FMO DATABASE

FMODB ID: LNV29

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4091567.883408
FMO2-HF: Nuclear repulsion	3978914.41434
FMO2-HF: Total energy	-112653.469068
FMO2-MP2: Total energy	-112982.724894

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.
-16.315	-9.752	2.95	-4.07	-5.44	-0.026

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 : -0.028 / q_NPA : -0.015

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	-0.048	-0.021	3.122	-3.218	-0.575	0.119	-1.307	-1.454	-0.004
4	A	0	ALA	0	0.037	0.020	5.000	0.808	0.827	-0.001	-0.003	-0.014	0.000
5	A	1	MET	0	-0.019	0.023	8.813	-0.294	-0.294	0.000	0.000	0.000	0.000
6	A	2	LYS	1	0.862	0.931	11.772	0.935	0.935	0.000	0.000	0.000	0.000
7	A	3	PHE	0	0.014	0.001	13.647	0.019	0.019	0.000	0.000	0.000	0.000
8	A	4	LYS	1	0.945	0.980	18.248	0.343	0.343	0.000	0.000	0.000	0.000
9	A	5	ILE	0	-0.009	-0.007	20.867	0.008	0.008	0.000	0.000	0.000	0.000
10	A	6	HIS	1	0.804	0.863	23.553	0.213	0.213	0.000	0.000	0.000	0.000
11	A	7	SER	0	0.041	0.018	27.243	0.008	0.008	0.000	0.000	0.000	0.000
12	A	8	ASP	-1	-0.867	-0.909	29.818	-0.150	-0.150	0.000	0.000	0.000	0.000
13	A	9	ILE	0	0.032	0.024	33.579	0.005	0.005	0.000	0.000	0.000	0.000
14	A	10	THR	0	0.009	0.007	36.278	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	11	TYR	0	-0.002	-0.012	37.668	0.003	0.003	0.000	0.000	0.000	0.000
16	A	12	GLN	0	-0.018	-0.013	42.507	0.003	0.003	0.000	0.000	0.000	0.000
17	A	13	VAL	0	0.000	-0.011	45.301	0.002	0.002	0.000	0.000	0.000	0.000
18	A	14	MET	0	0.000	-0.021	47.623	0.001	0.001	0.000	0.000	0.000	0.000
19	A	15	SER	0	-0.036	-0.009	50.035	0.004	0.004	0.000	0.000	0.000	0.000
20	A	16	PRO	0	0.020	0.028	49.585	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	17	THR	0	-0.011	-0.011	44.141	0.003	0.003	0.000	0.000	0.000	0.000
22	A	18	THR	0	-0.043	-0.013	42.132	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	19	PHE	0	-0.005	-0.008	38.983	0.003	0.003	0.000	0.000	0.000	0.000
24	A	20	ILE	0	0.000	-0.009	34.975	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	21	PHE	0	-0.013	-0.010	33.335	0.003	0.003	0.000	0.000	0.000	0.000
26	A	22	ASN	0	0.018	0.000	27.015	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	23	VAL	0	0.029	0.015	28.122	0.000	0.000	0.000	0.000	0.000	0.000
28	A	24	HIS	0	0.007	0.026	26.779	-0.017	-0.017	0.000	0.000	0.000	0.000
29	A	25	ALA	0	0.038	0.026	21.324	0.002	0.002	0.000	0.000	0.000	0.000
30	A	26	LEU	0	-0.013	-0.002	20.420	0.014	0.014	0.000	0.000	0.000	0.000
31	A	27	ARG	1	0.907	0.969	20.648	0.202	0.202	0.000	0.000	0.000	0.000
32	A	28	THR	0	-0.011	-0.004	16.226	0.022	0.022	0.000	0.000	0.000	0.000
33	A	29	GLU	-1	-0.815	-0.913	14.301	-0.351	-0.351	0.000	0.000	0.000	0.000
