FMO DATABASE

FMODB ID: 98R62

Calculation Name: 3ISR-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3ISR

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-09-23

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	286
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4092508.20823
FMO2-HF: Nuclear repulsion	3979853.956475
FMO2-HF: Total energy	-112654.251755
FMO2-MP2: Total energy	-112983.526826

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:-3:GLN)

Summations of interaction energy for fragment #1(A:-3:GLN)

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.
-18.024	-11.327	2.965	-4.001	-5.66	-0.027

Interaction energy analysis for fragmet #1(A:-3:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.029 / q_NPA : -0.016

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	-1	ASN	0	-0.033	-0.002	3.374	-2.678	-0.357	0.040	-1.065	-1.296	-0.001
4	A	0	ALA	0	0.034	0.017	5.108	0.789	0.808	-0.001	-0.002	-0.016	0.000
5	A	1	MET	0	-0.016	0.019	8.924	-0.383	-0.383	0.000	0.000	0.000	0.000
6	A	2	LYS	1	0.834	0.906	11.849	1.048	1.048	0.000	0.000	0.000	0.000
7	A	3	PHE	0	0.012	0.005	13.723	0.004	0.004	0.000	0.000	0.000	0.000
8	A	4	LYS	1	0.937	0.975	18.266	0.401	0.401	0.000	0.000	0.000	0.000
9	A	5	ILE	0	-0.007	-0.002	20.809	0.003	0.003	0.000	0.000	0.000	0.000
10	A	6	HIS	1	0.805	0.857	23.523	0.257	0.257	0.000	0.000	0.000	0.000
11	A	7	SER	0	0.045	0.018	27.200	0.006	0.006	0.000	0.000	0.000	0.000
12	A	8	ASP	-1	-0.851	-0.875	29.745	-0.183	-0.183	0.000	0.000	0.000	0.000
13	A	9	ILE	0	0.014	0.019	33.506	0.004	0.004	0.000	0.000	0.000	0.000
14	A	10	THR	0	0.011	0.000	36.181	0.000	0.000	0.000	0.000	0.000	0.000
15	A	11	TYR	0	0.008	-0.006	37.658	0.002	0.002	0.000	0.000	0.000	0.000
16	A	12	GLN	0	-0.021	-0.013	42.398	0.004	0.004	0.000	0.000	0.000	0.000
17	A	13	VAL	0	0.005	-0.010	45.184	0.001	0.001	0.000	0.000	0.000	0.000
18	A	14	MET	0	-0.009	-0.019	47.509	0.001	0.001	0.000	0.000	0.000	0.000
19	A	15	SER	0	-0.010	0.000	49.908	0.004	0.004	0.000	0.000	0.000	0.000
20	A	16	PRO	0	-0.006	0.016	49.468	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	17	THR	0	-0.027	-0.019	44.040	0.003	0.003	0.000	0.000	0.000	0.000
22	A	18	THR	0	-0.032	-0.008	42.054	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	19	PHE	0	-0.003	-0.010	38.928	0.002	0.002	0.000	0.000	0.000	0.000
24	A	20	ILE	0	0.007	-0.004	34.950	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	21	PHE	0	-0.015	-0.012	33.328	0.002	0.002	0.000	0.000	0.000	0.000
26	A	22	ASN	0	0.017	0.004	27.105	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	23	VAL	0	0.023	0.009	27.995	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	24	HIS	0	0.029	0.028	26.705	-0.022	-0.022	0.000	0.000	0.000	0.000
29	A	25	ALA	0	0.042	0.027	21.309	0.000	0.000	0.000	0.000	0.000	0.000
