FMO DATABASE

FMODB ID: 4J16N

Calculation Name: 1B77-A-Xray372

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: 2023-09-24

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
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	228
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2604987.346188
FMO2-HF: Nuclear repulsion	2516836.736304
FMO2-HF: Total energy	-88150.609884
FMO2-MP2: Total energy	-88407.699518

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.
-36.041	-33.057	39.279	-14.268	-27.997	-0.12

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 : -0.052 / q_NPA : 0.004

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	-0.017	-0.019	2.309	-3.454	-0.490	2.299	-1.894	-3.369	0.000
4	A	4	SER	0	0.016	-0.017	4.780	0.470	0.558	-0.001	-0.011	-0.076	0.000
5	A	5	LYS	1	0.876	0.905	8.520	0.513	0.513	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.897	-0.942	11.283	-0.269	-0.269	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.013	-0.025	5.345	0.215	0.215	0.000	0.000	0.000	0.000
8	A	8	ILE	0	0.005	0.002	7.521	0.168	0.168	0.000	0.000	0.000	0.000
9	A	9	ALA	0	-0.019	-0.010	9.402	0.111	0.111	0.000	0.000	0.000	0.000
10	A	10	ILE	0	0.013	0.010	10.788	0.058	0.058	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.013	0.007	5.565	0.086	0.086	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.896	0.940	10.275	0.128	0.128	0.000	0.000	0.000	0.000
13	A	13	ASN	0	-0.003	0.016	13.341	0.033	0.033	0.000	0.000	0.000	0.000
14	A	14	PHE	0	0.028	0.010	10.913	0.014	0.014	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.019	0.017	13.382	0.021	0.021	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.082	-0.043	14.905	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	17	ILE	0	-0.056	-0.029	16.484	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	18	ASN	0	-0.055	-0.044	16.109	-0.009	-0.009	0.000	0.000	0.000	0.000
19	A	19	SER	0	0.022	0.027	15.805	0.002	0.002	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.025	0.015	13.436	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	21	ILE	0	-0.053	-0.026	8.802	-0.049	-0.049	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.025	-0.016	10.263	0.016	0.016	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.011	0.004	3.802	-0.381	-0.159	0.001	-0.030	-0.193	0.000
24	A	24	SER	0	-0.004	-0.046	6.996	0.015	0.015	0.000	0.000	0.000	0.000
25	A	25	GLN	0	-0.068	-0.037	6.457	-0.111	-0.111	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.009	0.023	6.742	-0.439	-0.439	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.824	0.911	6.249	0.596	0.596	0.000	0.000	0.000	0.000
28	A	28	PHE	0	-0.026	-0.028	8.109	-0.142	-0.142	0.000	0.000	0.000	0.000
29	A	29	ILE	0	0.027	0.030	6.281	0.222	0.222	0.000	0.000	0.000	0.000
30	A	30	MET	0	-0.012	0.006	9.179	-0.140	-0.140	0.000	0.000	0.000	0.000
31	A	31	THR	0	0.003	0.000	11.963	0.076	0.076	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.880	0.917	14.399	-0.181	-0.181	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.038	0.044	18.131	0.016	0.016	0.000	0.000	0.000	0.000
34	A	34	VAL	0	0.037	0.009	20.501	0.004	0.004	0.000	0.000	0.000	0.000
35	A	35	ASN	0	0.031	0.042	22.119	0.005	0.005	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.014	0.006	23.001	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.031	-0.026	23.991	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	38	THR	0	0.045	0.034	20.334	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	39	TYR	0	-0.052	-0.058	16.751	0.028	0.028	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.008	0.007	15.822	-0.027	-0.027	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.830	-0.891	13.795	0.172	0.172	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.035	0.010	11.619	-0.042	-0.042	0.000	0.000	0.000	0.000
