FMO DATABASE

FMODB ID: JL5M9

Calculation Name: 2A7K-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2A7K

Chain ID: C

ChEMBL ID:

UniProt ID: Q9XB60

Base Structure: X-ray

Registration Date: 2023-09-20

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	238
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2985109.006572
FMO2-HF: Nuclear repulsion	2892399.998177
FMO2-HF: Total energy	-92709.008395
FMO2-MP2: Total energy	-92977.130912

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(C:1:MET)

Summations of interaction energy for fragment #1(C: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.
-20.933	-12.107	19.305	-9.126	-19.002	-0.047

Interaction energy analysis for fragmet #1(C: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 : -0.037

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	C	3	PHE	0	-0.012	0.006	3.859	1.850	3.294	-0.017	-0.687	-0.741	0.000
4	C	4	GLU	-1	-0.788	-0.869	7.085	-0.224	-0.224	0.000	0.000	0.000	0.000
5	C	5	GLU	-1	-0.880	-0.933	10.281	-0.296	-0.296	0.000	0.000	0.000	0.000
6	C	6	ASN	0	0.012	-0.008	13.756	-0.014	-0.014	0.000	0.000	0.000	0.000
7	C	7	SER	0	-0.004	0.021	17.309	0.002	0.002	0.000	0.000	0.000	0.000
8	C	8	ASP	-1	-0.897	-0.949	20.471	-0.075	-0.075	0.000	0.000	0.000	0.000
9	C	9	GLU	-1	-0.770	-0.868	21.219	-0.069	-0.069	0.000	0.000	0.000	0.000
10	C	10	VAL	0	-0.037	-0.013	18.384	-0.002	-0.002	0.000	0.000	0.000	0.000
11	C	11	ARG	1	0.783	0.875	12.357	0.067	0.067	0.000	0.000	0.000	0.000
12	C	12	VAL	0	-0.010	-0.018	12.804	-0.008	-0.008	0.000	0.000	0.000	0.000
13	C	13	ILE	0	-0.007	-0.007	8.174	0.023	0.023	0.000	0.000	0.000	0.000
14	C	14	THR	0	-0.002	0.001	8.468	-0.008	-0.008	0.000	0.000	0.000	0.000
15	C	15	LEU	0	-0.072	-0.038	5.639	-0.462	-0.462	0.000	0.000	0.000	0.000
16	C	16	ASP	-1	-0.842	-0.938	3.382	-1.695	-0.768	0.015	-0.266	-0.676	0.000
17	C	17	HIS	0	0.041	0.028	2.508	-7.371	-2.883	4.174	-3.423	-5.239	-0.028
18	C	18	PRO	0	0.014	0.004	2.527	-1.020	-0.479	1.242	0.233	-2.016	-0.002
19	C	19	ASN	0	-0.006	0.005	5.239	-0.194	-0.150	-0.001	-0.005	-0.038	0.000
20	C	20	LYS	1	0.925	0.941	7.543	0.161	0.161	0.000	0.000	0.000	0.000
21	C	21	HIS	0	0.017	0.014	9.395	-0.106	-0.106	0.000	0.000	0.000	0.000
22	C	22	ASN	0	0.023	0.018	5.693	-0.321	-0.321	0.000	0.000	0.000	0.000
23	C	23	PRO	0	0.032	0.032	6.843	-0.098	-0.098	0.000	0.000	0.000	0.000
24	C	24	PHE	0	0.013	-0.012	6.141	0.969	1.119	-0.001	-0.005	-0.144	0.000
25	C	25	SER	0	0.021	0.018	3.174	-0.881	-0.131	0.391	-0.328	-0.812	0.000
26	C	26	ARG	1	0.933	0.939	6.149	-0.564	-0.482	-0.001	-0.005	-0.076	0.000