30	A	26	LEU	0	-0.013	-0.001	20.600	0.020	0.020	0.000	0.000	0.000	0.000
31	A	27	ARG	1	0.838	0.923	20.630	0.226	0.226	0.000	0.000	0.000	0.000
32	A	28	THR	0	-0.017	-0.027	16.314	0.017	0.017	0.000	0.000	0.000	0.000
33	A	29	GLU	-1	-0.792	-0.890	14.423	-0.373	-0.373	0.000	0.000	0.000	0.000
34	A	30	SER	0	-0.105	-0.038	12.013	-0.039	-0.039	0.000	0.000	0.000	0.000
35	A	31	GLN	0	-0.053	-0.034	13.856	-0.173	-0.173	0.000	0.000	0.000	0.000
36	A	32	HIS	0	-0.026	-0.030	15.385	0.048	0.048	0.000	0.000	0.000	0.000
37	A	33	ILE	0	-0.023	-0.010	18.526	-0.042	-0.042	0.000	0.000	0.000	0.000
38	A	34	LEU	0	-0.070	-0.026	19.070	0.028	0.028	0.000	0.000	0.000	0.000
39	A	35	ASP	-1	-0.927	-0.971	22.483	-0.278	-0.278	0.000	0.000	0.000	0.000
40	A	36	GLU	-1	-0.751	-0.836	25.122	-0.286	-0.286	0.000	0.000	0.000	0.000
41	A	37	SER	0	-0.019	-0.002	27.579	0.022	0.022	0.000	0.000	0.000	0.000
42	A	38	LEU	0	0.008	0.002	31.032	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	39	ILE	0	-0.017	-0.004	33.182	0.010	0.010	0.000	0.000	0.000	0.000
44	A	40	VAL	0	-0.014	-0.001	36.545	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	41	THR	0	-0.056	0.011	39.243	0.002	0.002	0.000	0.000	0.000	0.000
46	A	42	PRO	0	0.063	-0.006	42.265	0.000	0.000	0.000	0.000	0.000	0.000
47	A	43	PRO	0	0.013	0.002	42.577	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	44	ILE	0	-0.012	-0.002	42.475	0.007	0.007	0.000	0.000	0.000	0.000
49	A	45	GLU	-1	-0.914	-0.947	41.983	-0.089	-0.089	0.000	0.000	0.000	0.000
50	A	46	ILE	0	-0.006	-0.015	36.367	0.002	0.002	0.000	0.000	0.000	0.000
51	A	47	GLU	-1	-0.820	-0.870	38.108	-0.095	-0.095	0.000	0.000	0.000	0.000
52	A	48	GLU	-1	-0.799	-0.871	30.012	-0.187	-0.187	0.000	0.000	0.000	0.000
53	A	49	PHE	0	-0.035	-0.017	33.783	0.008	0.008	0.000	0.000	0.000	0.000
54	A	50	SER	0	0.019	-0.011	29.109	-0.011	-0.011	0.000	0.000	0.000	0.000
55	A	51	TYR	0	0.002	-0.002	30.236	0.009	0.009	0.000	0.000	0.000	0.000
56	A	52	ASN	0	0.011	-0.015	30.370	-0.010	-0.010	0.000	0.000	0.000	0.000
57	A	53	SER	0	-0.011	-0.003	26.390	0.000	0.000	0.000	0.000	0.000	0.000
58	A	54	GLY	0	0.035	0.027	25.716	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	55	THR	0	-0.067	-0.031	22.376	-0.013	-0.013	0.000	0.000	0.000	0.000
60	A	56	SER	0	0.024	-0.001	24.295	-0.011	-0.011	0.000	0.000	0.000	0.000
61	A	57	ARG	1	0.708	0.821	25.496	0.244	0.244	0.000	0.000	0.000	0.000
62	A	58	PHE	0	0.002	0.012	28.794	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	59	VAL	0	0.009	0.002	32.049	0.001	0.001	0.000	0.000	0.000	0.000
64	A	60	ARG	1	0.784	0.866	34.678	0.091	0.091	0.000	0.000	0.000	0.000
65	A	61	LEU	0	0.023	0.025	38.281	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	62	LYS	1	0.866	0.927	41.392	0.080	0.080	0.000	0.000	0.000	0.000
