FMO DATABASE

FMODB ID: R1JN8

Calculation Name: 1B77-A-Xray308

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1B77

Chain ID: A

ChEMBL ID:

UniProt ID: O80164

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	228
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2602965.222816
FMO2-HF: Nuclear repulsion	2514816.648982
FMO2-HF: Total energy	-88148.573834
FMO2-MP2: Total energy	-88405.732604

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.
-357.752	-359.175	59.415	-25.827	-32.165	-0.26

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 : 1 / q_Mulliken : 0.705 / q_NPA : 0.856

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	LEU	0	-0.007	0.002	2.092	2.866	2.604	6.247	-1.692	-4.293	-0.004
4	A	4	SER	0	0.045	0.016	4.169	4.190	4.329	0.002	-0.043	-0.099	0.000
5	A	5	LYS	1	1.009	0.967	7.817	20.144	20.144	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.899	-0.934	10.641	-18.217	-18.217	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.026	-0.038	4.867	2.107	2.107	0.000	0.000	0.000	0.000
8	A	8	ILE	0	-0.027	-0.012	7.167	1.399	1.399	0.000	0.000	0.000	0.000
9	A	9	ALA	0	-0.024	-0.014	8.894	1.371	1.371	0.000	0.000	0.000	0.000
10	A	10	ILE	0	0.023	0.015	10.201	1.139	1.139	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.007	-0.002	5.098	0.950	0.950	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.940	0.970	9.781	17.417	17.417	0.000	0.000	0.000	0.000
13	A	13	ASN	0	-0.013	0.022	12.912	0.861	0.861	0.000	0.000	0.000	0.000
14	A	14	PHE	0	0.053	0.040	11.085	0.772	0.772	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.018	0.023	12.940	0.669	0.669	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.111	-0.068	14.425	0.909	0.909	0.000	0.000	0.000	0.000
17	A	17	ILE	0	-0.068	-0.048	16.492	0.891	0.891	0.000	0.000	0.000	0.000
18	A	18	ASN	0	-0.066	-0.052	15.551	0.649	0.649	0.000	0.000	0.000	0.000
19	A	19	SER	0	0.027	0.026	15.149	-0.453	-0.453	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.015	0.018	13.722	-0.681	-0.681	0.000	0.000	0.000	0.000
21	A	21	ILE	0	-0.050	-0.031	8.723	0.324	0.324	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.015	-0.003	10.521	-0.409	-0.409	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.022	-0.001	3.743	0.121	0.405	0.007	-0.043	-0.248	0.000
24	A	24	SER	0	-0.005	-0.021	7.225	0.594	0.594	0.000	0.000	0.000	0.000
25	A	25	GLN	0	-0.061	-0.046	6.600	-2.135	-2.135	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.021	0.031	6.690	3.517	3.517	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.917	0.970	6.111	25.374	25.374	0.000	0.000	0.000	0.000
28	A	28	PHE	0	-0.022	-0.017	7.816	1.979	1.979	0.000	0.000	0.000	0.000
29	A	29	ILE	0	0.012	0.026	6.120	-1.183	-1.183	0.000	0.000	0.000	0.000
30	A	30	MET	0	-0.001	0.002	8.968	1.802	1.802	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.010	-0.002	11.755	-0.337	-0.337	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.948	0.970	14.154	12.219	12.219	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.009	0.036	17.860	-0.212	-0.212	0.000	0.000	0.000	0.000