43	A	43	ASN	0	-0.004	0.005	11.144	0.088	0.088	0.000	0.000	0.000	0.000
44	A	44	ILE	0	-0.017	-0.005	5.383	-0.037	-0.037	0.000	0.000	0.000	0.000
45	A	45	SER	0	0.035	0.013	9.188	0.021	0.021	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.774	-0.833	3.827	-1.450	-1.325	0.000	-0.020	-0.105	0.000
47	A	47	GLU	-1	-0.888	-0.959	3.792	0.102	0.517	0.001	-0.104	-0.311	0.000
48	A	48	ILE	0	-0.019	-0.001	2.382	-3.828	-4.349	11.449	-4.788	-6.140	-0.011
49	A	49	ASP	-1	-0.809	-0.925	1.926	-20.279	-22.984	12.708	-1.679	-8.324	-0.073
50	A	50	PHE	0	-0.014	-0.014	2.565	-2.430	-0.868	1.931	-0.749	-2.744	0.000
51	A	51	ASP	-1	-0.779	-0.874	5.109	2.587	2.796	0.000	-0.024	-0.185	0.000
52	A	52	VAL	0	-0.022	-0.005	5.929	-0.428	-0.428	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.008	0.011	8.581	0.135	0.135	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.003	0.005	7.397	-0.086	-0.086	0.000	0.000	0.000	0.000
55	A	55	TYR	0	0.032	0.012	11.584	-0.045	-0.045	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.812	-0.878	14.298	0.061	0.061	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.020	0.004	8.681	0.004	0.004	0.000	0.000	0.000	0.000
58	A	58	ASN	0	0.055	0.031	11.739	-0.081	-0.081	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.051	-0.054	14.316	-0.058	-0.058	0.000	0.000	0.000	0.000
60	A	60	PHE	0	0.026	0.020	5.497	-0.048	-0.048	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.004	-0.009	8.135	-0.097	-0.097	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.075	-0.048	10.708	-0.069	-0.069	0.000	0.000	0.000	0.000
63	A	63	ILE	0	0.002	0.016	11.646	-0.022	-0.022	0.000	0.000	0.000	0.000
64	A	64	LEU	0	0.009	0.004	6.403	-0.032	-0.032	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.123	-0.063	10.457	-0.044	-0.044	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.058	-0.029	13.716	0.031	0.031	0.000	0.000	0.000	0.000
67	A	67	VAL	0	-0.038	-0.007	10.505	0.026	0.026	0.000	0.000	0.000	0.000
68	A	68	SER	0	-0.010	-0.032	12.275	0.024	0.024	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.838	-0.914	11.322	-0.518	-0.518	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.963	-0.977	8.696	-0.503	-0.503	0.000	0.000	0.000	0.000
71	A	71	ALA	0	-0.013	-0.011	7.715	0.074	0.074	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.821	-0.873	3.582	1.652	2.578	0.087	-0.499	-0.514	0.001
73	A	73	ILE	0	-0.026	-0.024	2.109	-1.068	0.822	1.408	-1.007	-2.292	0.000
74	A	74	SER	0	0.003	0.008	1.952	-7.900	-10.228	9.396	-3.417	-3.652	-0.037
75	A	75	MET	0	-0.016	0.006	4.183	1.096	1.233	0.000	-0.046	-0.092	0.000
76	A	76	HIS	0	-0.006	0.003	7.401	-0.172	-0.172	0.000	0.000	0.000	0.000
77	A	77	THR	0	-0.030	-0.040	10.540	0.056	0.056	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.849	-0.913	13.762	0.008	0.008	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.007	0.009	12.232	0.031	0.031	0.000	0.000	0.000	0.000
80	A	80	ASN	0	-0.059	-0.044	11.713	0.151	0.151	0.000	0.000	0.000	0.000
81	A	81	ILE	0	0.016	0.014	6.481	-0.051	-0.051	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.875	0.937	7.768	0.311	0.311	0.000	0.000	0.000	0.000
83	A	83	ILE	0	0.033	0.023	6.607	-0.363	-0.363	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.030	-0.025	7.455	0.194	0.194	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.714	-0.821	9.235	-0.333	-0.333	0.000	0.000	0.000	0.000
86	A	86	THR	0	-0.012	-0.015	12.051	0.063	0.063	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.868	0.936	14.980	0.148	0.148	0.000	0.000	0.000	0.000