27	C	27	THR	0	0.002	0.006	2.477	-1.547	-2.268	4.942	-1.204	-3.016	0.007
28	C	28	LEU	0	0.024	0.033	2.391	-4.123	-2.072	1.993	-1.132	-2.912	-0.001
29	C	29	GLU	-1	-0.806	-0.902	3.347	-0.603	-0.929	0.037	0.418	-0.128	0.000
30	C	30	THR	0	-0.041	-0.028	6.305	-0.424	-0.424	0.000	0.000	0.000	0.000
31	C	31	SER	0	-0.013	-0.014	2.013	-5.723	-6.587	6.532	-2.607	-3.060	-0.023
32	C	32	VAL	0	0.017	0.013	4.066	0.247	0.507	-0.001	-0.115	-0.144	0.000
33	C	33	LYS	1	0.884	0.946	7.058	-0.014	-0.014	0.000	0.000	0.000	0.000
34	C	34	ASP	-1	-0.889	-0.949	7.135	-0.101	-0.101	0.000	0.000	0.000	0.000
35	C	35	ALA	0	-0.014	-0.005	7.051	0.100	0.100	0.000	0.000	0.000	0.000
36	C	36	LEU	0	-0.024	-0.011	8.925	0.061	0.061	0.000	0.000	0.000	0.000
37	C	37	ALA	0	-0.021	-0.007	11.818	0.043	0.043	0.000	0.000	0.000	0.000
38	C	38	ARG	1	0.837	0.906	6.466	-0.022	-0.022	0.000	0.000	0.000	0.000
39	C	39	ALA	0	0.050	0.025	12.938	0.015	0.015	0.000	0.000	0.000	0.000
40	C	40	ASN	0	-0.045	-0.032	14.849	0.013	0.013	0.000	0.000	0.000	0.000
41	C	41	ALA	0	-0.023	-0.016	16.735	0.008	0.008	0.000	0.000	0.000	0.000
42	C	42	ASP	-1	-0.765	-0.846	16.419	-0.028	-0.028	0.000	0.000	0.000	0.000
43	C	43	ASP	-1	-0.934	-0.978	18.435	-0.032	-0.032	0.000	0.000	0.000	0.000
44	C	44	SER	0	-0.139	-0.078	19.383	-0.003	-0.003	0.000	0.000	0.000	0.000
45	C	45	VAL	0	-0.036	0.000	16.558	-0.007	-0.007	0.000	0.000	0.000	0.000
46	C	46	ARG	1	0.863	0.900	19.970	0.050	0.050	0.000	0.000	0.000	0.000
47	C	47	ALA	0	-0.024	-0.004	20.583	0.006	0.006	0.000	0.000	0.000	0.000
48	C	48	VAL	0	-0.009	0.000	14.170	-0.005	-0.005	0.000	0.000	0.000	0.000
49	C	49	VAL	0	0.013	0.009	15.152	0.015	0.015	0.000	0.000	0.000	0.000
50	C	50	VAL	0	-0.001	0.006	10.311	-0.039	-0.039	0.000	0.000	0.000	0.000
51	C	51	TYR	0	0.030	0.012	11.212	0.082	0.082	0.000	0.000	0.000	0.000
52	C	52	GLY	0	0.053	0.028	9.475	-0.183	-0.183	0.000	0.000	0.000	0.000
53	C	53	GLY	0	0.046	0.026	9.336	-0.152	-0.152	0.000	0.000	0.000	0.000
54	C	54	ALA	0	0.023	0.007	11.477	0.082	0.082	0.000	0.000	0.000	0.000
55	C	55	GLU	-1	-0.916	-0.955	13.557	-0.193	-0.193	0.000	0.000	0.000	0.000
56	C	56	ARG	1	0.711	0.857	5.947	1.172	1.172	0.000	0.000	0.000	0.000
57	C	57	SER	0	-0.055	-0.028	11.907	-0.005	-0.005	0.000	0.000	0.000	0.000
58	C	58	PHE	0	-0.063	-0.017	10.424	-0.051	-0.051	0.000	0.000	0.000	0.000
59	C	59	SER	0	0.018	-0.007	9.143	-0.041	-0.041	0.000	0.000	0.000	0.000
60	C	60	ALA	0	-0.010	-0.014	10.680	-0.037	-0.037	0.000	0.000	0.000	0.000
61	C	61	GLY	0	0.017	0.024	11.422	-0.021	-0.021	0.000	0.000	0.000	0.000
62	C	62	GLY	0	0.022	0.000	10.590	0.213	0.213	0.000	0.000	0.000	0.000