34	A	34	VAL	0	0.066	0.029	20.251	0.197	0.197	0.000	0.000	0.000	0.000
35	A	35	ASN	0	0.004	0.019	22.080	0.025	0.025	0.000	0.000	0.000	0.000
36	A	36	GLY	0	-0.072	-0.044	22.921	0.299	0.299	0.000	0.000	0.000	0.000
37	A	37	THR	0	0.017	-0.016	23.938	-0.038	-0.038	0.000	0.000	0.000	0.000
38	A	38	THR	0	0.044	0.022	19.801	0.252	0.252	0.000	0.000	0.000	0.000
39	A	39	TYR	0	-0.072	-0.075	16.646	-0.436	-0.436	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.018	0.005	15.269	0.380	0.380	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.847	-0.898	13.245	-15.119	-15.119	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.024	0.000	11.383	0.739	0.739	0.000	0.000	0.000	0.000
43	A	43	ASN	0	0.002	0.016	10.741	-1.536	-1.536	0.000	0.000	0.000	0.000
44	A	44	ILE	0	-0.009	-0.005	4.862	0.691	0.691	0.000	0.000	0.000	0.000
45	A	45	SER	0	-0.011	-0.021	8.761	-0.498	-0.498	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.788	-0.850	3.530	-36.580	-36.388	0.007	-0.036	-0.163	0.000
47	A	47	GLU	-1	-0.880	-0.968	4.444	-29.437	-29.219	0.000	-0.057	-0.161	0.000
48	A	48	ILE	0	-0.071	-0.030	2.312	-17.554	-15.156	5.660	-2.865	-5.193	-0.015
49	A	49	ASP	-1	-0.797	-0.908	1.960	-118.011	-113.521	9.876	-6.245	-8.121	-0.104
50	A	50	PHE	0	-0.029	-0.022	1.937	4.337	5.022	2.689	-0.999	-2.374	-0.003
51	A	51	ASP	-1	-0.842	-0.910	5.468	-25.501	-25.331	0.000	-0.009	-0.161	0.000
52	A	52	VAL	0	-0.014	-0.010	5.992	0.680	0.680	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.004	0.006	8.531	0.252	0.252	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.004	0.000	7.298	-0.058	-0.058	0.000	0.000	0.000	0.000
55	A	55	TYR	0	0.012	0.002	11.469	0.857	0.857	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.844	-0.919	14.233	-15.024	-15.024	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.024	0.008	8.474	-0.824	-0.824	0.000	0.000	0.000	0.000
58	A	58	ASN	0	0.048	0.009	11.479	-1.126	-1.126	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.028	-0.028	13.933	-0.131	-0.131	0.000	0.000	0.000	0.000
60	A	60	PHE	0	0.023	0.019	5.999	-0.216	-0.216	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.003	-0.012	7.897	-0.938	-0.938	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.070	-0.037	10.587	0.112	0.112	0.000	0.000	0.000	0.000
63	A	63	ILE	0	0.019	0.041	11.044	0.487	0.487	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.004	0.002	6.416	-0.368	-0.368	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.144	-0.086	10.457	0.303	0.303	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.043	-0.027	13.383	1.116	1.116	0.000	0.000	0.000	0.000
67	A	67	VAL	0	-0.047	-0.003	10.038	0.415	0.415	0.000	0.000	0.000	0.000
68	A	68	SER	0	-0.027	-0.056	11.810	1.093	1.093	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.933	-0.968	10.556	-24.179	-24.179	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.996	-0.998	8.705	-31.495	-31.495	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.002	0.005	7.611	-3.519	-3.519	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.870	-0.905	1.705	-113.636	-118.087	13.596	-5.557	-3.588	-0.066
