FMO DATABASE

FMODB ID: N1K4Q

Calculation Name: 3KR9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3KR9

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H2

Base Structure: X-ray

Registration Date: 2023-06-19

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	222
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2569180.435515
FMO2-HF: Nuclear repulsion	2484256.321336
FMO2-HF: Total energy	-84924.114179
FMO2-MP2: Total energy	-85176.840956

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.
-23.594	-16.554	15.142	-6.913	-15.269	-0.057

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 : -0.034 / q_NPA : -0.010

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	SER	0	-0.044	-0.031	3.884	1.588	3.099	-0.016	-0.798	-0.697	0.002
4	A	4	LYS	1	0.946	0.960	7.053	-0.166	-0.166	0.000	0.000	0.000	0.000
5	A	5	ARG	1	0.851	0.915	9.820	0.378	0.378	0.000	0.000	0.000	0.000
6	A	6	LEU	0	0.009	0.002	7.598	-0.005	-0.005	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.786	-0.856	6.092	-1.048	-1.048	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.010	-0.004	8.304	0.009	0.009	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.017	0.002	11.497	0.027	0.027	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.034	0.009	8.353	0.041	0.041	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.063	-0.035	10.387	0.101	0.101	0.000	0.000	0.000	0.000
12	A	12	PHE	0	0.018	0.012	12.581	0.073	0.073	0.000	0.000	0.000	0.000
13	A	13	VAL	0	-0.044	-0.014	12.131	0.058	0.058	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.008	-0.015	14.961	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	15	GLN	0	-0.003	-0.009	15.156	-0.066	-0.066	0.000	0.000	0.000	0.000
16	A	16	GLY	0	-0.043	-0.029	16.149	0.047	0.047	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.005	0.011	16.137	0.029	0.029	0.000	0.000	0.000	0.000
18	A	18	ILE	0	-0.034	-0.005	16.006	-0.011	-0.011	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.008	0.006	10.602	0.002	0.002	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.011	0.000	14.267	0.019	0.019	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.751	-0.830	9.330	-1.334	-1.334	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.007	-0.014	12.481	0.020	0.020	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.027	-0.014	13.746	0.003	0.003	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.075	-0.050	8.181	-0.153	-0.153	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.802	-0.905	7.927	-1.295	-1.295	0.000	0.000	0.000	0.000
26	A	26	HIS	1	0.794	0.894	5.369	0.803	0.803	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.041	0.018	5.285	0.002	0.002	0.000	0.000	0.000	0.000
28	A	28	TYR	0	-0.038	-0.026	2.170	-1.551	-1.173	5.798	-1.646	-4.529	-0.004
29	A	29	LEU	0	0.048	0.036	2.958	-1.514	-1.431	0.094	0.719	-0.896	-0.009
30	A	30	PRO	0	0.026	0.000	5.719	0.162	0.162	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.031	-0.021	2.652	-0.895	-0.073	1.439	-0.386	-1.875	-0.003
32	A	32	GLU	-1	-0.823	-0.903	2.170	-17.438	-13.438	3.567	-3.350	-4.217	-0.046
33	A	33	LEU	0	-0.007	-0.005	4.333	0.599	0.788	0.001	-0.025	-0.165	0.000
34	A	34	VAL	0	-0.019	-0.009	7.824	0.304	0.304	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.852	-0.912	4.505	4.122	4.699	0.022	-0.140	-0.460	-0.001
36	A	36	ARG	1	0.674	0.806	5.408	1.740	1.740	0.000	0.000	0.000	0.000
37	A	37	GLY	0	-0.012	0.002	8.855	0.073	0.073	0.000	0.000	0.000	0.000
38	A	38	GLN	0	0.008	0.003	10.500	-0.081	-0.081	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.024	-0.005	10.265	0.044	0.044	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.906	0.963	13.592	0.206	0.206	0.000	0.000	0.000	0.000
