FMO DATABASE

FMODB ID: R9R88

Calculation Name: 1M9U-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1M9U

Chain ID: A

ChEMBL ID:

UniProt ID: Q8MX72

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	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	237
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2737744.20102
FMO2-HF: Nuclear repulsion	2649475.862754
FMO2-HF: Total energy	-88268.338266
FMO2-MP2: Total energy	-88521.351632

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:16:VAL)

Summations of interaction energy for fragment #1(A:16:VAL)

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.
-17.058	-33.124	63.432	-23.808	-23.561	-0.115

Interaction energy analysis for fragmet #1(A:16:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.045 / q_NPA : -0.050

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	18	GLY	0	0.023	0.023	3.601	-0.228	1.909	0.024	-0.968	-1.194	0.004
4	A	19	GLY	0	-0.031	0.004	2.411	-0.258	0.667	1.160	-0.960	-1.125	-0.001
5	A	20	THR	0	-0.019	-0.009	3.074	0.041	-0.742	0.081	0.939	-0.237	0.000
6	A	21	ASN	0	0.036	0.004	5.729	0.394	0.394	0.000	0.000	0.000	0.000
7	A	22	ALA	0	-0.027	0.000	7.053	-0.057	-0.057	0.000	0.000	0.000	0.000
8	A	23	SER	0	-0.033	-0.023	8.845	-0.144	-0.144	0.000	0.000	0.000	0.000
9	A	24	PRO	0	0.009	-0.012	12.131	0.042	0.042	0.000	0.000	0.000	0.000
10	A	25	GLY	0	-0.003	-0.001	14.054	-0.029	-0.029	0.000	0.000	0.000	0.000
11	A	26	GLU	-1	-0.839	-0.895	10.646	0.731	0.731	0.000	0.000	0.000	0.000
12	A	27	PHE	0	-0.001	-0.010	7.654	0.034	0.034	0.000	0.000	0.000	0.000
13	A	28	PRO	0	0.005	0.001	11.399	0.011	0.011	0.000	0.000	0.000	0.000
14	A	29	TRP	0	0.034	0.027	10.862	-0.054	-0.054	0.000	0.000	0.000	0.000
15	A	30	GLN	0	-0.022	-0.008	7.358	0.104	0.104	0.000	0.000	0.000	0.000
16	A	31	LEU	0	-0.007	-0.002	11.152	-0.037	-0.037	0.000	0.000	0.000	0.000
17	A	32	SER	0	0.001	0.018	10.451	0.062	0.062	0.000	0.000	0.000	0.000
18	A	33	GLN	0	0.066	0.016	11.691	-0.038	-0.038	0.000	0.000	0.000	0.000
19	A	34	GLN	0	0.023	0.019	13.510	-0.053	-0.053	0.000	0.000	0.000	0.000
20	A	35	ARG	1	1.021	1.003	15.638	0.094	0.094	0.000	0.000	0.000	0.000
21	A	36	GLN	0	-0.029	-0.018	17.599	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	37	SER	0	-0.034	-0.007	18.929	-0.013	-0.013	0.000	0.000	0.000	0.000
23	A	38	GLY	0	-0.009	0.008	21.400	-0.009	-0.009	0.000	0.000	0.000	0.000
24	A	38	SER	0	-0.016	-0.018	20.301	0.012	0.012	0.000	0.000	0.000	0.000
25	A	38	TRP	0	-0.017	-0.010	18.965	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	39	SER	0	0.039	0.026	14.518	0.000	0.000	0.000	0.000	0.000	0.000
27	A	40	HIS	1	0.847	0.905	7.680	-0.341	-0.341	0.000	0.000	0.000	0.000
28	A	41	SER	0	-0.028	-0.003	11.930	-0.069	-0.069	0.000	0.000	0.000	0.000
29	A	42	CYS	0	-0.170	-0.080	9.383	-0.153	-0.153	0.000	0.000	0.000	0.000
30	A	43	GLY	0	0.000	0.007	8.287	0.095	0.095	0.000	0.000	0.000	0.000
31	A	44	ALA	0	0.026	0.004	9.176	-0.094	-0.094	0.000	0.000	0.000	0.000
32	A	45	SER	0	-0.005	0.003	11.519	0.106	0.106	0.000	0.000	0.000	0.000