67	A	63	ALA	0	0.018	0.008	44.781	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	64	THR	0	0.039	0.013	46.579	0.003	0.003	0.000	0.000	0.000	0.000
69	A	65	GLU	-1	-0.900	-0.954	49.813	-0.060	-0.060	0.000	0.000	0.000	0.000
70	A	66	ASN	0	-0.046	-0.025	51.932	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	67	THR	0	-0.020	0.002	48.588	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	68	THR	0	0.012	-0.003	45.664	0.001	0.001	0.000	0.000	0.000	0.000
73	A	69	PHE	0	-0.037	-0.013	39.533	0.000	0.000	0.000	0.000	0.000	0.000
74	A	70	SER	0	0.002	0.010	38.793	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	71	MET	0	-0.006	-0.005	33.532	0.003	0.003	0.000	0.000	0.000	0.000
76	A	72	SER	0	0.024	0.009	33.571	-0.010	-0.010	0.000	0.000	0.000	0.000
77	A	73	TYR	0	0.001	-0.017	25.446	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	74	THR	0	-0.023	-0.012	27.541	-0.011	-0.011	0.000	0.000	0.000	0.000
79	A	75	ALA	0	0.036	0.022	24.175	0.012	0.012	0.000	0.000	0.000	0.000
80	A	76	THR	0	-0.027	-0.001	20.677	-0.021	-0.021	0.000	0.000	0.000	0.000
81	A	77	VAL	0	-0.017	-0.018	17.537	0.028	0.028	0.000	0.000	0.000	0.000
82	A	78	ASP	-1	-0.735	-0.844	14.636	-0.965	-0.965	0.000	0.000	0.000	0.000
83	A	79	THR	0	-0.010	-0.008	12.676	0.073	0.073	0.000	0.000	0.000	0.000
84	A	80	GLN	0	0.055	0.021	7.900	-0.317	-0.317	0.000	0.000	0.000	0.000
85	A	81	TYR	0	-0.040	-0.031	5.189	0.350	0.350	0.000	0.000	0.000	0.000
86	A	82	LYS	1	0.924	0.956	4.362	-1.456	-1.276	-0.001	-0.062	-0.117	0.000
87	A	83	VAL	0	-0.030	-0.027	2.125	0.024	1.765	1.576	-1.083	-2.234	0.000
88	A	84	ILE	0	-0.009	-0.011	2.357	-6.290	-4.033	1.353	-1.778	-1.831	-0.026
89	A	85	ASP	-1	-0.826	-0.895	5.039	1.804	1.861	-0.001	-0.002	-0.054	0.000
90	A	86	GLN	0	0.054	0.003	7.260	-0.258	-0.258	0.000	0.000	0.000	0.000
91	A	87	ARG	1	0.845	0.897	9.212	-1.484	-1.484	0.000	0.000	0.000	0.000
92	A	88	GLN	0	-0.033	-0.020	12.596	-0.047	-0.047	0.000	0.000	0.000	0.000
93	A	89	GLU	-1	-0.877	-0.925	12.574	0.432	0.432	0.000	0.000	0.000	0.000
94	A	90	LEU	0	-0.052	-0.041	15.356	-0.026	-0.026	0.000	0.000	0.000	0.000
95	A	91	GLU	-1	-0.896	-0.934	18.993	0.228	0.228	0.000	0.000	0.000	0.000
96	A	92	THR	0	-0.057	-0.023	19.109	0.014	0.014	0.000	0.000	0.000	0.000
97	A	93	VAL	0	0.011	-0.001	17.695	0.004	0.004	0.000	0.000	0.000	0.000
98	A	94	PRO	0	0.010	0.016	20.490	-0.022	-0.022	0.000	0.000	0.000	0.000
99	A	95	VAL	0	0.042	0.003	24.086	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	96	VAL	0	-0.074	-0.045	26.147	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	97	ASP	-1	-0.885	-0.947	22.775	0.185	0.185	0.000	0.000	0.000	0.000
102	A	98	LEU	0	-0.098	-0.026	20.788	0.001	0.001	0.000	0.000	0.000	0.000
103	A	99	ASP	-1	-0.849	-0.915	20.353	0.106	0.106	0.000	0.000	0.000	0.000