41	A	41	SER	0	-0.041	-0.037	13.232	0.089	0.089	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.005	0.009	10.556	-0.057	-0.057	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.006	0.008	12.687	0.077	0.077	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.028	0.021	9.475	-0.086	-0.086	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.031	0.007	11.544	0.102	0.102	0.000	0.000	0.000	0.000
46	A	46	GLH	0	-0.076	-0.065	10.440	-0.042	-0.042	0.000	0.000	0.000	0.000
47	A	47	VAL	0	0.031	0.024	15.271	0.048	0.048	0.000	0.000	0.000	0.000
48	A	48	VAL	0	-0.005	-0.008	16.954	0.038	0.038	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.757	-0.888	16.469	-0.196	-0.196	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.009	0.009	15.777	0.003	0.003	0.000	0.000	0.000	0.000
51	A	51	PRO	0	0.014	-0.013	12.192	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	52	TYR	0	0.020	0.027	11.488	-0.067	-0.067	0.000	0.000	0.000	0.000
53	A	53	GLN	0	0.005	-0.017	12.180	0.010	0.010	0.000	0.000	0.000	0.000
54	A	54	SER	0	-0.040	-0.005	9.337	-0.033	-0.033	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.047	0.027	7.603	-0.020	-0.020	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.001	0.003	8.004	0.067	0.067	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.882	0.951	9.728	0.107	0.107	0.000	0.000	0.000	0.000
58	A	58	ASN	0	-0.018	-0.017	4.140	0.245	0.396	-0.001	-0.010	-0.140	0.000
59	A	59	VAL	0	0.044	0.024	5.727	0.405	0.405	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.903	-0.956	7.396	0.265	0.265	0.000	0.000	0.000	0.000
61	A	61	ALA	0	-0.042	-0.013	7.090	0.058	0.058	0.000	0.000	0.000	0.000
62	A	62	HIS	1	0.800	0.873	2.635	-8.040	-8.711	4.238	-1.277	-2.290	0.004
63	A	63	GLY	0	0.014	0.023	7.206	-0.084	-0.084	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.038	-0.024	6.471	-0.150	-0.150	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.908	0.934	10.255	-0.289	-0.289	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.921	-0.957	12.882	0.008	0.008	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.863	0.929	11.763	-0.082	-0.082	0.000	0.000	0.000	0.000
68	A	68	ILE	0	0.007	0.018	7.406	-0.077	-0.077	0.000	0.000	0.000	0.000
69	A	69	GLN	0	0.068	0.054	11.544	0.052	0.052	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.008	-0.007	10.286	-0.088	-0.088	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.700	0.806	13.233	0.288	0.288	0.000	0.000	0.000	0.000
72	A	72	LEU	0	0.010	0.010	16.579	-0.040	-0.040	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.010	0.006	18.412	0.031	0.031	0.000	0.000	0.000	0.000
74	A	74	ASN	0	-0.007	-0.015	18.977	-0.053	-0.053	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.030	0.005	19.651	0.013	0.013	0.000	0.000	0.000	0.000
76	A	76	LEU	0	0.020	0.021	19.559	-0.021	-0.021	0.000	0.000	0.000	0.000
77	A	77	ALA	0	-0.012	0.000	21.679	0.018	0.018	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.047	-0.014	17.222	0.011	0.011	0.000	0.000	0.000	0.000
79	A	79	PHE	0	0.005	-0.006	18.842	-0.012	-0.012	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.800	-0.892	20.764	-0.156	-0.156	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.816	-0.912	23.415	-0.180	-0.180	0.000	0.000	0.000	0.000
82	A	82	THR	0	-0.045	-0.024	24.427	0.004	0.004	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.790	-0.862	19.772	-0.200	-0.200	0.000	0.000	0.000	0.000