73	A	73	ILE	0	-0.003	-0.010	1.914	11.682	10.256	7.388	-2.275	-3.686	-0.004
74	A	74	SER	0	-0.025	-0.004	1.735	-37.209	-41.228	13.943	-5.951	-3.973	-0.064
75	A	75	MET	0	0.018	0.015	4.228	8.294	8.453	0.000	-0.055	-0.105	0.000
76	A	76	HIS	0	-0.024	-0.013	7.602	-1.023	-1.023	0.000	0.000	0.000	0.000
77	A	77	THR	0	-0.013	-0.029	10.595	1.329	1.329	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.884	-0.951	13.893	-19.874	-19.874	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.009	0.008	12.619	1.085	1.085	0.000	0.000	0.000	0.000
80	A	80	ASN	0	-0.005	0.001	11.738	-0.561	-0.561	0.000	0.000	0.000	0.000
81	A	81	ILE	0	0.008	0.012	6.048	-2.259	-2.259	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.922	0.962	7.411	32.976	32.976	0.000	0.000	0.000	0.000
83	A	83	ILE	0	0.005	0.004	6.456	-6.679	-6.679	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.035	-0.033	7.215	4.939	4.939	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.735	-0.822	8.909	-25.294	-25.294	0.000	0.000	0.000	0.000
86	A	86	THR	0	-0.038	-0.027	11.696	1.104	1.104	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.913	0.946	14.312	16.562	16.562	0.000	0.000	0.000	0.000
88	A	88	SER	0	-0.010	0.003	14.949	0.827	0.827	0.000	0.000	0.000	0.000
89	A	89	THR	0	-0.032	-0.024	11.184	-1.760	-1.760	0.000	0.000	0.000	0.000
90	A	90	VAL	0	0.021	0.028	11.609	2.013	2.013	0.000	0.000	0.000	0.000
91	A	91	TYR	0	0.000	-0.010	11.060	-2.602	-2.602	0.000	0.000	0.000	0.000
92	A	92	TRP	0	-0.004	-0.006	10.285	1.614	1.614	0.000	0.000	0.000	0.000
93	A	93	PRO	0	-0.015	-0.004	11.502	-1.150	-1.150	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.029	0.031	11.038	-0.783	-0.783	0.000	0.000	0.000	0.000
95	A	95	ALA	0	-0.047	-0.027	12.419	1.300	1.300	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.802	-0.888	14.346	-15.112	-15.112	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.974	0.960	13.953	17.995	17.995	0.000	0.000	0.000	0.000
98	A	98	SER	0	-0.087	-0.040	16.602	0.448	0.448	0.000	0.000	0.000	0.000
99	A	99	THR	0	-0.057	-0.027	17.957	0.444	0.444	0.000	0.000	0.000	0.000
100	A	100	ILE	0	0.003	0.004	13.776	0.008	0.008	0.000	0.000	0.000	0.000
101	A	101	VAL	0	-0.003	0.005	17.813	0.238	0.238	0.000	0.000	0.000	0.000
102	A	102	PHE	0	-0.020	-0.020	14.466	-0.543	-0.543	0.000	0.000	0.000	0.000
103	A	103	PRO	0	0.008	-0.001	14.655	0.681	0.681	0.000	0.000	0.000	0.000
104	A	104	ASN	0	0.010	0.000	15.810	-0.721	-0.721	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.928	0.962	17.257	11.801	11.801	0.000	0.000	0.000	0.000
106	A	106	PRO	0	0.067	0.030	15.965	0.306	0.306	0.000	0.000	0.000	0.000
107	A	107	ILE	0	-0.045	-0.010	17.638	0.658	0.658	0.000	0.000	0.000	0.000
108	A	108	GLN	0	-0.001	-0.004	20.750	-0.329	-0.329	0.000	0.000	0.000	0.000
109	A	109	PHE	0	-0.046	-0.032	23.276	0.265	0.265	0.000	0.000	0.000	0.000