34	A	30	SER	0	-0.112	-0.057	11.894	-0.054	-0.054	0.000	0.000	0.000	0.000
35	A	31	GLN	0	-0.058	-0.039	13.812	-0.157	-0.157	0.000	0.000	0.000	0.000
36	A	32	HIS	0	-0.003	-0.007	15.681	0.035	0.035	0.000	0.000	0.000	0.000
37	A	33	ILE	0	-0.033	-0.016	18.451	-0.035	-0.035	0.000	0.000	0.000	0.000
38	A	34	LEU	0	-0.081	-0.040	18.625	0.022	0.022	0.000	0.000	0.000	0.000
39	A	35	ASP	-1	-0.934	-0.969	22.367	-0.250	-0.250	0.000	0.000	0.000	0.000
40	A	36	GLU	-1	-0.761	-0.867	25.059	-0.251	-0.251	0.000	0.000	0.000	0.000
41	A	37	SER	0	-0.024	-0.002	27.529	0.018	0.018	0.000	0.000	0.000	0.000
42	A	38	LEU	0	0.023	0.003	31.005	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	39	ILE	0	-0.018	-0.001	33.177	0.008	0.008	0.000	0.000	0.000	0.000
44	A	40	VAL	0	-0.004	-0.005	36.543	0.000	0.000	0.000	0.000	0.000	0.000
45	A	41	THR	0	-0.059	0.009	39.266	0.001	0.001	0.000	0.000	0.000	0.000
46	A	42	PRO	0	0.059	-0.004	42.288	0.001	0.001	0.000	0.000	0.000	0.000
47	A	43	PRO	0	0.011	0.006	42.575	0.000	0.000	0.000	0.000	0.000	0.000
48	A	44	ILE	0	-0.016	-0.007	42.495	0.006	0.006	0.000	0.000	0.000	0.000
49	A	45	GLU	-1	-0.991	-0.989	42.002	-0.080	-0.080	0.000	0.000	0.000	0.000
50	A	46	ILE	0	-0.023	-0.020	36.430	0.002	0.002	0.000	0.000	0.000	0.000
51	A	47	GLU	-1	-0.851	-0.925	37.912	-0.082	-0.082	0.000	0.000	0.000	0.000
52	A	48	GLU	-1	-0.826	-0.900	30.107	-0.160	-0.160	0.000	0.000	0.000	0.000
53	A	49	PHE	0	-0.037	-0.016	33.807	0.007	0.007	0.000	0.000	0.000	0.000
54	A	50	SER	0	0.017	-0.011	29.020	-0.010	-0.010	0.000	0.000	0.000	0.000
55	A	51	TYR	0	-0.003	-0.006	30.179	0.008	0.008	0.000	0.000	0.000	0.000
56	A	52	ASN	0	0.023	-0.011	30.297	-0.010	-0.010	0.000	0.000	0.000	0.000
57	A	53	SER	0	-0.019	-0.006	26.322	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	54	GLY	0	0.033	0.027	25.642	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	55	THR	0	-0.064	-0.033	22.454	-0.012	-0.012	0.000	0.000	0.000	0.000
60	A	56	SER	0	0.036	-0.001	24.235	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	57	ARG	1	0.695	0.838	25.569	0.211	0.211	0.000	0.000	0.000	0.000
62	A	58	PHE	0	-0.006	0.008	28.857	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	59	VAL	0	0.017	0.008	32.128	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	60	ARG	1	0.833	0.922	34.739	0.076	0.076	0.000	0.000	0.000	0.000
65	A	61	LEU	0	0.041	0.034	38.352	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	62	LYS	1	0.956	0.975	41.457	0.061	0.061	0.000	0.000	0.000	0.000
67	A	63	ALA	0	0.014	0.009	44.899	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	64	THR	0	0.023	0.004	46.658	0.002	0.002	0.000	0.000	0.000	0.000
69	A	65	GLU	-1	-0.891	-0.956	49.903	-0.048	-0.048	0.000	0.000	0.000	0.000