84	A	84	GLN	0	-0.072	-0.039	20.665	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	85	VAL	0	-0.021	-0.012	17.618	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	86	SER	0	0.008	0.004	19.252	0.001	0.001	0.000	0.000	0.000	0.000
87	A	87	VAL	0	-0.003	-0.005	16.361	0.000	0.000	0.000	0.000	0.000	0.000
88	A	88	ILE	0	0.003	-0.002	16.368	-0.027	-0.027	0.000	0.000	0.000	0.000
89	A	89	THR	0	-0.021	-0.035	12.130	0.020	0.020	0.000	0.000	0.000	0.000
90	A	90	ILE	0	0.016	0.000	14.806	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	91	ALA	0	0.028	0.006	13.074	0.042	0.042	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.021	0.026	15.171	-0.018	-0.018	0.000	0.000	0.000	0.000
93	A	93	MET	0	0.005	0.018	16.073	0.052	0.052	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.014	0.013	19.413	0.011	0.011	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.056	0.017	23.100	-0.009	-0.009	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.894	0.924	24.488	0.148	0.148	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.031	-0.005	21.599	0.011	0.011	0.000	0.000	0.000	0.000
98	A	98	ILE	0	0.022	0.013	19.624	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	99	ALA	0	0.037	0.017	22.448	0.001	0.001	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.793	0.880	25.899	0.195	0.195	0.000	0.000	0.000	0.000
101	A	101	ILE	0	-0.009	-0.012	20.019	0.007	0.007	0.000	0.000	0.000	0.000
102	A	102	LEU	0	0.005	0.002	21.751	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.816	-0.912	24.667	-0.145	-0.145	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.857	-0.915	25.991	-0.185	-0.185	0.000	0.000	0.000	0.000
105	A	105	GLY	0	0.004	0.003	25.448	0.005	0.005	0.000	0.000	0.000	0.000
106	A	106	LEU	0	0.010	0.015	26.485	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	107	GLY	0	-0.049	-0.030	28.326	0.002	0.002	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.802	0.893	24.484	0.203	0.203	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.030	-0.020	23.021	-0.012	-0.012	0.000	0.000	0.000	0.000
110	A	110	ALA	0	-0.027	-0.009	25.967	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	111	ASN	0	-0.072	-0.034	26.514	0.010	0.010	0.000	0.000	0.000	0.000
112	A	112	VAL	0	-0.025	0.005	21.166	-0.011	-0.011	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.871	-0.901	21.506	-0.272	-0.272	0.000	0.000	0.000	0.000
114	A	114	ARG	1	0.788	0.865	18.663	0.319	0.319	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.002	0.005	19.720	-0.032	-0.032	0.000	0.000	0.000	0.000
116	A	116	ILE	0	-0.012	-0.007	15.490	0.022	0.022	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.003	-0.002	17.071	-0.053	-0.053	0.000	0.000	0.000	0.000
118	A	118	GLN	0	-0.004	-0.002	15.123	-0.010	-0.010	0.000	0.000	0.000	0.000
119	A	119	PRO	0	0.021	0.010	17.929	-0.022	-0.022	0.000	0.000	0.000	0.000
120	A	120	ASN	0	-0.063	-0.060	18.507	-0.012	-0.012	0.000	0.000	0.000	0.000
121	A	121	ASN	0	-0.022	-0.016	20.946	0.024	0.024	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.750	0.842	24.747	0.128	0.128	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.719	-0.859	24.102	-0.181	-0.181	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.728	-0.845	26.362	-0.145	-0.145	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.772	-0.858	29.337	-0.143	-0.143	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.024	-0.004	23.102	0.002	0.002	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.796	0.886	25.413	0.175	0.175	0.000	0.000	0.000	0.000
128	A	128	ILE	0	-0.021	-0.005	29.228	0.005	0.005	0.000	0.000	0.000	0.000
129	A	129	TRP	0	-0.058	-0.043	26.826	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	130	LEU	0	0.009	-0.008	25.131	0.001	0.001	0.000	0.000	0.000	0.000