110	A	110	PRO	0	0.004	0.016	25.340	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.002	0.001	28.935	-0.135	-0.135	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.037	-0.027	30.277	0.138	0.138	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.009	0.017	31.895	0.058	0.058	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.026	0.007	34.006	0.209	0.209	0.000	0.000	0.000	0.000
115	A	115	ILE	0	-0.049	-0.021	30.666	-0.311	-0.311	0.000	0.000	0.000	0.000
116	A	116	THR	0	0.032	0.031	31.634	0.235	0.235	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.960	-0.989	29.739	-9.301	-9.301	0.000	0.000	0.000	0.000
118	A	118	ILE	0	0.012	0.027	27.712	0.263	0.263	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.996	0.993	28.344	8.217	8.217	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.028	0.006	26.390	0.026	0.026	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.945	-0.976	27.647	-8.734	-8.734	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.829	-0.910	30.659	-8.275	-8.275	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.013	-0.003	24.469	0.110	0.110	0.000	0.000	0.000	0.000
124	A	124	GLN	0	-0.024	-0.021	27.837	-0.282	-0.282	0.000	0.000	0.000	0.000
125	A	125	GLN	0	0.022	0.034	28.880	0.114	0.114	0.000	0.000	0.000	0.000
126	A	126	LEU	0	0.067	0.043	30.166	0.140	0.140	0.000	0.000	0.000	0.000
127	A	127	LEU	0	0.009	-0.002	25.413	0.106	0.106	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.827	0.920	28.063	9.475	9.475	0.000	0.000	0.000	0.000
129	A	129	VAL	0	0.010	0.000	31.681	0.111	0.111	0.000	0.000	0.000	0.000
130	A	130	SER	0	0.017	-0.003	32.027	0.210	0.210	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.928	0.969	26.989	9.659	9.659	0.000	0.000	0.000	0.000
132	A	132	GLY	0	-0.023	0.001	33.554	0.108	0.108	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.037	-0.009	36.868	0.226	0.226	0.000	0.000	0.000	0.000
134	A	134	GLN	0	-0.047	-0.024	36.463	0.265	0.265	0.000	0.000	0.000	0.000
135	A	135	ILE	0	-0.022	0.005	34.883	0.100	0.100	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.789	-0.900	33.537	-7.873	-7.873	0.000	0.000	0.000	0.000
137	A	137	THR	0	-0.043	-0.011	33.355	-0.140	-0.140	0.000	0.000	0.000	0.000
138	A	138	ILE	0	0.026	0.003	30.836	0.155	0.155	0.000	0.000	0.000	0.000
139	A	139	ALA	0	0.007	0.004	34.893	-0.069	-0.069	0.000	0.000	0.000	0.000
140	A	140	ILE	0	-0.043	-0.017	31.494	0.046	0.046	0.000	0.000	0.000	0.000
141	A	141	THR	0	-0.023	-0.056	36.089	0.074	0.074	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.010	0.026	39.468	-0.136	-0.136	0.000	0.000	0.000	0.000
143	A	143	LYS	1	0.943	0.953	41.794	6.370	6.370	0.000	0.000	0.000	0.000
144	A	144	ASP	-1	-0.933	-0.969	44.360	-6.088	-6.088	0.000	0.000	0.000	0.000
145	A	145	GLY	0	0.038	0.031	45.328	0.012	0.012	0.000	0.000	0.000	0.000
146	A	146	LYS	1	0.874	0.938	41.252	6.701	6.701	0.000	0.000	0.000	0.000
147	A	147	ILE	0	0.004	0.025	35.822	0.035	0.035	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.041	-0.031	38.295	-0.054	-0.054	0.000	0.000	0.000	0.000