70	A	66	ASN	0	-0.042	-0.024	52.066	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	67	THR	0	-0.029	0.005	48.412	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	68	THR	0	-0.016	-0.015	45.747	0.000	0.000	0.000	0.000	0.000	0.000
73	A	69	PHE	0	0.014	0.011	39.449	0.000	0.000	0.000	0.000	0.000	0.000
74	A	70	SER	0	-0.009	0.007	38.687	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	71	MET	0	-0.004	-0.008	33.537	0.001	0.001	0.000	0.000	0.000	0.000
76	A	72	SER	0	0.018	0.008	33.613	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	73	TYR	0	0.010	-0.009	25.435	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	74	THR	0	-0.016	0.001	27.469	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	75	ALA	0	0.031	0.025	24.119	0.008	0.008	0.000	0.000	0.000	0.000
80	A	76	THR	0	-0.031	-0.004	20.560	-0.016	-0.016	0.000	0.000	0.000	0.000
81	A	77	VAL	0	-0.026	-0.020	17.473	0.022	0.022	0.000	0.000	0.000	0.000
82	A	78	ASP	-1	-0.741	-0.841	14.420	-0.832	-0.832	0.000	0.000	0.000	0.000
83	A	79	THR	0	-0.020	-0.017	12.494	0.076	0.076	0.000	0.000	0.000	0.000
84	A	80	GLN	0	0.048	0.004	7.869	-0.350	-0.350	0.000	0.000	0.000	0.000
85	A	81	TYR	0	-0.017	-0.004	5.199	0.032	0.032	0.000	0.000	0.000	0.000
86	A	82	LYS	1	0.951	0.977	4.253	-1.653	-1.497	-0.001	-0.058	-0.097	0.000
87	A	83	VAL	0	-0.032	-0.027	2.138	0.413	2.065	1.552	-1.061	-2.142	0.001
88	A	84	ILE	0	-0.011	-0.013	2.382	-6.075	-4.031	1.282	-1.639	-1.687	-0.023
89	A	85	ASP	-1	-0.840	-0.915	5.052	1.667	1.716	-0.001	-0.002	-0.046	0.000
90	A	86	GLN	0	0.072	0.012	7.310	-0.167	-0.167	0.000	0.000	0.000	0.000
91	A	87	ARG	1	0.832	0.901	9.405	-1.343	-1.343	0.000	0.000	0.000	0.000
92	A	88	GLN	0	-0.028	-0.015	12.634	-0.050	-0.050	0.000	0.000	0.000	0.000
93	A	89	GLU	-1	-0.894	-0.930	12.568	0.433	0.433	0.000	0.000	0.000	0.000
94	A	90	LEU	0	-0.049	-0.040	15.378	-0.020	-0.020	0.000	0.000	0.000	0.000
95	A	91	GLU	-1	-0.903	-0.938	19.006	0.232	0.232	0.000	0.000	0.000	0.000
96	A	92	THR	0	-0.057	-0.023	19.113	0.012	0.012	0.000	0.000	0.000	0.000
97	A	93	VAL	0	0.016	0.001	17.698	0.002	0.002	0.000	0.000	0.000	0.000
98	A	94	PRO	0	0.015	0.012	20.471	-0.020	-0.020	0.000	0.000	0.000	0.000
99	A	95	VAL	0	0.046	0.008	24.056	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	96	VAL	0	-0.069	-0.043	26.119	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	97	ASP	-1	-0.896	-0.950	22.650	0.176	0.176	0.000	0.000	0.000	0.000
102	A	98	LEU	0	-0.118	-0.036	20.734	0.001	0.001	0.000	0.000	0.000	0.000
103	A	99	ASP	-1	-0.840	-0.902	20.667	0.093	0.093	0.000	0.000	0.000	0.000
104	A	100	GLY	0	-0.028	-0.035	23.523	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	101	ASP	-1	-0.930	-0.977	22.023	0.016	0.016	0.000	0.000	0.000	0.000
106	A	102	ILE	0	0.027	0.010	19.310	-0.012	-0.012	0.000	0.000	0.000	0.000