104	A	100	GLY	0	-0.012	-0.023	23.581	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	101	ASP	-1	-0.937	-0.979	22.044	0.011	0.011	0.000	0.000	0.000	0.000
106	A	102	ILE	0	0.019	0.001	19.341	-0.017	-0.017	0.000	0.000	0.000	0.000
107	A	103	ILE	0	0.021	0.019	22.910	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	104	PRO	0	0.009	0.001	25.984	0.000	0.000	0.000	0.000	0.000	0.000
109	A	105	PHE	0	-0.078	-0.037	23.206	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	106	LEU	0	0.049	0.024	24.340	0.006	0.006	0.000	0.000	0.000	0.000
111	A	107	PHE	0	-0.069	-0.020	26.626	0.003	0.003	0.000	0.000	0.000	0.000
112	A	108	PRO	0	0.012	0.012	29.448	-0.007	-0.007	0.000	0.000	0.000	0.000
113	A	109	SER	0	-0.045	-0.050	30.041	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	110	ARG	1	0.899	0.947	32.199	0.024	0.024	0.000	0.000	0.000	0.000
115	A	111	TYR	0	-0.099	-0.062	31.358	0.004	0.004	0.000	0.000	0.000	0.000
116	A	112	CYS	0	0.004	0.017	28.735	0.000	0.000	0.000	0.000	0.000	0.000
117	A	113	GLN	0	0.040	0.016	30.969	0.006	0.006	0.000	0.000	0.000	0.000
118	A	114	SER	0	0.081	0.027	29.435	0.002	0.002	0.000	0.000	0.000	0.000
119	A	115	ASP	-1	-0.900	-0.954	31.423	0.040	0.040	0.000	0.000	0.000	0.000
120	A	116	LYS	1	0.929	0.965	34.455	-0.018	-0.018	0.000	0.000	0.000	0.000
121	A	117	LEU	0	0.006	0.005	31.580	0.001	0.001	0.000	0.000	0.000	0.000
122	A	118	GLN	0	-0.009	-0.007	31.975	0.012	0.012	0.000	0.000	0.000	0.000
123	A	119	LYS	1	0.949	0.965	32.502	-0.069	-0.069	0.000	0.000	0.000	0.000
124	A	120	LEU	0	0.017	0.022	31.712	0.007	0.007	0.000	0.000	0.000	0.000
125	A	121	ALA	0	0.089	0.042	28.395	0.007	0.007	0.000	0.000	0.000	0.000
126	A	122	TYR	0	0.021	0.008	29.157	0.011	0.011	0.000	0.000	0.000	0.000
127	A	123	LYS	1	0.781	0.891	30.725	-0.098	-0.098	0.000	0.000	0.000	0.000
128	A	124	GLU	-1	-0.896	-0.948	29.553	0.113	0.113	0.000	0.000	0.000	0.000
129	A	125	PHE	0	0.025	0.004	25.138	0.010	0.010	0.000	0.000	0.000	0.000
130	A	126	GLY	0	-0.004	0.000	25.847	0.018	0.018	0.000	0.000	0.000	0.000
131	A	127	LYS	1	0.907	0.949	27.400	-0.151	-0.151	0.000	0.000	0.000	0.000
132	A	128	ILE	0	-0.034	0.003	21.370	0.013	0.013	0.000	0.000	0.000	0.000
133	A	129	GLU	-1	-0.890	-0.939	21.997	0.324	0.324	0.000	0.000	0.000	0.000
134	A	130	ASN	0	0.009	0.004	14.771	-0.027	-0.027	0.000	0.000	0.000	0.000
135	A	131	VAL	0	0.061	0.021	17.055	-0.025	-0.025	0.000	0.000	0.000	0.000
136	A	132	TYR	0	0.026	0.006	11.433	-0.056	-0.056	0.000	0.000	0.000	0.000
137	A	133	SER	0	-0.016	-0.018	15.560	-0.018	-0.018	0.000	0.000	0.000	0.000
138	A	134	LYS	1	0.870	0.938	17.816	-0.276	-0.276	0.000	0.000	0.000	0.000
139	A	135	VAL	0	0.028	0.014	17.346	-0.032	-0.032	0.000	0.000	0.000	0.000
140	A	136	LEU	0	0.007	0.012	15.041	-0.035	-0.035	0.000	0.000	0.000	0.000