63	C	63	ASP	-1	-0.775	-0.889	11.197	0.303	0.303	0.000	0.000	0.000	0.000
64	C	64	PHE	0	0.046	0.003	12.826	-0.047	-0.047	0.000	0.000	0.000	0.000
65	C	65	ASN	0	-0.072	-0.041	15.409	-0.089	-0.089	0.000	0.000	0.000	0.000
66	C	66	GLU	-1	-0.924	-0.953	9.780	0.833	0.833	0.000	0.000	0.000	0.000
67	C	67	VAL	0	-0.016	-0.009	14.653	-0.047	-0.047	0.000	0.000	0.000	0.000
68	C	68	LYS	1	0.790	0.894	16.994	-0.249	-0.249	0.000	0.000	0.000	0.000
69	C	69	GLN	0	-0.084	-0.051	16.558	-0.045	-0.045	0.000	0.000	0.000	0.000
70	C	70	LEU	0	-0.060	-0.005	15.191	-0.010	-0.010	0.000	0.000	0.000	0.000
71	C	71	SER	0	-0.050	-0.034	19.017	-0.030	-0.030	0.000	0.000	0.000	0.000
72	C	72	ARG	1	0.762	0.842	21.761	-0.151	-0.151	0.000	0.000	0.000	0.000
73	C	73	SER	0	0.018	0.000	22.454	0.014	0.014	0.000	0.000	0.000	0.000
74	C	74	GLU	-1	-0.790	-0.898	22.458	0.148	0.148	0.000	0.000	0.000	0.000
75	C	75	ASP	-1	-0.790	-0.884	18.231	0.231	0.231	0.000	0.000	0.000	0.000
76	C	76	ILE	0	-0.002	-0.003	17.658	0.046	0.046	0.000	0.000	0.000	0.000
77	C	77	GLU	-1	-0.796	-0.870	19.297	0.147	0.147	0.000	0.000	0.000	0.000
78	C	78	GLU	-1	-0.763	-0.845	14.663	0.449	0.449	0.000	0.000	0.000	0.000
79	C	79	TRP	0	-0.002	-0.009	13.351	0.000	0.000	0.000	0.000	0.000	0.000
80	C	80	ILE	0	-0.017	-0.013	15.814	0.007	0.007	0.000	0.000	0.000	0.000
81	C	81	ASP	-1	-0.765	-0.876	18.040	0.143	0.143	0.000	0.000	0.000	0.000
82	C	82	ARG	1	0.778	0.867	11.010	-0.678	-0.678	0.000	0.000	0.000	0.000
83	C	83	VAL	0	0.000	-0.007	13.306	-0.017	-0.017	0.000	0.000	0.000	0.000
84	C	84	ILE	0	0.005	0.002	14.786	-0.042	-0.042	0.000	0.000	0.000	0.000
85	C	85	ASP	-1	-0.831	-0.920	14.176	0.122	0.122	0.000	0.000	0.000	0.000
86	C	86	LEU	0	-0.053	-0.025	9.532	-0.054	-0.054	0.000	0.000	0.000	0.000
87	C	87	TYR	0	-0.004	-0.031	12.753	-0.049	-0.049	0.000	0.000	0.000	0.000
88	C	88	GLN	0	0.030	-0.021	15.838	-0.042	-0.042	0.000	0.000	0.000	0.000
89	C	89	ALA	0	-0.024	0.002	13.396	-0.017	-0.017	0.000	0.000	0.000	0.000
90	C	90	VAL	0	-0.004	0.001	13.844	-0.019	-0.019	0.000	0.000	0.000	0.000
91	C	91	LEU	0	-0.043	-0.006	16.074	-0.003	-0.003	0.000	0.000	0.000	0.000
92	C	92	ASN	0	-0.049	-0.037	18.783	0.002	0.002	0.000	0.000	0.000	0.000
93	C	93	VAL	0	0.001	0.016	15.508	0.000	0.000	0.000	0.000	0.000	0.000
94	C	94	ASN	0	-0.040	-0.031	18.615	0.007	0.007	0.000	0.000	0.000	0.000
95	C	95	LYS	1	0.847	0.942	19.103	0.058	0.058	0.000	0.000	0.000	0.000
96	C	96	PRO	0	0.015	-0.001	20.867	-0.003	-0.003	0.000	0.000	0.000	0.000
97	C	97	THR	0	-0.001	0.000	17.286	-0.008	-0.008	0.000	0.000	0.000	0.000
98	C	98	ILE	0	-0.024	-0.011	18.185	0.019	0.019	0.000	0.000	0.000	0.000