149	A	149	ILE	0	0.019	0.010	32.344	-0.088	-0.088	0.000	0.000	0.000	0.000
150	A	150	ASN	0	-0.020	-0.002	36.648	0.127	0.127	0.000	0.000	0.000	0.000
151	A	151	GLY	0	0.024	0.001	36.895	-0.178	-0.178	0.000	0.000	0.000	0.000
152	A	152	TYR	0	0.011	-0.012	37.583	0.192	0.192	0.000	0.000	0.000	0.000
153	A	153	ASN	0	0.046	0.026	37.850	-0.211	-0.211	0.000	0.000	0.000	0.000
154	A	154	LYS	1	0.925	0.950	38.048	7.305	7.305	0.000	0.000	0.000	0.000
155	A	155	VAL	0	-0.041	-0.015	38.734	0.146	0.146	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.959	-0.973	41.281	-6.390	-6.390	0.000	0.000	0.000	0.000
157	A	157	ASP	-1	-0.834	-0.946	42.977	-6.283	-6.283	0.000	0.000	0.000	0.000
158	A	158	SER	0	0.005	0.009	42.937	-0.114	-0.114	0.000	0.000	0.000	0.000
159	A	159	GLY	0	-0.001	-0.008	43.256	-0.064	-0.064	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.039	-0.008	38.587	0.000	0.000	0.000	0.000	0.000	0.000
161	A	161	THR	0	-0.054	-0.027	42.981	0.095	0.095	0.000	0.000	0.000	0.000
162	A	162	ARG	1	0.856	0.931	44.975	6.231	6.231	0.000	0.000	0.000	0.000
163	A	163	PRO	0	-0.008	0.020	42.145	-0.104	-0.104	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.878	0.936	40.590	6.961	6.961	0.000	0.000	0.000	0.000
165	A	165	TYR	0	-0.049	-0.079	35.368	-0.050	-0.050	0.000	0.000	0.000	0.000
166	A	166	SER	0	-0.009	0.000	39.477	0.013	0.013	0.000	0.000	0.000	0.000
167	A	167	LEU	0	0.012	0.025	33.418	0.031	0.031	0.000	0.000	0.000	0.000
168	A	168	THR	0	0.002	-0.005	37.683	0.050	0.050	0.000	0.000	0.000	0.000
169	A	169	LEU	0	-0.060	-0.027	33.167	-0.144	-0.144	0.000	0.000	0.000	0.000
170	A	170	THR	0	-0.008	-0.009	34.836	0.075	0.075	0.000	0.000	0.000	0.000
171	A	171	ASP	-1	-0.861	-0.921	37.643	-6.840	-6.840	0.000	0.000	0.000	0.000
172	A	172	TYR	0	-0.074	-0.043	39.681	-0.222	-0.222	0.000	0.000	0.000	0.000
173	A	173	ASP	-1	-0.893	-0.952	41.546	-6.523	-6.523	0.000	0.000	0.000	0.000
174	A	174	GLY	0	-0.074	-0.047	42.525	0.088	0.088	0.000	0.000	0.000	0.000
175	A	175	SER	0	-0.047	-0.019	43.476	0.087	0.087	0.000	0.000	0.000	0.000
176	A	176	ASN	0	0.023	0.008	41.721	0.139	0.139	0.000	0.000	0.000	0.000
177	A	177	ASN	0	-0.030	-0.017	43.438	0.007	0.007	0.000	0.000	0.000	0.000
178	A	178	PHE	0	0.049	0.008	37.935	-0.120	-0.120	0.000	0.000	0.000	0.000
179	A	179	ASN	0	-0.001	0.037	39.427	0.089	0.089	0.000	0.000	0.000	0.000
180	A	180	PHE	0	0.010	-0.008	34.077	-0.021	-0.021	0.000	0.000	0.000	0.000
181	A	181	VAL	0	0.009	0.016	35.127	-0.071	-0.071	0.000	0.000	0.000	0.000
182	A	182	ILE	0	0.017	0.001	28.954	-0.225	-0.225	0.000	0.000	0.000	0.000
183	A	183	ASN	0	0.089	0.047	29.539	0.255	0.255	0.000	0.000	0.000	0.000
184	A	184	MET	0	0.011	0.004	29.047	-0.313	-0.313	0.000	0.000	0.000	0.000
185	A	185	ALA	0	-0.031	-0.008	27.788	-0.308	-0.308	0.000	0.000	0.000	0.000
186	A	186	ASN	0	-0.033	-0.035	24.752	-0.095	-0.095	0.000	0.000	0.000	0.000
187	A	187	MET	0	0.018	0.011	23.915	-0.397	-0.397	0.000	0.000	0.000	0.000
188	A	188	LYS	1	0.846	0.940	20.174	11.508	11.508	0.000	0.000	0.000	0.000
189	A	189	ILE	0	0.001	0.022	19.812	-0.563	-0.563	0.000	0.000	0.000	0.000