141	A	137	ALA	0	-0.054	-0.040	18.398	-0.022	-0.022	0.000	0.000	0.000	0.000
142	A	138	ILE	0	0.017	0.020	21.950	-0.024	-0.024	0.000	0.000	0.000	0.000
143	A	139	THR	0	-0.007	-0.008	19.170	-0.019	-0.019	0.000	0.000	0.000	0.000
144	A	140	ASP	-1	-0.796	-0.879	19.848	0.237	0.237	0.000	0.000	0.000	0.000
145	A	141	TRP	0	-0.022	0.003	22.453	-0.022	-0.022	0.000	0.000	0.000	0.000
146	A	142	ILE	0	0.026	0.004	24.243	-0.013	-0.013	0.000	0.000	0.000	0.000
147	A	143	TYR	0	-0.016	-0.005	22.973	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	144	ASN	0	-0.090	-0.062	24.010	-0.014	-0.014	0.000	0.000	0.000	0.000
149	A	145	ASN	0	-0.105	-0.048	27.328	-0.008	-0.008	0.000	0.000	0.000	0.000
150	A	146	VAL	0	-0.025	-0.003	28.988	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	147	GLU	-1	-0.907	-0.943	29.397	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	148	TYR	0	0.005	-0.008	26.847	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	149	ILE	0	0.003	0.005	30.345	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	150	SER	0	0.008	0.002	33.019	0.000	0.000	0.000	0.000	0.000	0.000
155	A	151	GLY	0	-0.016	-0.010	34.412	0.004	0.004	0.000	0.000	0.000	0.000
156	A	152	SER	0	-0.021	-0.013	34.950	0.005	0.005	0.000	0.000	0.000	0.000
157	A	153	THR	0	-0.031	-0.020	33.610	0.004	0.004	0.000	0.000	0.000	0.000
158	A	154	ASN	0	0.026	-0.002	36.864	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	155	SER	0	0.021	0.012	35.690	0.003	0.003	0.000	0.000	0.000	0.000
160	A	156	GLN	0	-0.031	-0.020	36.569	0.004	0.004	0.000	0.000	0.000	0.000
161	A	157	THR	0	0.072	0.054	34.637	0.003	0.003	0.000	0.000	0.000	0.000
162	A	158	SER	0	-0.101	-0.070	33.694	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	159	ALA	0	0.060	0.025	30.348	0.002	0.002	0.000	0.000	0.000	0.000
164	A	160	PHE	0	-0.067	-0.041	32.143	0.007	0.007	0.000	0.000	0.000	0.000
165	A	161	ASP	-1	-0.767	-0.837	35.325	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	162	THR	0	0.074	0.033	30.931	0.002	0.002	0.000	0.000	0.000	0.000
167	A	163	ILE	0	-0.037	-0.012	31.896	0.005	0.005	0.000	0.000	0.000	0.000
168	A	164	THR	0	-0.066	-0.037	33.965	0.007	0.007	0.000	0.000	0.000	0.000
169	A	165	GLU	-1	-0.951	-0.978	36.383	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	166	ARG	1	0.793	0.912	33.240	-0.048	-0.048	0.000	0.000	0.000	0.000
171	A	167	ALA	0	0.068	0.034	33.326	0.000	0.000	0.000	0.000	0.000	0.000
172	A	168	GLY	0	0.017	0.008	31.898	0.002	0.002	0.000	0.000	0.000	0.000
173	A	169	VAL	0	0.006	0.010	29.777	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	170	CYS	0	0.018	0.008	24.837	0.013	0.013	0.000	0.000	0.000	0.000
175	A	171	ARG	1	0.901	0.947	26.185	0.061	0.061	0.000	0.000	0.000	0.000
176	A	172	ASP	-1	-0.804	-0.886	28.172	-0.038	-0.038	0.000	0.000	0.000	0.000