131	A	131	GLN	0	0.009	-0.003	29.347	0.010	0.010	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.908	-0.945	32.722	-0.113	-0.113	0.000	0.000	0.000	0.000
133	A	133	HIS	1	0.782	0.894	30.691	0.154	0.154	0.000	0.000	0.000	0.000
134	A	134	GLY	0	-0.004	0.018	31.658	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	135	PHE	0	-0.028	-0.008	26.527	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	136	GLN	0	-0.020	-0.026	28.762	0.016	0.016	0.000	0.000	0.000	0.000
137	A	137	ILE	0	-0.017	-0.036	24.795	-0.015	-0.015	0.000	0.000	0.000	0.000
138	A	138	VAL	0	-0.017	-0.009	23.539	0.016	0.016	0.000	0.000	0.000	0.000
139	A	139	ALA	0	0.012	0.007	21.738	0.009	0.009	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.737	-0.860	21.563	-0.190	-0.190	0.000	0.000	0.000	0.000
141	A	141	SER	0	-0.015	-0.014	18.033	0.010	0.010	0.000	0.000	0.000	0.000
142	A	142	ILE	0	-0.017	-0.001	19.636	-0.024	-0.024	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.014	0.010	13.983	0.023	0.023	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.829	-0.923	17.253	-0.053	-0.053	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.839	-0.922	11.017	-0.250	-0.250	0.000	0.000	0.000	0.000
146	A	146	ALA	0	-0.001	-0.013	14.501	-0.028	-0.028	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.035	0.030	16.192	-0.009	-0.009	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.887	0.952	18.143	0.165	0.165	0.000	0.000	0.000	0.000
149	A	149	PHE	0	0.055	0.030	18.393	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	150	TYR	0	-0.048	-0.031	16.190	-0.032	-0.032	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.746	-0.847	18.949	-0.165	-0.165	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.007	-0.006	14.493	-0.041	-0.041	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.007	0.002	18.830	0.036	0.036	0.000	0.000	0.000	0.000
154	A	154	VAL	0	0.015	0.010	18.635	-0.044	-0.044	0.000	0.000	0.000	0.000
155	A	155	VAL	0	-0.015	-0.010	21.160	0.035	0.035	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.746	-0.854	23.213	-0.253	-0.253	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.062	0.034	25.815	0.011	0.011	0.000	0.000	0.000	0.000
158	A	158	GLY	0	-0.007	-0.007	29.019	0.006	0.006	0.000	0.000	0.000	0.000
159	A	159	GLN	0	-0.032	-0.012	32.320	0.000	0.000	0.000	0.000	0.000	0.000
160	A	160	MET	0	0.024	0.045	29.919	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	161	LYS	1	0.863	0.918	34.458	0.105	0.105	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.003	0.012	31.055	0.001	0.001	0.000	0.000	0.000	0.000
163	A	163	SER	0	-0.022	-0.040	35.511	0.006	0.006	0.000	0.000	0.000	0.000
164	A	164	ALA	0	0.029	-0.014	35.655	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	165	SER	0	0.058	0.032	34.621	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	166	ASP	-1	-0.793	-0.865	32.027	-0.108	-0.108	0.000	0.000	0.000	0.000
167	A	167	VAL	0	-0.015	-0.005	30.752	-0.012	-0.012	0.000	0.000	0.000	0.000
168	A	168	ARG	1	0.748	0.850	27.539	0.131	0.131	0.000	0.000	0.000	0.000
169	A	169	PHE	0	-0.005	0.002	29.366	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.090	0.049	27.470	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	171	PRO	0	-0.026	0.005	28.143	0.009	0.009	0.000	0.000	0.000	0.000
172	A	172	PHE	0	-0.051	-0.025	25.560	0.007	0.007	0.000	0.000	0.000	0.000
173	A	173	LEU	0	-0.002	-0.012	22.489	0.008	0.008	0.000	0.000	0.000	0.000
174	A	174	SER	0	-0.035	-0.032	26.479	0.012	0.012	0.000	0.000	0.000	0.000
175	A	175	LYS	1	0.926	0.965	29.194	0.098	0.098	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.880	-0.911	23.492	-0.108	-0.108	0.000	0.000	0.000	0.000