99	C	99	ALA	0	0.004	0.011	15.669	-0.036	-0.036	0.000	0.000	0.000	0.000
100	C	100	ALA	0	0.012	0.000	15.244	0.031	0.031	0.000	0.000	0.000	0.000
101	C	101	VAL	0	-0.002	-0.022	14.919	-0.039	-0.039	0.000	0.000	0.000	0.000
102	C	102	ASP	-1	-0.713	-0.859	15.050	-0.125	-0.125	0.000	0.000	0.000	0.000
103	C	103	GLY	0	-0.008	0.008	15.025	0.006	0.006	0.000	0.000	0.000	0.000
104	C	104	TYR	0	0.000	-0.015	15.117	0.015	0.015	0.000	0.000	0.000	0.000
105	C	105	ALA	0	0.032	0.008	14.108	-0.013	-0.013	0.000	0.000	0.000	0.000
106	C	106	ILE	0	-0.015	-0.005	14.720	-0.013	-0.013	0.000	0.000	0.000	0.000
107	C	107	GLY	0	0.055	0.025	15.203	0.050	0.050	0.000	0.000	0.000	0.000
108	C	108	MET	0	-0.027	0.007	11.704	-0.017	-0.017	0.000	0.000	0.000	0.000
109	C	109	GLY	0	0.017	0.011	12.913	-0.031	-0.031	0.000	0.000	0.000	0.000
110	C	110	PHE	0	0.000	-0.009	13.754	-0.065	-0.065	0.000	0.000	0.000	0.000
111	C	111	GLN	0	-0.012	-0.024	16.957	-0.015	-0.015	0.000	0.000	0.000	0.000
112	C	112	PHE	0	0.034	0.013	10.736	-0.013	-0.013	0.000	0.000	0.000	0.000
113	C	113	ALA	0	0.039	0.021	15.031	-0.036	-0.036	0.000	0.000	0.000	0.000
114	C	114	LEU	0	-0.061	-0.028	16.631	-0.016	-0.016	0.000	0.000	0.000	0.000
115	C	115	MET	0	-0.029	0.015	16.908	0.001	0.001	0.000	0.000	0.000	0.000
116	C	116	PHE	0	-0.007	0.001	13.149	-0.012	-0.012	0.000	0.000	0.000	0.000
117	C	117	ASP	-1	-0.750	-0.842	19.189	-0.040	-0.040	0.000	0.000	0.000	0.000
118	C	118	GLN	0	-0.082	-0.049	21.456	0.010	0.010	0.000	0.000	0.000	0.000
119	C	119	ARG	1	0.809	0.898	18.983	0.023	0.023	0.000	0.000	0.000	0.000
120	C	120	LEU	0	-0.016	0.007	19.919	0.015	0.015	0.000	0.000	0.000	0.000
121	C	121	MET	0	-0.043	0.007	19.465	-0.007	-0.007	0.000	0.000	0.000	0.000
122	C	122	ALA	0	0.072	0.038	19.943	0.002	0.002	0.000	0.000	0.000	0.000
123	C	123	SER	0	-0.061	-0.074	21.604	0.011	0.011	0.000	0.000	0.000	0.000
124	C	124	THR	0	0.002	0.000	21.359	0.010	0.010	0.000	0.000	0.000	0.000
125	C	125	ALA	0	-0.029	0.002	19.078	0.008	0.008	0.000	0.000	0.000	0.000
126	C	126	ASN	0	-0.063	-0.046	19.286	0.020	0.020	0.000	0.000	0.000	0.000
127	C	127	PHE	0	0.043	0.014	18.801	0.010	0.010	0.000	0.000	0.000	0.000
128	C	128	VAL	0	0.000	-0.014	19.408	0.001	0.001	0.000	0.000	0.000	0.000
129	C	129	MET	0	-0.015	0.031	19.637	0.025	0.025	0.000	0.000	0.000	0.000
130	C	130	PRO	0	0.000	0.000	19.883	-0.008	-0.008	0.000	0.000	0.000	0.000
131	C	131	GLU	-1	-0.758	-0.924	19.580	0.185	0.185	0.000	0.000	0.000	0.000
132	C	132	LEU	0	0.025	0.012	22.276	0.002	0.002	0.000	0.000	0.000	0.000
133	C	133	LYS	1	0.908	0.956	25.335	-0.081	-0.081	0.000	0.000	0.000	0.000