177	A	173	PHE	0	0.017	0.001	24.836	0.012	0.012	0.000	0.000	0.000	0.000
178	A	174	ALA	0	-0.035	-0.003	23.727	0.016	0.016	0.000	0.000	0.000	0.000
179	A	175	HIS	0	0.038	0.001	24.724	0.007	0.007	0.000	0.000	0.000	0.000
180	A	176	LEU	0	0.009	0.003	27.657	0.012	0.012	0.000	0.000	0.000	0.000
181	A	177	GLY	0	0.045	0.015	23.533	0.016	0.016	0.000	0.000	0.000	0.000
182	A	178	ILE	0	-0.002	0.008	23.142	0.017	0.017	0.000	0.000	0.000	0.000
183	A	179	ALA	0	-0.021	-0.011	24.611	0.012	0.012	0.000	0.000	0.000	0.000
184	A	180	LEU	0	-0.003	-0.013	25.856	0.009	0.009	0.000	0.000	0.000	0.000
185	A	181	CYS	0	-0.013	-0.002	21.674	0.018	0.018	0.000	0.000	0.000	0.000
186	A	182	ARG	1	0.783	0.879	23.872	0.001	0.001	0.000	0.000	0.000	0.000
187	A	183	ALA	0	-0.047	-0.017	26.229	0.005	0.005	0.000	0.000	0.000	0.000
188	A	184	LEU	0	-0.103	-0.048	24.488	0.005	0.005	0.000	0.000	0.000	0.000
189	A	185	SER	0	-0.045	-0.019	25.370	0.012	0.012	0.000	0.000	0.000	0.000
190	A	186	ILE	0	-0.006	0.003	19.637	0.015	0.015	0.000	0.000	0.000	0.000
191	A	187	PRO	0	-0.019	0.006	20.305	-0.018	-0.018	0.000	0.000	0.000	0.000
192	A	188	ALA	0	0.020	0.000	20.246	0.005	0.005	0.000	0.000	0.000	0.000
193	A	189	ARG	1	0.832	0.914	16.931	0.122	0.122	0.000	0.000	0.000	0.000
194	A	190	TYR	0	0.053	0.023	21.275	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	191	PHE	0	0.029	0.012	16.326	-0.007	-0.007	0.000	0.000	0.000	0.000
196	A	192	THR	0	0.015	0.002	21.425	0.009	0.009	0.000	0.000	0.000	0.000
197	A	193	GLY	0	0.038	0.001	20.563	-0.023	-0.023	0.000	0.000	0.000	0.000
198	A	194	TYR	0	0.014	0.002	20.812	0.033	0.033	0.000	0.000	0.000	0.000
199	A	195	ALA	0	0.024	-0.002	18.815	-0.036	-0.036	0.000	0.000	0.000	0.000
200	A	196	PHE	0	-0.021	-0.002	15.376	0.034	0.034	0.000	0.000	0.000	0.000
201	A	197	LYS	1	0.902	0.932	16.564	0.440	0.440	0.000	0.000	0.000	0.000
202	A	198	LEU	0	0.013	0.031	19.877	0.031	0.031	0.000	0.000	0.000	0.000
203	A	199	ASN	0	-0.037	0.001	22.439	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	200	PRO	0	0.003	-0.015	25.482	0.018	0.018	0.000	0.000	0.000	0.000
205	A	201	PRO	0	-0.007	-0.002	25.671	0.001	0.001	0.000	0.000	0.000	0.000
206	A	202	ASP	-1	-0.868	-0.937	25.611	-0.149	-0.149	0.000	0.000	0.000	0.000
207	A	203	PHE	0	-0.059	-0.046	24.975	-0.027	-0.027	0.000	0.000	0.000	0.000
208	A	204	HIS	0	-0.037	-0.030	20.206	0.016	0.016	0.000	0.000	0.000	0.000
209	A	205	ALA	0	0.000	-0.013	23.263	-0.010	-0.010	0.000	0.000	0.000	0.000
210	A	206	CYS	0	-0.054	-0.023	17.878	0.008	0.008	0.000	0.000	0.000	0.000
211	A	207	PHE	0	0.006	-0.003	19.493	0.007	0.007	0.000	0.000	0.000	0.000
212	A	208	GLU	-1	-0.734	-0.838	15.652	-0.257	-0.257	0.000	0.000	0.000	0.000
213	A	209	ALA	0	0.016	0.000	16.173	0.011	0.011	0.000	0.000	0.000	0.000