107	A	103	ILE	0	0.008	0.012	22.860	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	104	PRO	0	-0.009	-0.008	25.817	0.002	0.002	0.000	0.000	0.000	0.000
109	A	105	PHE	0	-0.073	-0.033	23.121	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	106	LEU	0	0.043	0.021	24.432	0.008	0.008	0.000	0.000	0.000	0.000
111	A	107	PHE	0	-0.080	-0.027	26.601	0.004	0.004	0.000	0.000	0.000	0.000
112	A	108	PRO	0	0.009	0.010	29.423	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	109	SER	0	-0.057	-0.056	30.173	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	110	ARG	1	0.904	0.961	32.173	0.002	0.002	0.000	0.000	0.000	0.000
115	A	111	TYR	0	-0.065	-0.043	31.290	0.002	0.002	0.000	0.000	0.000	0.000
116	A	112	CYS	0	-0.005	0.011	28.709	0.003	0.003	0.000	0.000	0.000	0.000
117	A	113	GLN	0	0.050	0.018	30.957	0.006	0.006	0.000	0.000	0.000	0.000
118	A	114	SER	0	0.072	0.025	29.390	0.001	0.001	0.000	0.000	0.000	0.000
119	A	115	ASP	-1	-0.910	-0.956	31.418	0.056	0.056	0.000	0.000	0.000	0.000
120	A	116	LYS	1	0.933	0.966	34.449	-0.037	-0.037	0.000	0.000	0.000	0.000
121	A	117	LEU	0	0.007	0.002	31.531	0.001	0.001	0.000	0.000	0.000	0.000
122	A	118	GLN	0	-0.009	-0.006	31.983	0.012	0.012	0.000	0.000	0.000	0.000
123	A	119	LYS	1	0.954	0.968	32.518	-0.079	-0.079	0.000	0.000	0.000	0.000
124	A	120	LEU	0	0.009	0.018	31.533	0.006	0.006	0.000	0.000	0.000	0.000
125	A	121	ALA	0	0.085	0.041	28.392	0.007	0.007	0.000	0.000	0.000	0.000
126	A	122	TYR	0	0.017	0.006	29.185	0.011	0.011	0.000	0.000	0.000	0.000
127	A	123	LYS	1	0.783	0.879	30.758	-0.113	-0.113	0.000	0.000	0.000	0.000
128	A	124	GLU	-1	-0.900	-0.941	29.602	0.135	0.135	0.000	0.000	0.000	0.000
129	A	125	PHE	0	0.039	0.014	25.141	0.010	0.010	0.000	0.000	0.000	0.000
130	A	126	GLY	0	-0.016	-0.010	25.884	0.017	0.017	0.000	0.000	0.000	0.000
131	A	127	LYS	1	0.907	0.948	27.433	-0.164	-0.164	0.000	0.000	0.000	0.000
132	A	128	ILE	0	-0.054	-0.007	21.366	0.011	0.011	0.000	0.000	0.000	0.000
133	A	129	GLU	-1	-0.913	-0.954	22.096	0.317	0.317	0.000	0.000	0.000	0.000
134	A	130	ASN	0	0.020	0.009	14.828	-0.021	-0.021	0.000	0.000	0.000	0.000
135	A	131	VAL	0	0.059	0.018	17.158	-0.019	-0.019	0.000	0.000	0.000	0.000
136	A	132	TYR	0	0.040	0.022	12.220	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	133	SER	0	-0.022	-0.020	15.592	-0.008	-0.008	0.000	0.000	0.000	0.000
138	A	134	LYS	1	0.927	0.977	17.865	-0.267	-0.267	0.000	0.000	0.000	0.000
139	A	135	VAL	0	0.023	0.009	17.345	-0.030	-0.030	0.000	0.000	0.000	0.000
140	A	136	LEU	0	0.012	0.013	15.267	-0.031	-0.031	0.000	0.000	0.000	0.000
141	A	137	ALA	0	-0.081	-0.043	18.477	-0.019	-0.019	0.000	0.000	0.000	0.000
142	A	138	ILE	0	0.006	0.015	22.044	-0.025	-0.025	0.000	0.000	0.000	0.000