177	A	177	VAL	0	-0.017	-0.005	27.695	0.009	0.009	0.000	0.000	0.000	0.000
178	A	178	SER	0	-0.020	-0.027	23.578	0.012	0.012	0.000	0.000	0.000	0.000
179	A	179	PRO	0	0.005	-0.020	23.955	0.000	0.000	0.000	0.000	0.000	0.000
180	A	180	VAL	0	0.028	0.022	19.929	0.001	0.001	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.003	0.017	23.303	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	182	VAL	0	0.029	0.012	25.836	0.000	0.000	0.000	0.000	0.000	0.000
183	A	183	GLN	0	-0.092	-0.050	22.258	0.002	0.002	0.000	0.000	0.000	0.000
184	A	184	LYS	1	0.788	0.886	23.909	0.162	0.162	0.000	0.000	0.000	0.000
185	A	185	TRP	0	0.022	-0.001	26.352	0.001	0.001	0.000	0.000	0.000	0.000
186	A	186	GLN	0	0.042	0.025	29.971	0.001	0.001	0.000	0.000	0.000	0.000
187	A	187	LYS	1	0.834	0.898	26.685	0.053	0.053	0.000	0.000	0.000	0.000
188	A	188	GLU	-1	-0.842	-0.913	29.047	-0.104	-0.104	0.000	0.000	0.000	0.000
189	A	189	ALA	0	0.036	0.020	31.371	0.002	0.002	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.837	-0.900	31.681	-0.045	-0.045	0.000	0.000	0.000	0.000
191	A	191	LYS	1	0.781	0.879	27.917	0.102	0.102	0.000	0.000	0.000	0.000
192	A	192	LEU	0	-0.006	0.003	34.324	0.001	0.001	0.000	0.000	0.000	0.000
193	A	193	GLU	-1	-0.797	-0.893	36.930	-0.044	-0.044	0.000	0.000	0.000	0.000
194	A	194	PHE	0	-0.022	-0.001	37.085	0.003	0.003	0.000	0.000	0.000	0.000
195	A	195	ALA	0	-0.044	-0.030	37.567	0.002	0.002	0.000	0.000	0.000	0.000
196	A	196	LEU	0	0.000	-0.009	39.520	0.001	0.001	0.000	0.000	0.000	0.000
197	A	197	GLY	0	-0.003	0.009	42.044	0.002	0.002	0.000	0.000	0.000	0.000
198	A	198	GLN	0	-0.084	-0.026	39.136	0.003	0.003	0.000	0.000	0.000	0.000
199	A	199	ILE	0	0.010	0.015	43.098	0.002	0.002	0.000	0.000	0.000	0.000
200	A	200	PRO	0	0.023	0.034	45.838	0.000	0.000	0.000	0.000	0.000	0.000
201	A	201	GLU	-1	-0.852	-0.941	49.442	-0.036	-0.036	0.000	0.000	0.000	0.000
202	A	202	LYS	1	0.847	0.916	51.715	0.034	0.034	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.010	-0.001	48.314	0.000	0.000	0.000	0.000	0.000	0.000
204	A	204	LEU	0	0.035	0.017	49.302	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.856	-0.933	48.782	-0.046	-0.046	0.000	0.000	0.000	0.000
206	A	206	GLU	-1	-0.928	-0.951	44.429	-0.056	-0.056	0.000	0.000	0.000	0.000
207	A	207	ARG	1	0.794	0.864	44.283	0.038	0.038	0.000	0.000	0.000	0.000
208	A	208	GLN	0	-0.026	-0.023	44.606	0.001	0.001	0.000	0.000	0.000	0.000
209	A	209	VAL	0	0.025	0.024	40.806	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	210	LEU	0	-0.040	-0.015	39.239	-0.006	-0.006	0.000	0.000	0.000	0.000
211	A	211	VAL	0	0.033	0.012	40.370	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	212	ASP	-1	-0.839	-0.910	41.783	-0.060	-0.060	0.000	0.000	0.000	0.000
213	A	213	LYS	1	0.821	0.903	36.120	0.078	0.078	0.000	0.000	0.000	0.000
214	A	214	ILE	0	-0.001	0.005	37.376	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	215	GLN	0	-0.063	-0.040	38.820	0.003	0.003	0.000	0.000	0.000	0.000
216	A	216	ALA	0	0.041	0.024	37.421	0.000	0.000	0.000	0.000	0.000	0.000
217	A	217	ILE	0	-0.039	-0.022	33.397	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	218	LYS	1	0.839	0.890	35.478	0.048	0.048	0.000	0.000	0.000	0.000
219	A	219	GLU	-1	-0.906	-0.944	38.020	-0.057	-0.057	0.000	0.000	0.000	0.000
220	A	220	VAL	0	-0.063	-0.025	32.652	0.001	0.001	0.000	0.000	0.000	0.000
221	A	221	LEU	0	-0.029	-0.015	30.983	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	222	HIS	0	-0.068	-0.010	34.606	0.005	0.005	0.000	0.000	0.000	0.000

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