FMO DATABASE

FMODB ID: QV2MY

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	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	228
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2602919.628573
FMO2-HF: Nuclear repulsion	2514770.966612
FMO2-HF: Total energy	-88148.661961
FMO2-MP2: Total energy	-88405.851262

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.
-17.53	-29.309	63.228	-22.133	-29.315	-0.094

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 : 0.013 / q_NPA : 0.030

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	-0.031	-0.014	2.091	-2.748	-0.277	6.355	-3.390	-5.436	0.014
4	A	4	SER	0	0.036	0.011	4.170	0.113	0.254	0.001	-0.043	-0.098	0.000
5	A	5	LYS	1	1.005	0.964	7.817	0.604	0.604	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.905	-0.938	10.641	-0.144	-0.144	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.028	-0.038	4.866	0.217	0.217	0.000	0.000	0.000	0.000
8	A	8	ILE	0	-0.019	-0.008	7.169	0.225	0.225	0.000	0.000	0.000	0.000
9	A	9	ALA	0	-0.030	-0.017	8.894	0.105	0.105	0.000	0.000	0.000	0.000
10	A	10	ILE	0	0.019	0.012	10.201	0.051	0.051	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.013	0.002	5.098	0.074	0.074	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.940	0.970	9.781	-0.034	-0.034	0.000	0.000	0.000	0.000
13	A	13	ASN	0	-0.017	0.020	12.912	0.019	0.019	0.000	0.000	0.000	0.000
14	A	14	PHE	0	0.055	0.040	11.085	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.022	0.026	12.941	0.001	0.001	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.113	-0.070	14.426	-0.038	-0.038	0.000	0.000	0.000	0.000
17	A	17	ILE	0	-0.072	-0.051	16.492	-0.034	-0.034	0.000	0.000	0.000	0.000
18	A	18	ASN	0	-0.069	-0.054	15.552	-0.033	-0.033	0.000	0.000	0.000	0.000
19	A	19	SER	0	0.028	0.026	15.150	0.027	0.027	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.013	0.017	13.724	0.011	0.011	0.000	0.000	0.000	0.000
21	A	21	ILE	0	-0.048	-0.030	8.724	-0.050	-0.050	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.021	-0.006	10.523	0.046	0.046	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.016	0.002	3.745	-0.525	-0.233	0.007	-0.047	-0.251	0.000
24	A	24	SER	0	-0.021	-0.028	7.226	-0.080	-0.080	0.000	0.000	0.000	0.000
25	A	25	GLN	0	-0.043	-0.036	6.613	0.103	0.103	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.009	0.026	6.690	-0.548	-0.548	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.919	0.972	6.113	0.097	0.097	0.000	0.000	0.000	0.000
28	A	28	PHE	0	-0.029	-0.023	7.818	-0.233	-0.233	0.000	0.000	0.000	0.000
29	A	29	ILE	0	0.023	0.032	6.120	0.297	0.297	0.000	0.000	0.000	0.000
30	A	30	MET	0	-0.004	-0.001	8.968	-0.233	-0.233	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.007	0.000	11.755	0.103	0.103	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.943	0.968	14.155	-0.402	-0.402	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.011	0.037	17.860	0.022	0.022	0.000	0.000	0.000	0.000
34	A	34	VAL	0	0.068	0.030	20.252	0.000	0.000	0.000	0.000	0.000	0.000
35	A	35	ASN	0	0.004	0.019	22.081	0.006	0.006	0.000	0.000	0.000	0.000
36	A	36	GLY	0	-0.071	-0.044	22.921	-0.014	-0.014	0.000	0.000	0.000	0.000
37	A	37	THR	0	0.012	-0.018	23.939	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	38	THR	0	0.039	0.020	19.801	-0.015	-0.015	0.000	0.000	0.000	0.000
39	A	39	TYR	0	-0.068	-0.073	16.645	0.046	0.046	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.018	0.005	15.269	-0.046	-0.046	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.848	-0.898	13.244	0.481	0.481	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.020	-0.002	11.382	-0.082	-0.082	0.000	0.000	0.000	0.000