143	A	139	THR	0	0.015	-0.005	18.779	-0.014	-0.014	0.000	0.000	0.000	0.000
144	A	140	ASP	-1	-0.798	-0.887	19.682	0.313	0.313	0.000	0.000	0.000	0.000
145	A	141	TRP	0	-0.037	-0.005	22.452	-0.022	-0.022	0.000	0.000	0.000	0.000
146	A	142	ILE	0	0.034	0.005	24.289	-0.014	-0.014	0.000	0.000	0.000	0.000
147	A	143	TYR	0	-0.035	-0.014	22.905	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	144	ASN	0	-0.060	-0.038	24.269	-0.021	-0.021	0.000	0.000	0.000	0.000
149	A	145	ASN	0	-0.126	-0.054	27.296	-0.015	-0.015	0.000	0.000	0.000	0.000
150	A	146	VAL	0	-0.027	0.000	28.961	-0.008	-0.008	0.000	0.000	0.000	0.000
151	A	147	GLU	-1	-0.909	-0.950	29.300	0.032	0.032	0.000	0.000	0.000	0.000
152	A	148	TYR	0	-0.005	-0.010	26.728	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	149	ILE	0	0.006	0.006	30.192	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	150	SER	0	0.000	-0.009	33.109	0.000	0.000	0.000	0.000	0.000	0.000
155	A	151	GLY	0	-0.018	-0.011	34.364	0.002	0.002	0.000	0.000	0.000	0.000
156	A	152	SER	0	-0.022	-0.009	34.829	0.003	0.003	0.000	0.000	0.000	0.000
157	A	153	THR	0	-0.025	-0.012	33.510	0.002	0.002	0.000	0.000	0.000	0.000
158	A	154	ASN	0	0.034	0.002	36.764	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	155	SER	0	-0.014	-0.012	35.575	0.004	0.004	0.000	0.000	0.000	0.000
160	A	156	GLN	0	-0.063	-0.041	36.464	0.003	0.003	0.000	0.000	0.000	0.000
161	A	157	THR	0	0.102	0.068	34.444	0.002	0.002	0.000	0.000	0.000	0.000
162	A	158	SER	0	-0.110	-0.046	33.655	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	159	ALA	0	0.059	0.022	30.267	0.003	0.003	0.000	0.000	0.000	0.000
164	A	160	PHE	0	-0.074	-0.047	32.146	0.007	0.007	0.000	0.000	0.000	0.000
165	A	161	ASP	-1	-0.779	-0.871	35.330	0.022	0.022	0.000	0.000	0.000	0.000
166	A	162	THR	0	0.057	0.022	30.832	0.002	0.002	0.000	0.000	0.000	0.000
167	A	163	ILE	0	-0.032	-0.010	31.424	0.006	0.006	0.000	0.000	0.000	0.000
168	A	164	THR	0	-0.064	-0.039	33.967	0.006	0.006	0.000	0.000	0.000	0.000
169	A	165	GLU	-1	-0.956	-0.980	36.437	0.018	0.018	0.000	0.000	0.000	0.000
170	A	166	ARG	1	0.814	0.919	33.392	-0.075	-0.075	0.000	0.000	0.000	0.000
171	A	167	ALA	0	0.076	0.036	33.256	0.001	0.001	0.000	0.000	0.000	0.000
172	A	168	GLY	0	0.012	0.008	31.824	0.000	0.000	0.000	0.000	0.000	0.000
173	A	169	VAL	0	-0.003	0.006	29.659	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	170	CYS	0	0.030	0.016	24.613	0.009	0.009	0.000	0.000	0.000	0.000
175	A	171	ARG	1	0.959	0.983	26.086	0.035	0.035	0.000	0.000	0.000	0.000
176	A	172	ASP	-1	-0.813	-0.883	28.062	0.001	0.001	0.000	0.000	0.000	0.000
177	A	173	PHE	0	0.007	-0.007	24.712	0.012	0.012	0.000	0.000	0.000	0.000
178	A	174	ALA	0	-0.038	-0.004	23.662	0.016	0.016	0.000	0.000	0.000	0.000