214	A	210	TYR	0	0.002	0.004	15.394	0.009	0.009	0.000	0.000	0.000	0.000
215	A	211	ILE	0	-0.010	-0.015	13.560	0.021	0.021	0.000	0.000	0.000	0.000
216	A	212	GLY	0	0.083	0.045	13.172	0.001	0.001	0.000	0.000	0.000	0.000
217	A	213	GLY	0	-0.032	-0.011	13.132	0.041	0.041	0.000	0.000	0.000	0.000
218	A	214	ASN	0	-0.022	-0.001	10.072	-0.079	-0.079	0.000	0.000	0.000	0.000
219	A	215	TRP	0	0.024	0.014	12.446	0.024	0.024	0.000	0.000	0.000	0.000
220	A	216	ILE	0	-0.025	0.014	9.558	-0.110	-0.110	0.000	0.000	0.000	0.000
221	A	217	ILE	0	0.005	0.006	11.754	0.037	0.037	0.000	0.000	0.000	0.000
222	A	218	PHE	0	0.024	0.008	13.775	0.083	0.083	0.000	0.000	0.000	0.000
223	A	219	ASP	-1	-0.716	-0.851	16.428	-0.149	-0.149	0.000	0.000	0.000	0.000
224	A	220	ALA	0	-0.026	-0.007	18.941	0.017	0.017	0.000	0.000	0.000	0.000
225	A	221	THR	0	-0.017	-0.032	21.697	0.004	0.004	0.000	0.000	0.000	0.000
226	A	222	ARG	1	0.819	0.897	19.040	-0.128	-0.128	0.000	0.000	0.000	0.000
227	A	223	LEU	0	0.018	0.021	19.905	-0.009	-0.009	0.000	0.000	0.000	0.000
228	A	224	VAL	0	-0.012	-0.001	17.511	-0.028	-0.028	0.000	0.000	0.000	0.000
229	A	225	PRO	0	-0.028	0.011	13.032	0.037	0.037	0.000	0.000	0.000	0.000
230	A	226	LEU	0	0.036	0.006	11.705	-0.057	-0.057	0.000	0.000	0.000	0.000
231	A	227	ASN	0	0.001	-0.017	8.870	0.263	0.263	0.000	0.000	0.000	0.000
232	A	228	GLY	0	0.010	-0.003	11.123	-0.152	-0.152	0.000	0.000	0.000	0.000
233	A	229	LEU	0	-0.031	-0.001	14.209	0.071	0.071	0.000	0.000	0.000	0.000
234	A	230	VAL	0	-0.003	0.004	15.080	-0.081	-0.081	0.000	0.000	0.000	0.000
235	A	231	LYS	1	0.839	0.928	16.358	0.385	0.385	0.000	0.000	0.000	0.000
236	A	232	ILE	0	-0.020	0.004	19.218	-0.009	-0.009	0.000	0.000	0.000	0.000
237	A	233	ALA	0	0.013	-0.001	22.990	0.012	0.012	0.000	0.000	0.000	0.000
238	A	234	THR	0	-0.047	-0.021	19.293	-0.015	-0.015	0.000	0.000	0.000	0.000
239	A	235	GLY	0	0.010	0.012	22.723	0.005	0.005	0.000	0.000	0.000	0.000
240	A	236	ARG	1	0.869	0.931	24.705	0.013	0.013	0.000	0.000	0.000	0.000
241	A	237	ASP	-1	-0.760	-0.870	26.899	-0.023	-0.023	0.000	0.000	0.000	0.000
242	A	238	ALA	0	0.029	0.009	28.184	-0.008	-0.008	0.000	0.000	0.000	0.000
243	A	239	ALA	0	-0.069	-0.023	29.973	-0.006	-0.006	0.000	0.000	0.000	0.000
244	A	240	ASP	-1	-0.880	-0.931	28.585	-0.057	-0.057	0.000	0.000	0.000	0.000
245	A	241	ALA	0	-0.031	-0.025	27.215	-0.011	-0.011	0.000	0.000	0.000	0.000
246	A	242	ALA	0	-0.007	0.010	29.205	-0.008	-0.008	0.000	0.000	0.000	0.000
247	A	243	VAL	0	0.048	0.024	29.299	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	244	ALA	0	0.023	-0.006	31.577	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	245	SER	0	-0.053	-0.008	35.273	0.009	0.009	0.000	0.000	0.000	0.000