134	C	134	HIS	0	-0.019	-0.001	21.299	0.007	0.007	0.000	0.000	0.000	0.000
135	C	135	GLY	0	0.001	0.009	22.762	0.014	0.014	0.000	0.000	0.000	0.000
136	C	136	ILE	0	-0.035	-0.006	19.493	0.008	0.008	0.000	0.000	0.000	0.000
137	C	137	GLY	0	0.050	0.010	22.749	-0.017	-0.017	0.000	0.000	0.000	0.000
138	C	138	CYS	0	-0.035	0.003	22.329	0.007	0.007	0.000	0.000	0.000	0.000
139	C	139	SER	0	-0.008	-0.003	23.848	-0.007	-0.007	0.000	0.000	0.000	0.000
140	C	140	VAL	0	0.058	0.021	19.259	-0.014	-0.014	0.000	0.000	0.000	0.000
141	C	141	GLY	0	0.042	0.011	21.633	-0.011	-0.011	0.000	0.000	0.000	0.000
142	C	142	ALA	0	0.017	-0.012	22.348	-0.015	-0.015	0.000	0.000	0.000	0.000
143	C	143	ALA	0	0.000	0.010	24.717	-0.011	-0.011	0.000	0.000	0.000	0.000
144	C	144	ILE	0	0.007	0.010	19.412	-0.012	-0.012	0.000	0.000	0.000	0.000
145	C	145	LEU	0	0.000	0.007	23.651	-0.013	-0.013	0.000	0.000	0.000	0.000
146	C	146	GLY	0	-0.011	-0.007	25.349	-0.008	-0.008	0.000	0.000	0.000	0.000
147	C	147	PHE	0	-0.035	-0.021	25.874	-0.006	-0.006	0.000	0.000	0.000	0.000
148	C	148	THR	0	-0.029	-0.019	23.575	-0.006	-0.006	0.000	0.000	0.000	0.000
149	C	149	HIS	1	0.807	0.889	24.983	-0.018	-0.018	0.000	0.000	0.000	0.000
150	C	150	GLY	0	0.052	0.049	29.220	-0.002	-0.002	0.000	0.000	0.000	0.000
151	C	151	PHE	0	0.009	-0.013	31.253	0.003	0.003	0.000	0.000	0.000	0.000
152	C	152	SER	0	0.039	0.016	32.808	0.003	0.003	0.000	0.000	0.000	0.000
153	C	153	THR	0	0.051	0.027	29.075	0.002	0.002	0.000	0.000	0.000	0.000
154	C	154	MET	0	-0.050	0.007	27.563	0.005	0.005	0.000	0.000	0.000	0.000
155	C	155	GLN	0	0.024	-0.007	28.980	0.003	0.003	0.000	0.000	0.000	0.000
156	C	156	GLU	-1	-0.834	-0.878	31.262	0.032	0.032	0.000	0.000	0.000	0.000
157	C	157	ILE	0	0.000	0.005	25.165	0.004	0.004	0.000	0.000	0.000	0.000
158	C	158	ILE	0	-0.017	-0.018	25.045	0.007	0.007	0.000	0.000	0.000	0.000
159	C	159	TYR	0	-0.011	-0.012	27.482	0.005	0.005	0.000	0.000	0.000	0.000
160	C	160	GLN	0	-0.035	-0.008	29.906	0.000	0.000	0.000	0.000	0.000	0.000
161	C	161	CYS	0	-0.099	-0.021	25.890	0.006	0.006	0.000	0.000	0.000	0.000
162	C	162	GLN	0	-0.008	0.001	26.357	0.000	0.000	0.000	0.000	0.000	0.000
163	C	163	SER	0	-0.020	-0.012	23.226	0.010	0.010	0.000	0.000	0.000	0.000
164	C	164	LEU	0	-0.032	-0.013	23.455	-0.006	-0.006	0.000	0.000	0.000	0.000
165	C	165	ASP	-1	-0.780	-0.891	23.523	-0.004	-0.004	0.000	0.000	0.000	0.000
166	C	166	ALA	0	0.092	0.029	24.672	0.001	0.001	0.000	0.000	0.000	0.000
167	C	167	PRO	0	-0.012	-0.012	25.847	0.000	0.000	0.000	0.000	0.000	0.000
168	C	168	ARG	1	0.875	0.932	27.572	-0.025	-0.025	0.000	0.000	0.000	0.000