179	A	175	HIS	0	0.049	0.009	24.655	0.005	0.005	0.000	0.000	0.000	0.000
180	A	176	LEU	0	0.010	0.003	27.641	0.009	0.009	0.000	0.000	0.000	0.000
181	A	177	GLY	0	0.035	0.011	23.524	0.014	0.014	0.000	0.000	0.000	0.000
182	A	178	ILE	0	-0.010	0.003	23.073	0.013	0.013	0.000	0.000	0.000	0.000
183	A	179	ALA	0	-0.019	-0.007	24.606	0.008	0.008	0.000	0.000	0.000	0.000
184	A	180	LEU	0	-0.001	-0.012	25.864	0.006	0.006	0.000	0.000	0.000	0.000
185	A	181	CYS	0	-0.009	0.005	21.499	0.017	0.017	0.000	0.000	0.000	0.000
186	A	182	ARG	1	0.802	0.898	23.876	-0.030	-0.030	0.000	0.000	0.000	0.000
187	A	183	ALA	0	-0.041	-0.015	26.222	0.002	0.002	0.000	0.000	0.000	0.000
188	A	184	LEU	0	-0.109	-0.051	24.436	0.003	0.003	0.000	0.000	0.000	0.000
189	A	185	SER	0	-0.040	-0.017	25.374	0.010	0.010	0.000	0.000	0.000	0.000
190	A	186	ILE	0	-0.015	-0.001	19.585	0.014	0.014	0.000	0.000	0.000	0.000
191	A	187	PRO	0	-0.013	0.006	20.222	-0.015	-0.015	0.000	0.000	0.000	0.000
192	A	188	ALA	0	0.019	0.000	20.228	0.009	0.009	0.000	0.000	0.000	0.000
193	A	189	ARG	1	0.837	0.908	16.745	0.086	0.086	0.000	0.000	0.000	0.000
194	A	190	TYR	0	0.058	0.021	21.251	0.006	0.006	0.000	0.000	0.000	0.000
195	A	191	PHE	0	0.029	0.011	16.675	-0.012	-0.012	0.000	0.000	0.000	0.000
196	A	192	THR	0	0.022	0.007	21.335	0.010	0.010	0.000	0.000	0.000	0.000
197	A	193	GLY	0	0.041	-0.003	20.717	-0.023	-0.023	0.000	0.000	0.000	0.000
198	A	194	TYR	0	0.014	-0.005	20.874	0.031	0.031	0.000	0.000	0.000	0.000
199	A	195	ALA	0	0.029	0.001	18.970	-0.026	-0.026	0.000	0.000	0.000	0.000
200	A	196	PHE	0	-0.024	-0.003	15.531	0.020	0.020	0.000	0.000	0.000	0.000
201	A	197	LYS	1	0.896	0.930	16.156	0.322	0.322	0.000	0.000	0.000	0.000
202	A	198	LEU	0	0.009	0.031	19.912	0.031	0.031	0.000	0.000	0.000	0.000
203	A	199	ASN	0	-0.030	0.004	22.509	-0.016	-0.016	0.000	0.000	0.000	0.000
204	A	200	PRO	0	0.001	-0.016	25.554	0.018	0.018	0.000	0.000	0.000	0.000
205	A	201	PRO	0	-0.011	-0.004	25.676	0.004	0.004	0.000	0.000	0.000	0.000
206	A	202	ASP	-1	-0.875	-0.937	25.769	-0.102	-0.102	0.000	0.000	0.000	0.000
207	A	203	PHE	0	-0.056	-0.049	25.135	-0.021	-0.021	0.000	0.000	0.000	0.000
208	A	204	HIS	0	-0.041	-0.035	20.148	0.006	0.006	0.000	0.000	0.000	0.000
209	A	205	ALA	0	0.010	-0.015	23.115	-0.012	-0.012	0.000	0.000	0.000	0.000
210	A	206	CYS	0	-0.084	-0.027	17.772	0.007	0.007	0.000	0.000	0.000	0.000
211	A	207	PHE	0	0.017	-0.008	19.401	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	208	GLU	-1	-0.813	-0.887	15.285	-0.167	-0.167	0.000	0.000	0.000	0.000
213	A	209	ALA	0	0.004	-0.004	16.154	0.003	0.003	0.000	0.000	0.000	0.000
214	A	210	TYR	0	0.009	0.006	15.376	0.011	0.011	0.000	0.000	0.000	0.000
215	A	211	ILE	0	-0.001	-0.010	13.496	0.020	0.020	0.000	0.000	0.000	0.000