88	A	88	SER	0	-0.013	-0.034	14.915	0.023	0.023	0.000	0.000	0.000	0.000
89	A	89	THR	0	-0.067	-0.037	11.466	-0.013	-0.013	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.009	0.016	11.807	0.045	0.045	0.000	0.000	0.000	0.000
91	A	91	TYR	0	0.015	-0.001	11.086	-0.068	-0.068	0.000	0.000	0.000	0.000
92	A	92	TRP	0	0.010	-0.003	10.569	-0.042	-0.042	0.000	0.000	0.000	0.000
93	A	93	PRO	0	-0.005	0.005	11.997	0.031	0.031	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.017	0.014	11.314	0.074	0.074	0.000	0.000	0.000	0.000
95	A	95	ALA	0	-0.050	-0.022	12.511	-0.084	-0.084	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.781	-0.873	13.970	0.323	0.323	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.865	0.938	11.885	-0.714	-0.714	0.000	0.000	0.000	0.000
98	A	98	SER	0	-0.080	-0.052	16.296	-0.017	-0.017	0.000	0.000	0.000	0.000
99	A	99	THR	0	-0.065	-0.048	17.653	-0.023	-0.023	0.000	0.000	0.000	0.000
100	A	100	ILE	0	-0.019	-0.005	13.617	-0.015	-0.015	0.000	0.000	0.000	0.000
101	A	101	VAL	0	0.005	0.012	17.946	0.000	0.000	0.000	0.000	0.000	0.000
102	A	102	PHE	0	0.000	-0.007	14.337	0.030	0.030	0.000	0.000	0.000	0.000
103	A	103	PRO	0	-0.027	-0.002	14.591	-0.035	-0.035	0.000	0.000	0.000	0.000
104	A	104	ASN	0	0.007	-0.013	15.503	0.037	0.037	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.935	0.969	17.051	-0.174	-0.174	0.000	0.000	0.000	0.000
106	A	106	PRO	0	0.076	0.033	16.067	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	107	ILE	0	-0.051	-0.022	17.688	-0.016	-0.016	0.000	0.000	0.000	0.000
108	A	108	GLN	0	-0.007	-0.009	19.752	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	109	PHE	0	-0.021	-0.009	23.352	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	110	PRO	0	-0.010	0.011	25.439	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.012	-0.013	29.161	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.031	-0.016	30.504	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.025	0.015	32.236	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.012	0.002	34.353	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	115	ILE	0	-0.038	-0.023	30.854	0.003	0.003	0.000	0.000	0.000	0.000
116	A	116	THR	0	0.031	0.015	31.953	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.848	-0.901	30.169	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	118	ILE	0	0.016	0.012	28.156	0.001	0.001	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.855	0.915	28.600	0.010	0.010	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.013	0.000	26.762	0.002	0.002	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.907	-0.965	28.079	-0.027	-0.027	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.829	-0.918	31.463	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.008	-0.001	24.787	0.002	0.002	0.000	0.000	0.000	0.000
124	A	124	GLN	0	0.009	0.011	28.536	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	125	GLN	0	-0.010	0.004	29.523	0.003	0.003	0.000	0.000	0.000	0.000
126	A	126	LEU	0	0.055	0.033	30.638	0.001	0.001	0.000	0.000	0.000	0.000
127	A	127	LEU	0	0.028	0.019	25.814	0.002	0.002	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.833	0.919	28.544	0.028	0.028	0.000	0.000	0.000	0.000
129	A	129	VAL	0	-0.003	-0.003	32.006	0.001	0.001	0.000	0.000	0.000	0.000
130	A	130	SER	0	0.034	-0.003	32.748	0.002	0.002	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.895	0.946	27.596	0.002	0.002	0.000	0.000	0.000	0.000
132	A	132	GLY	0	-0.016	-0.001	34.341	0.001	0.001	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.022	-0.003	37.483	0.000	0.000	0.000	0.000	0.000	0.000
134	A	134	GLN	0	-0.046	-0.027	37.168	0.002	0.002	0.000	0.000	0.000	0.000