169	C	169	CYS	0	-0.044	-0.020	24.046	0.005	0.005	0.000	0.000	0.000	0.000
170	C	170	VAL	0	-0.013	-0.007	26.364	-0.002	-0.002	0.000	0.000	0.000	0.000
171	C	171	ASP	-1	-0.983	-0.976	28.980	0.007	0.007	0.000	0.000	0.000	0.000
172	C	172	TYR	0	-0.041	-0.058	27.733	0.002	0.002	0.000	0.000	0.000	0.000
173	C	173	ARG	1	0.928	0.962	28.677	0.011	0.011	0.000	0.000	0.000	0.000
174	C	174	LEU	0	-0.021	0.002	23.441	0.001	0.001	0.000	0.000	0.000	0.000
175	C	175	VAL	0	-0.023	-0.013	21.930	-0.005	-0.005	0.000	0.000	0.000	0.000
176	C	176	ASN	0	-0.018	-0.013	24.300	0.003	0.003	0.000	0.000	0.000	0.000
177	C	177	GLN	0	0.008	-0.005	24.819	-0.005	-0.005	0.000	0.000	0.000	0.000
178	C	178	VAL	0	0.010	0.011	24.348	-0.003	-0.003	0.000	0.000	0.000	0.000
179	C	179	VAL	0	-0.028	0.004	23.019	0.003	0.003	0.000	0.000	0.000	0.000
180	C	180	GLU	-1	-0.798	-0.872	24.129	-0.064	-0.064	0.000	0.000	0.000	0.000
181	C	181	SER	0	0.033	-0.028	19.270	0.000	0.000	0.000	0.000	0.000	0.000
182	C	182	SER	0	-0.067	-0.032	19.986	-0.018	-0.018	0.000	0.000	0.000	0.000
183	C	183	ALA	0	0.015	0.012	22.177	0.001	0.001	0.000	0.000	0.000	0.000
184	C	184	LEU	0	-0.038	-0.009	17.562	0.002	0.002	0.000	0.000	0.000	0.000
185	C	185	LEU	0	0.025	0.017	15.221	0.000	0.000	0.000	0.000	0.000	0.000
186	C	186	ASP	-1	-0.839	-0.924	18.541	-0.138	-0.138	0.000	0.000	0.000	0.000
187	C	187	ALA	0	-0.007	0.017	21.720	0.013	0.013	0.000	0.000	0.000	0.000
188	C	188	ALA	0	0.003	-0.012	18.758	0.011	0.011	0.000	0.000	0.000	0.000
189	C	189	ILE	0	0.046	0.009	17.581	0.008	0.008	0.000	0.000	0.000	0.000
190	C	190	THR	0	-0.055	-0.029	20.845	0.015	0.015	0.000	0.000	0.000	0.000
191	C	191	GLN	0	-0.003	-0.016	23.539	0.013	0.013	0.000	0.000	0.000	0.000
192	C	192	ALA	0	0.004	0.010	20.387	0.008	0.008	0.000	0.000	0.000	0.000
193	C	193	HIS	1	0.833	0.882	22.453	0.094	0.094	0.000	0.000	0.000	0.000
194	C	194	VAL	0	-0.038	-0.006	25.066	0.008	0.008	0.000	0.000	0.000	0.000
195	C	195	MET	0	-0.021	-0.008	24.575	0.005	0.005	0.000	0.000	0.000	0.000
196	C	196	ALA	0	0.001	0.022	23.725	0.006	0.006	0.000	0.000	0.000	0.000
197	C	197	SER	0	-0.066	-0.048	25.545	0.008	0.008	0.000	0.000	0.000	0.000
198	C	198	TYR	0	-0.012	0.005	28.559	0.005	0.005	0.000	0.000	0.000	0.000
199	C	199	PRO	0	0.006	-0.019	29.487	-0.001	-0.001	0.000	0.000	0.000	0.000
200	C	200	ALA	0	0.052	0.034	27.213	0.002	0.002	0.000	0.000	0.000	0.000
201	C	201	SER	0	0.003	0.008	28.461	0.001	0.001	0.000	0.000	0.000	0.000
202	C	202	ALA	0	0.040	0.017	30.655	0.002	0.002	0.000	0.000	0.000	0.000
203	C	203	PHE	0	0.023	0.027	23.951	0.003	0.003	0.000	0.000	0.000	0.000
204	C	204	ILE	0	0.026	0.017	25.023	0.001	0.001	0.000	0.000	0.000	0.000