43	A	43	ASN	0	0.001	0.015	10.740	0.169	0.169	0.000	0.000	0.000	0.000
44	A	44	ILE	0	-0.009	-0.005	4.861	-0.078	-0.078	0.000	0.000	0.000	0.000
45	A	45	SER	0	-0.017	-0.024	8.764	0.043	0.043	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.780	-0.845	3.532	-1.271	-1.070	0.006	-0.036	-0.171	0.000
47	A	47	GLU	-1	-0.888	-0.974	4.414	1.008	1.267	-0.001	-0.057	-0.201	0.000
48	A	48	ILE	0	-0.069	-0.026	2.311	-3.544	-1.527	5.836	-2.708	-5.145	-0.009
49	A	49	ASP	-1	-0.829	-0.932	2.135	7.625	7.789	6.297	-1.062	-5.399	-0.025
50	A	50	PHE	0	-0.048	-0.027	1.940	-1.843	-0.958	2.544	-1.014	-2.415	0.002
51	A	51	ASP	-1	-0.850	-0.916	5.468	2.943	3.110	-0.001	-0.008	-0.159	0.000
52	A	52	VAL	0	-0.013	-0.008	5.992	-0.492	-0.492	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.013	0.001	8.531	0.212	0.212	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.006	0.004	7.300	-0.158	-0.158	0.000	0.000	0.000	0.000
55	A	55	TYR	0	0.009	-0.001	11.469	-0.074	-0.074	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.851	-0.923	14.235	0.244	0.244	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.023	0.008	8.475	-0.014	-0.014	0.000	0.000	0.000	0.000
58	A	58	ASN	0	0.049	0.009	11.481	-0.048	-0.048	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.032	-0.029	13.934	-0.087	-0.087	0.000	0.000	0.000	0.000
60	A	60	PHE	0	0.030	0.023	5.997	-0.083	-0.083	0.000	0.000	0.000	0.000
61	A	61	LEU	0	0.000	-0.011	7.897	-0.148	-0.148	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.074	-0.040	10.589	-0.150	-0.150	0.000	0.000	0.000	0.000
63	A	63	ILE	0	0.017	0.040	11.040	-0.079	-0.079	0.000	0.000	0.000	0.000
64	A	64	LEU	0	0.008	0.008	6.418	-0.103	-0.103	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.151	-0.090	10.459	-0.113	-0.113	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.047	-0.030	13.384	0.009	0.009	0.000	0.000	0.000	0.000
67	A	67	VAL	0	-0.042	0.000	10.032	0.004	0.004	0.000	0.000	0.000	0.000
68	A	68	SER	0	-0.033	-0.058	11.913	0.103	0.103	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.942	-0.974	10.553	-0.953	-0.953	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.993	-0.997	8.705	-1.739	-1.739	0.000	0.000	0.000	0.000
71	A	71	ALA	0	-0.007	-0.001	7.696	-0.435	-0.435	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.882	-0.907	1.716	-12.619	-21.638	16.955	-5.117	-2.818	-0.034
73	A	73	ILE	0	-0.023	-0.021	1.909	2.322	1.196	7.132	-2.225	-3.781	0.000
74	A	74	SER	0	0.014	0.020	1.723	-5.762	-14.148	18.097	-6.366	-3.345	-0.042
75	A	75	MET	0	0.002	0.006	4.229	0.509	0.664	0.000	-0.060	-0.096	0.000
76	A	76	HIS	0	-0.025	-0.015	7.604	-0.255	-0.255	0.000	0.000	0.000	0.000
77	A	77	THR	0	-0.009	-0.025	10.589	0.127	0.127	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.894	-0.959	13.889	0.054	0.054	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.012	0.007	12.622	0.041	0.041	0.000	0.000	0.000	0.000
80	A	80	ASN	0	-0.010	-0.002	11.749	0.259	0.259	0.000	0.000	0.000	0.000
81	A	81	ILE	0	0.013	0.015	6.062	-0.059	-0.059	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.911	0.957	7.419	1.145	1.145	0.000	0.000	0.000	0.000
83	A	83	ILE	0	0.012	0.009	6.418	-0.638	-0.638	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.034	-0.033	7.139	0.501	0.501	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.736	-0.822	9.004	-1.267	-1.267	0.000	0.000	0.000	0.000
86	A	86	THR	0	-0.038	-0.028	11.746	0.088	0.088	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.906	0.941	14.397	0.544	0.544	0.000	0.000	0.000	0.000
88	A	88	SER	0	-0.015	0.001	14.963	0.080	0.080	0.000	0.000	0.000	0.000