135	A	135	ILE	0	-0.045	0.000	34.808	0.002	0.002	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.782	-0.868	33.955	0.024	0.024	0.000	0.000	0.000	0.000
137	A	137	THR	0	-0.021	-0.024	33.600	0.004	0.004	0.000	0.000	0.000	0.000
138	A	138	ILE	0	-0.005	-0.009	31.079	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	139	ALA	0	0.008	0.002	35.334	0.003	0.003	0.000	0.000	0.000	0.000
140	A	140	ILE	0	-0.026	-0.004	31.776	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	141	THR	0	-0.028	-0.031	36.449	0.002	0.002	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.012	0.016	39.825	0.000	0.000	0.000	0.000	0.000	0.000
143	A	143	LYS	1	0.874	0.902	42.239	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	144	ASP	-1	-0.871	-0.920	44.811	0.006	0.006	0.000	0.000	0.000	0.000
145	A	145	GLY	0	0.036	0.033	46.123	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	146	LYS	1	0.812	0.891	41.581	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	147	ILE	0	0.001	0.012	35.975	0.002	0.002	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.017	-0.016	38.612	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	149	ILE	0	-0.010	-0.002	32.734	0.003	0.003	0.000	0.000	0.000	0.000
150	A	150	ASN	0	0.015	0.027	37.024	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	151	GLY	0	0.048	0.010	37.376	0.002	0.002	0.000	0.000	0.000	0.000
152	A	152	TYR	0	-0.008	-0.014	37.837	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	153	ASN	0	0.026	-0.007	38.031	0.002	0.002	0.000	0.000	0.000	0.000
154	A	154	LYS	1	0.847	0.918	38.542	-0.029	-0.029	0.000	0.000	0.000	0.000
155	A	155	VAL	0	-0.025	-0.014	39.276	0.000	0.000	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.837	-0.894	41.944	0.011	0.011	0.000	0.000	0.000	0.000
157	A	157	ASP	-1	-0.797	-0.888	43.467	0.014	0.014	0.000	0.000	0.000	0.000
158	A	158	SER	0	0.027	0.021	42.866	0.001	0.001	0.000	0.000	0.000	0.000
159	A	159	GLY	0	0.000	-0.001	43.517	0.002	0.002	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.033	-0.007	38.790	0.000	0.000	0.000	0.000	0.000	0.000
161	A	161	THR	0	-0.041	-0.038	43.388	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	162	ARG	1	0.793	0.874	45.557	-0.014	-0.014	0.000	0.000	0.000	0.000
163	A	163	PRO	0	-0.016	0.011	42.386	0.000	0.000	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.817	0.896	40.992	-0.011	-0.011	0.000	0.000	0.000	0.000
165	A	165	TYR	0	-0.025	-0.036	35.908	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	166	SER	0	-0.034	-0.031	39.661	0.002	0.002	0.000	0.000	0.000	0.000
167	A	167	LEU	0	0.005	0.016	33.843	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	168	THR	0	0.003	0.000	38.017	0.002	0.002	0.000	0.000	0.000	0.000
169	A	169	LEU	0	-0.049	-0.015	33.313	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	170	THR	0	-0.006	-0.007	35.487	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	171	ASP	-1	-0.814	-0.895	38.284	0.002	0.002	0.000	0.000	0.000	0.000
172	A	172	TYR	0	-0.054	-0.057	39.922	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	ASP	-1	-0.902	-0.941	42.109	0.006	0.006	0.000	0.000	0.000	0.000
174	A	174	GLY	0	-0.043	-0.015	42.991	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	SER	0	-0.039	-0.036	44.014	0.000	0.000	0.000	0.000	0.000	0.000
176	A	176	ASN	0	-0.046	0.003	42.196	0.001	0.001	0.000	0.000	0.000	0.000
177	A	177	ASN	0	-0.003	-0.002	43.529	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	178	PHE	0	0.012	-0.011	38.189	0.002	0.002	0.000	0.000	0.000	0.000
179	A	179	ASN	0	-0.009	0.013	39.809	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	180	PHE	0	0.046	0.002	34.438	0.002	0.002	0.000	0.000	0.000	0.000