205	C	205	ASN	0	-0.041	-0.029	27.228	0.003	0.003	0.000	0.000	0.000	0.000
206	C	206	THR	0	-0.022	-0.020	30.136	0.004	0.004	0.000	0.000	0.000	0.000
207	C	207	LYS	1	0.834	0.918	20.266	0.062	0.062	0.000	0.000	0.000	0.000
208	C	208	ARG	1	0.943	0.975	24.182	0.006	0.006	0.000	0.000	0.000	0.000
209	C	209	ALA	0	-0.049	-0.024	27.087	0.005	0.005	0.000	0.000	0.000	0.000
210	C	210	VAL	0	-0.005	-0.011	27.314	0.004	0.004	0.000	0.000	0.000	0.000
211	C	211	ASN	0	0.019	-0.005	22.466	0.006	0.006	0.000	0.000	0.000	0.000
212	C	212	LYS	1	0.868	0.949	25.669	-0.012	-0.012	0.000	0.000	0.000	0.000
213	C	213	PRO	0	-0.014	-0.011	27.648	0.006	0.006	0.000	0.000	0.000	0.000
214	C	214	PHE	0	0.054	0.025	22.105	0.007	0.007	0.000	0.000	0.000	0.000
215	C	215	ILE	0	0.035	0.018	22.175	0.009	0.009	0.000	0.000	0.000	0.000
216	C	216	HIS	0	0.031	0.018	24.048	0.005	0.005	0.000	0.000	0.000	0.000
217	C	217	LEU	0	0.015	0.030	25.112	0.005	0.005	0.000	0.000	0.000	0.000
218	C	218	LEU	0	-0.006	0.002	19.463	0.010	0.010	0.000	0.000	0.000	0.000
219	C	219	GLU	-1	-0.790	-0.883	22.143	0.096	0.096	0.000	0.000	0.000	0.000
220	C	220	GLN	0	-0.065	-0.039	24.415	0.004	0.004	0.000	0.000	0.000	0.000
221	C	221	THR	0	-0.040	-0.037	23.031	0.004	0.004	0.000	0.000	0.000	0.000
222	C	222	ARG	1	0.741	0.867	18.444	-0.112	-0.112	0.000	0.000	0.000	0.000
223	C	223	ASP	-1	-0.818	-0.914	23.110	0.110	0.110	0.000	0.000	0.000	0.000
224	C	224	ALA	0	-0.041	-0.022	26.249	0.001	0.001	0.000	0.000	0.000	0.000
225	C	225	SER	0	-0.044	-0.035	23.545	0.000	0.000	0.000	0.000	0.000	0.000
226	C	226	LYS	1	0.785	0.897	22.232	-0.129	-0.129	0.000	0.000	0.000	0.000
227	C	227	ALA	0	-0.015	0.002	25.655	-0.001	-0.001	0.000	0.000	0.000	0.000
228	C	228	VAL	0	-0.004	-0.007	27.283	-0.004	-0.004	0.000	0.000	0.000	0.000
229	C	229	HIS	0	0.038	0.020	23.656	-0.005	-0.005	0.000	0.000	0.000	0.000
230	C	230	LYS	1	0.853	0.916	26.804	-0.119	-0.119	0.000	0.000	0.000	0.000
231	C	231	ALA	0	0.012	0.011	29.145	-0.004	-0.004	0.000	0.000	0.000	0.000
232	C	232	ALA	0	-0.003	0.000	28.458	-0.004	-0.004	0.000	0.000	0.000	0.000
233	C	233	PHE	0	-0.010	-0.011	23.914	-0.004	-0.004	0.000	0.000	0.000	0.000
234	C	234	GLN	0	-0.040	-0.020	29.099	-0.002	-0.002	0.000	0.000	0.000	0.000
235	C	235	ALA	0	-0.032	-0.008	32.377	-0.005	-0.005	0.000	0.000	0.000	0.000
236	C	236	ARG	1	0.827	0.914	25.485	-0.125	-0.125	0.000	0.000	0.000	0.000
237	C	237	ASP	-1	-0.804	-0.887	28.720	0.106	0.106	0.000	0.000	0.000	0.000
238	C	238	ALA	0	-0.096	-0.033	31.813	-0.008	-0.008	0.000	0.000	0.000	0.000

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