89	A	89	THR	0	-0.030	-0.022	11.121	-0.149	-0.149	0.000	0.000	0.000	0.000
90	A	90	VAL	0	0.017	0.027	11.552	0.152	0.152	0.000	0.000	0.000	0.000
91	A	91	TYR	0	0.000	-0.009	11.023	-0.149	-0.149	0.000	0.000	0.000	0.000
92	A	92	TRP	0	-0.006	-0.006	10.303	-0.021	-0.021	0.000	0.000	0.000	0.000
93	A	93	PRO	0	-0.019	-0.006	11.519	0.056	0.056	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.033	0.034	11.050	0.134	0.134	0.000	0.000	0.000	0.000
95	A	95	ALA	0	-0.047	-0.028	12.419	-0.122	-0.122	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.803	-0.887	14.346	0.548	0.548	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.976	0.961	13.954	-0.902	-0.902	0.000	0.000	0.000	0.000
98	A	98	SER	0	-0.092	-0.044	16.602	-0.021	-0.021	0.000	0.000	0.000	0.000
99	A	99	THR	0	-0.057	-0.027	17.957	-0.037	-0.037	0.000	0.000	0.000	0.000
100	A	100	ILE	0	0.002	0.006	13.778	-0.014	-0.014	0.000	0.000	0.000	0.000
101	A	101	VAL	0	-0.007	0.002	17.815	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	102	PHE	0	-0.013	-0.016	14.467	0.045	0.045	0.000	0.000	0.000	0.000
103	A	103	PRO	0	0.001	-0.003	14.656	-0.057	-0.057	0.000	0.000	0.000	0.000
104	A	104	ASN	0	0.013	0.001	15.811	0.069	0.069	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.927	0.963	17.257	-0.366	-0.366	0.000	0.000	0.000	0.000
106	A	106	PRO	0	0.071	0.034	15.965	-0.019	-0.019	0.000	0.000	0.000	0.000
107	A	107	ILE	0	-0.050	-0.013	17.638	-0.038	-0.038	0.000	0.000	0.000	0.000
108	A	108	GLN	0	0.006	0.000	20.749	0.013	0.013	0.000	0.000	0.000	0.000
109	A	109	PHE	0	-0.045	-0.032	23.275	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	110	PRO	0	0.000	0.013	25.340	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	111	VAL	0	0.001	0.003	28.934	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.028	-0.023	30.276	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	113	SER	0	-0.010	0.003	31.894	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.027	0.005	34.006	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	115	ILE	0	-0.042	-0.017	30.664	0.009	0.009	0.000	0.000	0.000	0.000
116	A	116	THR	0	0.029	0.031	31.634	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.956	-0.987	29.738	0.067	0.067	0.000	0.000	0.000	0.000
118	A	118	ILE	0	0.008	0.027	27.712	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.999	0.996	28.343	-0.031	-0.031	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.030	0.007	26.389	0.003	0.003	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.945	-0.975	27.646	0.008	0.008	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.831	-0.912	30.659	0.039	0.039	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.016	-0.004	24.469	0.002	0.002	0.000	0.000	0.000	0.000
124	A	124	GLN	0	-0.020	-0.019	27.837	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	125	GLN	0	0.020	0.034	28.880	0.002	0.002	0.000	0.000	0.000	0.000
126	A	126	LEU	0	0.064	0.041	30.166	0.000	0.000	0.000	0.000	0.000	0.000
127	A	127	LEU	0	0.009	-0.002	25.413	0.001	0.001	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.833	0.923	28.062	-0.019	-0.019	0.000	0.000	0.000	0.000
129	A	129	VAL	0	0.014	0.003	31.681	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	130	SER	0	0.009	-0.007	32.027	0.000	0.000	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.931	0.970	26.989	-0.063	-0.063	0.000	0.000	0.000	0.000
132	A	132	GLY	0	-0.021	0.002	33.554	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.037	-0.009	36.868	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	134	GLN	0	-0.047	-0.024	36.463	0.000	0.000	0.000	0.000	0.000	0.000