181	A	181	VAL	0	0.012	0.012	35.390	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	182	ILE	0	-0.003	-0.011	29.214	0.004	0.004	0.000	0.000	0.000	0.000
183	A	183	ASN	0	0.044	0.022	29.422	-0.009	-0.009	0.000	0.000	0.000	0.000
184	A	184	MET	0	-0.025	-0.011	29.527	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	ALA	0	-0.020	-0.014	27.962	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	186	ASN	0	-0.035	-0.049	24.790	0.001	0.001	0.000	0.000	0.000	0.000
187	A	187	MET	0	0.001	0.015	24.266	0.007	0.007	0.000	0.000	0.000	0.000
188	A	188	LYS	1	0.822	0.902	20.367	-0.070	-0.070	0.000	0.000	0.000	0.000
189	A	189	ILE	0	-0.016	0.015	20.236	0.001	0.001	0.000	0.000	0.000	0.000
190	A	190	GLN	0	0.021	0.014	15.781	0.001	0.001	0.000	0.000	0.000	0.000
191	A	191	PRO	0	-0.010	-0.004	20.405	0.002	0.002	0.000	0.000	0.000	0.000
192	A	192	GLY	0	0.050	0.012	22.017	-0.011	-0.011	0.000	0.000	0.000	0.000
193	A	193	ASN	0	-0.016	-0.005	23.847	0.008	0.008	0.000	0.000	0.000	0.000
194	A	194	TYR	0	-0.051	-0.039	20.626	0.000	0.000	0.000	0.000	0.000	0.000
195	A	195	LYS	1	0.914	0.954	25.487	-0.019	-0.019	0.000	0.000	0.000	0.000
196	A	196	VAL	0	-0.028	-0.021	26.295	0.004	0.004	0.000	0.000	0.000	0.000
197	A	197	MET	0	-0.052	-0.017	25.099	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	198	LEU	0	0.027	0.013	29.116	0.005	0.005	0.000	0.000	0.000	0.000
199	A	199	TRP	0	0.019	-0.007	31.087	0.001	0.001	0.000	0.000	0.000	0.000
200	A	200	GLY	0	0.068	0.026	32.975	0.002	0.002	0.000	0.000	0.000	0.000
201	A	201	ALA	0	-0.030	-0.010	35.696	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	202	GLY	0	0.022	0.012	37.435	0.002	0.002	0.000	0.000	0.000	0.000
203	A	203	ASP	-1	-0.789	-0.884	37.534	0.049	0.049	0.000	0.000	0.000	0.000
204	A	204	LYS	1	0.764	0.884	33.304	-0.051	-0.051	0.000	0.000	0.000	0.000
205	A	205	VAL	0	0.033	0.015	33.350	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	206	ALA	0	-0.005	-0.009	28.035	0.005	0.005	0.000	0.000	0.000	0.000
207	A	207	ALA	0	0.022	0.015	28.045	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	208	LYS	1	0.837	0.912	20.354	-0.061	-0.061	0.000	0.000	0.000	0.000
209	A	209	PHE	0	0.014	0.007	23.518	-0.008	-0.008	0.000	0.000	0.000	0.000
210	A	210	GLU	-1	-0.800	-0.898	21.415	0.042	0.042	0.000	0.000	0.000	0.000
211	A	211	SER	0	0.013	-0.001	19.817	-0.012	-0.012	0.000	0.000	0.000	0.000
212	A	212	SER	0	-0.039	-0.029	20.052	0.007	0.007	0.000	0.000	0.000	0.000
213	A	213	GLN	0	-0.018	0.006	15.866	0.001	0.001	0.000	0.000	0.000	0.000
214	A	214	VAL	0	0.022	0.012	14.573	0.006	0.006	0.000	0.000	0.000	0.000
215	A	215	SER	0	0.015	0.013	16.756	-0.007	-0.007	0.000	0.000	0.000	0.000
216	A	216	TYR	0	0.000	-0.020	17.450	0.014	0.014	0.000	0.000	0.000	0.000
217	A	217	VAL	0	-0.032	-0.018	20.434	-0.007	-0.007	0.000	0.000	0.000	0.000
218	A	218	ILE	0	-0.029	-0.013	22.744	0.010	0.010	0.000	0.000	0.000	0.000
219	A	219	ALA	0	-0.005	0.006	25.500	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	220	MET	0	-0.050	-0.007	28.447	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.840	-0.915	31.877	0.051	0.051	0.000	0.000	0.000	0.000
222	A	222	ALA	0	-0.008	-0.009	34.521	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	223	ASP	-1	-0.861	-0.929	37.348	0.030	0.030	0.000	0.000	0.000	0.000
224	A	224	SER	0	-0.038	-0.024	36.012	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.045	-0.016	38.562	0.000	0.000	0.000	0.000	0.000	0.000
226	A	226	HIS	0	-0.056	-0.043	38.660	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	227	ASP	-1	-0.769	-0.861	41.514	0.021	0.021	0.000	0.000	0.000	0.000
228	A	228	PHE	0	-0.055	-0.021	38.884	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)