216	A	212	GLY	0	0.076	0.041	13.153	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	213	GLY	0	-0.029	-0.011	13.100	0.032	0.032	0.000	0.000	0.000	0.000
218	A	214	ASN	0	0.008	0.015	9.905	-0.112	-0.112	0.000	0.000	0.000	0.000
219	A	215	TRP	0	0.021	0.012	12.402	0.032	0.032	0.000	0.000	0.000	0.000
220	A	216	ILE	0	-0.033	-0.003	9.547	-0.091	-0.091	0.000	0.000	0.000	0.000
221	A	217	ILE	0	0.021	0.016	11.661	0.029	0.029	0.000	0.000	0.000	0.000
222	A	218	PHE	0	0.021	0.004	13.742	0.106	0.106	0.000	0.000	0.000	0.000
223	A	219	ASP	-1	-0.718	-0.865	16.388	-0.055	-0.055	0.000	0.000	0.000	0.000
224	A	220	ALA	0	-0.025	-0.003	18.869	0.023	0.023	0.000	0.000	0.000	0.000
225	A	221	THR	0	-0.002	-0.011	21.655	0.001	0.001	0.000	0.000	0.000	0.000
226	A	222	ARG	1	0.832	0.912	18.760	-0.211	-0.211	0.000	0.000	0.000	0.000
227	A	223	LEU	0	0.022	0.016	19.949	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	224	VAL	0	-0.018	0.001	17.505	-0.028	-0.028	0.000	0.000	0.000	0.000
229	A	225	PRO	0	-0.029	0.011	13.178	0.046	0.046	0.000	0.000	0.000	0.000
230	A	226	LEU	0	0.046	0.006	11.582	-0.070	-0.070	0.000	0.000	0.000	0.000
231	A	227	ASN	0	0.000	-0.014	8.824	0.204	0.204	0.000	0.000	0.000	0.000
232	A	228	GLY	0	0.019	0.000	11.310	-0.166	-0.166	0.000	0.000	0.000	0.000
233	A	229	LEU	0	-0.030	-0.002	14.376	0.036	0.036	0.000	0.000	0.000	0.000
234	A	230	VAL	0	0.010	0.015	15.197	-0.075	-0.075	0.000	0.000	0.000	0.000
235	A	231	LYS	1	0.936	0.985	16.369	0.329	0.329	0.000	0.000	0.000	0.000
236	A	232	ILE	0	-0.020	0.011	19.334	-0.015	-0.015	0.000	0.000	0.000	0.000
237	A	233	ALA	0	0.003	-0.002	22.994	0.006	0.006	0.000	0.000	0.000	0.000
238	A	234	THR	0	-0.039	-0.017	19.236	-0.008	-0.008	0.000	0.000	0.000	0.000
239	A	235	GLY	0	0.015	0.016	22.676	0.000	0.000	0.000	0.000	0.000	0.000
240	A	236	ARG	1	0.910	0.957	24.667	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	237	ASP	-1	-0.755	-0.871	26.871	0.005	0.005	0.000	0.000	0.000	0.000
242	A	238	ALA	0	0.016	0.001	28.155	-0.009	-0.009	0.000	0.000	0.000	0.000
243	A	239	ALA	0	-0.074	-0.024	29.945	-0.007	-0.007	0.000	0.000	0.000	0.000
244	A	240	ASP	-1	-0.872	-0.930	28.606	-0.035	-0.035	0.000	0.000	0.000	0.000
245	A	241	ALA	0	-0.043	-0.032	27.136	-0.011	-0.011	0.000	0.000	0.000	0.000
246	A	242	ALA	0	-0.019	0.002	29.112	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	243	VAL	0	0.054	0.029	29.515	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	244	ALA	0	0.020	-0.009	31.662	-0.006	-0.006	0.000	0.000	0.000	0.000
249	A	245	SER	0	-0.058	-0.010	35.372	0.009	0.009	0.000	0.000	0.000	0.000
250	A	246	ILE	0	-0.005	-0.011	37.684	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	247	PHE	0	-0.023	-0.007	39.671	0.005	0.005	0.000	0.000	0.000	0.000