135	A	135	ILE	0	-0.025	0.004	34.883	0.001	0.001	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.783	-0.897	33.537	0.087	0.087	0.000	0.000	0.000	0.000
137	A	137	THR	0	-0.041	-0.011	33.356	0.008	0.008	0.000	0.000	0.000	0.000
138	A	138	ILE	0	0.024	0.004	30.836	-0.008	-0.008	0.000	0.000	0.000	0.000
139	A	139	ALA	0	0.007	0.003	34.893	0.006	0.006	0.000	0.000	0.000	0.000
140	A	140	ILE	0	-0.039	-0.015	31.493	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	141	THR	0	-0.024	-0.058	36.088	0.002	0.002	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.005	0.022	39.468	0.000	0.000	0.000	0.000	0.000	0.000
143	A	143	LYS	1	0.945	0.954	41.794	-0.048	-0.048	0.000	0.000	0.000	0.000
144	A	144	ASP	-1	-0.927	-0.966	44.359	0.041	0.041	0.000	0.000	0.000	0.000
145	A	145	GLY	0	0.037	0.030	45.327	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	146	LYS	1	0.877	0.940	41.251	-0.041	-0.041	0.000	0.000	0.000	0.000
147	A	147	ILE	0	-0.002	0.021	35.822	0.003	0.003	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.038	-0.029	38.294	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	149	ILE	0	0.019	0.010	32.343	0.006	0.006	0.000	0.000	0.000	0.000
150	A	150	ASN	0	-0.023	-0.002	36.648	-0.009	-0.009	0.000	0.000	0.000	0.000
151	A	151	GLY	0	0.031	0.004	36.895	0.006	0.006	0.000	0.000	0.000	0.000
152	A	152	TYR	0	0.005	-0.014	37.583	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	153	ASN	0	0.049	0.027	37.850	0.006	0.006	0.000	0.000	0.000	0.000
154	A	154	LYS	1	0.925	0.949	38.049	-0.091	-0.091	0.000	0.000	0.000	0.000
155	A	155	VAL	0	-0.038	-0.015	38.734	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.957	-0.971	41.282	0.048	0.048	0.000	0.000	0.000	0.000
157	A	157	ASP	-1	-0.834	-0.946	42.978	0.056	0.056	0.000	0.000	0.000	0.000
158	A	158	SER	0	0.005	0.009	42.937	0.004	0.004	0.000	0.000	0.000	0.000
159	A	159	GLY	0	-0.001	-0.009	43.256	0.004	0.004	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.042	-0.008	38.587	0.001	0.001	0.000	0.000	0.000	0.000
161	A	161	THR	0	-0.054	-0.029	42.981	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	162	ARG	1	0.858	0.932	44.975	-0.054	-0.054	0.000	0.000	0.000	0.000
163	A	163	PRO	0	-0.013	0.018	42.145	0.001	0.001	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.883	0.938	40.590	-0.052	-0.052	0.000	0.000	0.000	0.000
165	A	165	TYR	0	-0.044	-0.078	35.368	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	166	SER	0	-0.011	-0.002	39.477	0.003	0.003	0.000	0.000	0.000	0.000
167	A	167	LEU	0	0.014	0.027	33.418	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	168	THR	0	0.000	-0.006	37.683	0.004	0.004	0.000	0.000	0.000	0.000
169	A	169	LEU	0	-0.056	-0.026	33.167	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	170	THR	0	-0.006	-0.007	34.835	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	171	ASP	-1	-0.858	-0.920	37.642	0.041	0.041	0.000	0.000	0.000	0.000
172	A	172	TYR	0	-0.079	-0.046	39.680	0.006	0.006	0.000	0.000	0.000	0.000
173	A	173	ASP	-1	-0.887	-0.947	41.545	0.047	0.047	0.000	0.000	0.000	0.000
174	A	174	GLY	0	-0.072	-0.046	42.523	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	SER	0	-0.030	-0.010	43.475	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	176	ASN	0	-0.013	-0.014	41.721	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	177	ASN	0	-0.012	-0.008	43.437	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	178	PHE	0	0.040	0.002	37.934	0.005	0.005	0.000	0.000	0.000	0.000
179	A	179	ASN	0	0.005	0.041	39.427	-0.008	-0.008	0.000	0.000	0.000	0.000
180	A	180	PHE	0	0.009	-0.009	34.076	0.003	0.003	0.000	0.000	0.000	0.000
181	A	181	VAL	0	0.008	0.016	35.127	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	182	ILE	0	0.015	0.000	28.955	0.010	0.010	0.000	0.000	0.000	0.000