250	A	246	ILE	0	-0.009	-0.010	37.733	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	247	PHE	0	-0.019	-0.006	39.616	0.006	0.006	0.000	0.000	0.000	0.000
252	A	248	GLY	0	0.042	0.010	44.304	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	249	ASN	0	-0.064	-0.029	46.603	0.002	0.002	0.000	0.000	0.000	0.000
254	A	250	ALA	0	0.050	0.021	43.900	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	251	SER	0	-0.015	0.004	42.944	0.001	0.001	0.000	0.000	0.000	0.000
256	A	252	SER	0	0.017	0.010	38.647	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	253	THR	0	-0.050	-0.020	40.679	0.005	0.005	0.000	0.000	0.000	0.000
258	A	254	ASN	0	0.016	-0.002	37.975	0.003	0.003	0.000	0.000	0.000	0.000
259	A	255	MET	0	0.025	0.017	32.202	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	256	HIS	0	-0.065	-0.037	32.110	0.009	0.009	0.000	0.000	0.000	0.000
261	A	257	VAL	0	-0.001	0.002	25.829	-0.006	-0.006	0.000	0.000	0.000	0.000
262	A	258	GLU	-1	-0.890	-0.943	24.742	-0.328	-0.328	0.000	0.000	0.000	0.000
263	A	259	CYS	0	-0.076	-0.038	19.279	-0.028	-0.028	0.000	0.000	0.000	0.000
264	A	260	ALA	0	0.034	0.024	20.829	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	261	SER	0	-0.004	-0.002	15.458	-0.058	-0.058	0.000	0.000	0.000	0.000
266	A	262	LEU	0	-0.064	-0.046	16.972	0.070	0.070	0.000	0.000	0.000	0.000
267	A	263	ASP	-1	-0.856	-0.910	12.902	-1.307	-1.307	0.000	0.000	0.000	0.000
268	A	264	THR	0	-0.037	-0.051	14.985	0.067	0.067	0.000	0.000	0.000	0.000
269	A	265	ASP	-1	-0.915	-0.939	11.319	-1.070	-1.070	0.000	0.000	0.000	0.000
270	A	266	PHE	0	-0.022	-0.006	10.489	-0.268	-0.268	0.000	0.000	0.000	0.000
271	A	267	THR	0	0.008	0.001	7.600	0.011	0.011	0.000	0.000	0.000	0.000
272	A	268	PRO	0	-0.068	-0.017	9.217	-0.118	-0.118	0.000	0.000	0.000	0.000
273	A	269	PHE	0	0.000	-0.004	5.037	0.378	0.378	0.000	0.000	0.000	0.000
274	A	270	TRP	0	0.035	0.007	10.108	-0.089	-0.089	0.000	0.000	0.000	0.000
275	A	271	TYR	0	-0.039	-0.035	9.587	0.190	0.190	0.000	0.000	0.000	0.000
276	A	272	ASP	-1	-0.825	-0.916	11.958	0.669	0.669	0.000	0.000	0.000	0.000
277	A	273	LYS	1	0.812	0.915	13.764	-0.265	-0.265	0.000	0.000	0.000	0.000
278	A	274	ASN	0	0.012	-0.009	15.739	-0.027	-0.027	0.000	0.000	0.000	0.000
279	A	275	SER	0	-0.095	-0.032	9.952	0.219	0.219	0.000	0.000	0.000	0.000
280	A	276	LEU	0	0.019	0.014	11.490	-0.117	-0.117	0.000	0.000	0.000	0.000
281	A	277	LYS	1	0.949	0.975	4.376	-6.692	-6.570	-0.001	-0.009	-0.112	0.000
282	A	278	GLY	0	0.055	0.044	7.610	-0.089	-0.089	0.000	0.000	0.000	0.000
283	A	279	LEU	0	-0.011	0.005	6.858	-0.199	-0.199	0.000	0.000	0.000	0.000
284	A	280	SER	0	0.000	-0.020	7.680	0.188	0.188	0.000	0.000	0.000	0.000
285	A	281	PHE	0	0.024	0.006	8.778	-0.331	-0.331	0.000	0.000	0.000	0.000
286	A	282	GLN	0	-0.028	-0.026	8.975	0.132	0.132	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-3:GLN)