190	A	190	GLN	0	-0.002	0.010	15.800	0.023	0.023	0.000	0.000	0.000	0.000
191	A	191	PRO	0	-0.017	0.005	19.991	0.328	0.328	0.000	0.000	0.000	0.000
192	A	192	GLY	0	0.063	0.020	21.194	-0.474	-0.474	0.000	0.000	0.000	0.000
193	A	193	ASN	0	-0.021	-0.008	23.303	0.654	0.654	0.000	0.000	0.000	0.000
194	A	194	TYR	0	-0.055	-0.064	20.510	-0.569	-0.569	0.000	0.000	0.000	0.000
195	A	195	LYS	1	0.995	1.013	25.191	10.816	10.816	0.000	0.000	0.000	0.000
196	A	196	VAL	0	-0.041	-0.040	26.128	-0.304	-0.304	0.000	0.000	0.000	0.000
197	A	197	MET	0	-0.044	-0.021	24.717	0.307	0.307	0.000	0.000	0.000	0.000
198	A	198	LEU	0	0.036	0.014	28.833	-0.235	-0.235	0.000	0.000	0.000	0.000
199	A	199	TRP	0	0.030	0.001	30.494	0.020	0.020	0.000	0.000	0.000	0.000
200	A	200	GLY	0	0.063	0.024	32.526	-0.073	-0.073	0.000	0.000	0.000	0.000
201	A	201	ALA	0	-0.019	-0.001	35.227	0.105	0.105	0.000	0.000	0.000	0.000
202	A	202	GLY	0	0.020	0.009	36.900	-0.053	-0.053	0.000	0.000	0.000	0.000
203	A	203	ASP	-1	-0.912	-0.958	37.503	-7.648	-7.648	0.000	0.000	0.000	0.000
204	A	204	LYS	1	0.894	0.960	32.209	8.245	8.245	0.000	0.000	0.000	0.000
205	A	205	VAL	0	0.056	0.031	32.940	0.063	0.063	0.000	0.000	0.000	0.000
206	A	206	ALA	0	-0.048	-0.026	27.525	-0.237	-0.237	0.000	0.000	0.000	0.000
207	A	207	ALA	0	0.030	0.016	27.650	0.213	0.213	0.000	0.000	0.000	0.000
208	A	208	LYS	1	0.936	0.984	21.508	11.397	11.397	0.000	0.000	0.000	0.000
209	A	209	PHE	0	-0.011	-0.001	23.116	0.324	0.324	0.000	0.000	0.000	0.000
210	A	210	GLU	-1	-0.916	-0.972	20.751	-12.403	-12.403	0.000	0.000	0.000	0.000
211	A	211	SER	0	0.024	0.032	19.327	0.257	0.257	0.000	0.000	0.000	0.000
212	A	212	SER	0	-0.051	-0.035	19.758	-0.232	-0.232	0.000	0.000	0.000	0.000
213	A	213	GLN	0	0.016	0.000	15.200	-0.816	-0.816	0.000	0.000	0.000	0.000
214	A	214	VAL	0	-0.007	0.004	14.067	-0.822	-0.822	0.000	0.000	0.000	0.000
215	A	215	SER	0	0.030	0.017	16.442	1.058	1.058	0.000	0.000	0.000	0.000
216	A	216	TYR	0	-0.020	-0.039	17.328	-0.349	-0.349	0.000	0.000	0.000	0.000
217	A	217	VAL	0	-0.031	-0.015	20.188	0.421	0.421	0.000	0.000	0.000	0.000
218	A	218	ILE	0	-0.043	-0.025	22.599	-0.268	-0.268	0.000	0.000	0.000	0.000
219	A	219	ALA	0	-0.007	0.000	25.107	0.259	0.259	0.000	0.000	0.000	0.000
220	A	220	MET	0	-0.025	-0.005	27.924	0.047	0.047	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.897	-0.953	31.339	-8.488	-8.488	0.000	0.000	0.000	0.000
222	A	222	ALA	0	0.016	0.016	34.277	0.079	0.079	0.000	0.000	0.000	0.000
223	A	223	ASP	-1	-0.916	-0.960	37.206	-7.274	-7.274	0.000	0.000	0.000	0.000
224	A	224	SER	0	-0.033	-0.031	35.630	0.060	0.060	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.043	-0.021	38.235	0.120	0.120	0.000	0.000	0.000	0.000
226	A	226	HIS	0	-0.086	-0.056	38.535	-0.079	-0.079	0.000	0.000	0.000	0.000
227	A	227	ASP	-1	-0.840	-0.912	40.904	-6.358	-6.358	0.000	0.000	0.000	0.000
228	A	228	PHE	-1	-0.947	-0.961	38.904	-7.023	-7.023	0.000	0.000	0.000	0.000

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