090	0.005	0.005	0.000	0.000	0.000	0.000
300	A	313	PRO	0	0.026	0.006	36.115	-0.005	-0.005	0.000	0.000	0.000	0.000
301	A	314	ASN	0	-0.034	-0.033	36.294	0.010	0.010	0.000	0.000	0.000	0.000
302	A	315	THR	0	0.042	0.017	34.882	0.002	0.002	0.000	0.000	0.000	0.000
303	A	316	ALA	0	-0.022	-0.008	36.121	0.007	0.007	0.000	0.000	0.000	0.000
304	A	317	GLY	0	-0.030	-0.017	37.003	0.000	0.000	0.000	0.000	0.000	0.000
305	A	318	GLN	0	-0.036	-0.004	37.794	0.004	0.004	0.000	0.000	0.000	0.000
306	A	319	LYS	1	0.846	0.908	36.841	-0.026	-0.026	0.000	0.000	0.000	0.000
307	A	320	PRO	0	0.058	0.018	32.961	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	321	THR	0	-0.035	-0.020	35.822	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	322	GLU	-1	-0.813	-0.897	38.162	0.020	0.020	0.000	0.000	0.000	0.000
310	A	323	TYR	0	-0.004	0.018	38.017	-0.006	-0.006	0.000	0.000	0.000	0.000
311	A	324	HIS	0	0.001	0.000	36.938	-0.004	-0.004	0.000	0.000	0.000	0.000
312	A	325	TYR	0	-0.058	-0.007	41.639	0.001	0.001	0.000	0.000	0.000	0.000

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