183	A	183	ASN	0	0.098	0.051	29.540	-0.018	-0.018	0.000	0.000	0.000	0.000
184	A	184	MET	0	0.006	0.002	29.047	0.007	0.007	0.000	0.000	0.000	0.000
185	A	185	ALA	0	-0.027	-0.007	27.788	0.003	0.003	0.000	0.000	0.000	0.000
186	A	186	ASN	0	-0.037	-0.036	24.752	0.001	0.001	0.000	0.000	0.000	0.000
187	A	187	MET	0	0.019	0.011	23.915	0.019	0.019	0.000	0.000	0.000	0.000
188	A	188	LYS	1	0.847	0.940	20.174	-0.222	-0.222	0.000	0.000	0.000	0.000
189	A	189	ILE	0	0.002	0.023	19.812	0.018	0.018	0.000	0.000	0.000	0.000
190	A	190	GLN	0	0.000	0.012	15.799	-0.016	-0.016	0.000	0.000	0.000	0.000
191	A	191	PRO	0	-0.014	0.004	19.990	0.000	0.000	0.000	0.000	0.000	0.000
192	A	192	GLY	0	0.064	0.021	21.193	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	193	ASN	0	-0.021	-0.009	23.303	0.002	0.002	0.000	0.000	0.000	0.000
194	A	194	TYR	0	-0.055	-0.063	20.510	0.014	0.014	0.000	0.000	0.000	0.000
195	A	195	LYS	1	0.996	1.013	25.190	-0.129	-0.129	0.000	0.000	0.000	0.000
196	A	196	VAL	0	-0.039	-0.038	26.127	0.013	0.013	0.000	0.000	0.000	0.000
197	A	197	MET	0	-0.045	-0.022	24.716	-0.007	-0.007	0.000	0.000	0.000	0.000
198	A	198	LEU	0	0.041	0.017	28.833	0.012	0.012	0.000	0.000	0.000	0.000
199	A	199	TRP	0	0.029	-0.001	30.493	0.001	0.001	0.000	0.000	0.000	0.000
200	A	200	GLY	0	0.068	0.030	32.525	0.004	0.004	0.000	0.000	0.000	0.000
201	A	201	ALA	0	-0.051	-0.019	35.227	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	202	GLY	0	0.009	0.004	36.900	0.004	0.004	0.000	0.000	0.000	0.000
203	A	203	ASP	-1	-0.897	-0.951	37.503	0.132	0.132	0.000	0.000	0.000	0.000
204	A	204	LYS	1	0.904	0.965	32.209	-0.163	-0.163	0.000	0.000	0.000	0.000
205	A	205	VAL	0	0.047	0.026	32.941	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	206	ALA	0	-0.041	-0.021	27.524	0.011	0.011	0.000	0.000	0.000	0.000
207	A	207	ALA	0	0.029	0.015	27.650	-0.012	-0.012	0.000	0.000	0.000	0.000
208	A	208	LYS	1	0.939	0.986	21.507	-0.208	-0.208	0.000	0.000	0.000	0.000
209	A	209	PHE	0	-0.010	-0.001	23.115	-0.019	-0.019	0.000	0.000	0.000	0.000
210	A	210	GLU	-1	-0.913	-0.970	20.750	0.196	0.196	0.000	0.000	0.000	0.000
211	A	211	SER	0	0.023	0.032	19.327	-0.025	-0.025	0.000	0.000	0.000	0.000
212	A	212	SER	0	-0.050	-0.035	19.757	0.017	0.017	0.000	0.000	0.000	0.000
213	A	213	GLN	0	0.019	0.001	15.198	0.012	0.012	0.000	0.000	0.000	0.000
214	A	214	VAL	0	0.000	0.009	14.066	0.034	0.034	0.000	0.000	0.000	0.000
215	A	215	SER	0	0.022	0.014	16.441	-0.043	-0.043	0.000	0.000	0.000	0.000
216	A	216	TYR	0	-0.017	-0.037	17.328	0.027	0.027	0.000	0.000	0.000	0.000
217	A	217	VAL	0	-0.033	-0.017	20.188	-0.021	-0.021	0.000	0.000	0.000	0.000
218	A	218	ILE	0	-0.035	-0.022	22.599	0.019	0.019	0.000	0.000	0.000	0.000
219	A	219	ALA	0	-0.013	-0.002	25.107	-0.011	-0.011	0.000	0.000	0.000	0.000
220	A	220	MET	0	-0.030	-0.008	27.924	-0.007	-0.007	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.892	-0.950	31.340	0.143	0.143	0.000	0.000	0.000	0.000
222	A	222	ALA	0	0.014	0.015	34.277	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	223	ASP	-1	-0.912	-0.958	37.206	0.097	0.097	0.000	0.000	0.000	0.000
224	A	224	SER	0	-0.027	-0.028	35.630	-0.006	-0.006	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.039	-0.017	38.235	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	226	HIS	0	-0.078	-0.049	38.516	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	227	ASP	-1	-0.825	-0.897	40.904	0.073	0.073	0.000	0.000	0.000	0.000
228	A	228	PHE	0	-0.033	-0.007	38.906	0.000	0.000	0.000	0.000	0.000	0.000

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