252	A	248	GLY	0	0.049	0.014	44.264	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	249	ASN	0	-0.078	-0.038	46.590	0.003	0.003	0.000	0.000	0.000	0.000
254	A	250	ALA	0	0.051	0.023	44.046	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	251	SER	0	-0.012	0.006	43.108	0.001	0.001	0.000	0.000	0.000	0.000
256	A	252	SER	0	0.008	0.004	38.802	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	253	THR	0	-0.058	-0.022	40.820	0.004	0.004	0.000	0.000	0.000	0.000
258	A	254	ASN	0	0.003	-0.011	38.122	0.001	0.001	0.000	0.000	0.000	0.000
259	A	255	MET	0	0.042	0.025	32.309	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	256	HIS	0	-0.066	-0.026	32.215	0.009	0.009	0.000	0.000	0.000	0.000
261	A	257	VAL	0	0.006	0.007	25.925	-0.008	-0.008	0.000	0.000	0.000	0.000
262	A	258	GLU	-1	-0.885	-0.938	24.922	-0.262	-0.262	0.000	0.000	0.000	0.000
263	A	259	CYS	0	-0.077	-0.042	19.387	-0.028	-0.028	0.000	0.000	0.000	0.000
264	A	260	ALA	0	0.029	0.023	21.025	0.004	0.004	0.000	0.000	0.000	0.000
265	A	261	SER	0	-0.001	-0.001	15.553	-0.050	-0.050	0.000	0.000	0.000	0.000
266	A	262	LEU	0	-0.062	-0.045	17.070	0.057	0.057	0.000	0.000	0.000	0.000
267	A	263	ASP	-1	-0.862	-0.919	12.755	-1.226	-1.226	0.000	0.000	0.000	0.000
268	A	264	THR	0	-0.049	-0.051	15.026	0.076	0.076	0.000	0.000	0.000	0.000
269	A	265	ASP	-1	-0.921	-0.944	11.203	-1.038	-1.038	0.000	0.000	0.000	0.000
270	A	266	PHE	0	-0.016	-0.006	10.545	-0.205	-0.205	0.000	0.000	0.000	0.000
271	A	267	THR	0	0.004	-0.008	7.596	-0.006	-0.006	0.000	0.000	0.000	0.000
272	A	268	PRO	0	-0.069	-0.012	9.243	-0.022	-0.022	0.000	0.000	0.000	0.000
273	A	269	PHE	0	0.003	-0.007	5.018	0.442	0.442	0.000	0.000	0.000	0.000
274	A	270	TRP	0	0.036	0.007	10.283	-0.136	-0.136	0.000	0.000	0.000	0.000
275	A	271	TYR	0	-0.056	-0.044	9.664	0.231	0.231	0.000	0.000	0.000	0.000
276	A	272	ASP	-1	-0.898	-0.952	12.020	0.599	0.599	0.000	0.000	0.000	0.000
277	A	273	LYS	1	0.832	0.911	13.855	-0.315	-0.315	0.000	0.000	0.000	0.000
278	A	274	ASN	0	0.021	-0.003	15.928	-0.024	-0.024	0.000	0.000	0.000	0.000
279	A	275	SER	0	-0.070	-0.022	10.073	0.192	0.192	0.000	0.000	0.000	0.000
280	A	276	LEU	0	0.030	0.021	11.741	-0.093	-0.093	0.000	0.000	0.000	0.000
281	A	277	LYS	1	0.946	0.972	5.204	-4.927	-4.927	0.000	0.000	0.000	0.000
282	A	278	GLY	0	0.046	0.036	7.640	-0.049	-0.049	0.000	0.000	0.000	0.000
283	A	279	LEU	0	-0.004	0.009	6.876	-0.165	-0.165	0.000	0.000	0.000	0.000
284	A	280	SER	0	0.000	-0.006	7.653	0.119	0.119	0.000	0.000	0.000	0.000
285	A	281	PHE	0	0.025	0.008	8.725	-0.321	-0.321	0.000	0.000	0.000	0.000
286	A	282	GLN	0	-0.044	-0.039	9.072	0.100	0.100	0.000	0.000	0.000	0.000

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