33	A	46	LEU	0	-0.029	0.008	13.723	-0.046	-0.046	0.000	0.000	0.000	0.000
34	A	47	LEU	0	-0.019	0.001	17.158	0.013	0.013	0.000	0.000	0.000	0.000
35	A	48	SER	0	0.016	-0.016	19.730	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	49	SER	0	0.048	0.023	21.753	0.009	0.009	0.000	0.000	0.000	0.000
37	A	50	THR	0	0.039	0.019	24.077	0.000	0.000	0.000	0.000	0.000	0.000
38	A	51	SER	0	0.049	0.026	21.843	-0.013	-0.013	0.000	0.000	0.000	0.000
39	A	52	ALA	0	0.004	0.015	16.560	0.023	0.023	0.000	0.000	0.000	0.000
40	A	53	LEU	0	0.000	0.011	15.132	-0.025	-0.025	0.000	0.000	0.000	0.000
41	A	54	SER	0	0.034	0.012	13.748	0.031	0.031	0.000	0.000	0.000	0.000
42	A	55	ALA	0	0.018	0.001	12.997	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	56	SER	0	0.002	-0.021	14.990	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	57	HIS	1	0.785	0.860	11.076	0.188	0.188	0.000	0.000	0.000	0.000
45	A	59	VAL	0	-0.007	-0.005	15.028	0.002	0.002	0.000	0.000	0.000	0.000
46	A	60	ASP	-1	-0.873	-0.936	18.591	-0.073	-0.073	0.000	0.000	0.000	0.000
47	A	60	GLY	0	-0.009	0.011	20.325	-0.015	-0.015	0.000	0.000	0.000	0.000
48	A	60	VAL	0	-0.114	-0.049	18.576	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	60	LEU	0	0.008	0.002	21.972	0.010	0.010	0.000	0.000	0.000	0.000
50	A	61	PRO	0	0.080	0.027	23.320	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	62	ASN	0	0.066	0.026	23.795	0.010	0.010	0.000	0.000	0.000	0.000
52	A	63	ASN	0	-0.096	-0.031	22.231	0.010	0.010	0.000	0.000	0.000	0.000
53	A	64	ILE	0	0.016	0.004	18.022	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	65	ARG	1	0.883	0.946	18.642	-0.086	-0.086	0.000	0.000	0.000	0.000
55	A	66	VAL	0	-0.004	0.003	15.548	0.007	0.007	0.000	0.000	0.000	0.000
56	A	67	ILE	0	-0.015	-0.014	15.061	-0.018	-0.018	0.000	0.000	0.000	0.000
57	A	68	ALA	0	0.026	0.000	14.797	0.046	0.046	0.000	0.000	0.000	0.000
58	A	69	GLY	0	0.026	-0.004	15.687	-0.026	-0.026	0.000	0.000	0.000	0.000
59	A	70	LEU	0	-0.014	0.016	12.259	-0.012	-0.012	0.000	0.000	0.000	0.000
60	A	71	TRP	0	-0.021	-0.027	11.169	0.023	0.023	0.000	0.000	0.000	0.000
61	A	72	GLN	0	0.022	-0.003	11.139	0.116	0.116	0.000	0.000	0.000	0.000
62	A	73	GLN	0	-0.069	-0.058	9.602	-0.101	-0.101	0.000	0.000	0.000	0.000
63	A	74	SER	0	-0.105	-0.081	13.593	-0.041	-0.041	0.000	0.000	0.000	0.000
64	A	75	ASP	-1	-0.902	-0.953	16.438	0.158	0.158	0.000	0.000	0.000	0.000
65	A	76	THR	0	-0.014	-0.006	17.536	0.025	0.025	0.000	0.000	0.000	0.000
66	A	78	SER	0	-0.048	-0.013	19.298	-0.021	-0.021	0.000	0.000	0.000	0.000
67	A	79	GLY	0	-0.011	-0.004	20.627	0.016	0.016	0.000	0.000	0.000	0.000
68	A	80	THR	0	-0.027	-0.006	17.742	0.024	0.024	0.000	0.000	0.000	0.000
69	A	81	GLN	0	-0.028	-0.023	19.408	-0.034	-0.034	0.000	0.000	0.000	0.000
70	A	82	THR	0	-0.011	-0.003	19.398	0.021	0.021	0.000	0.000	0.000	0.000
71	A	83	ALA	0	0.007	0.024	20.466	-0.012	-0.012	0.000	0.000	0.000	0.000
72	A	84	ASN	0	0.006	-0.018	20.975	0.009	0.009	0.000	0.000	0.000	0.000
73	A	85	VAL	0	-0.019	-0.016	19.728	0.009	0.009	0.000	0.000	0.000	0.000
74	A	86	ASP	-1	-0.944	-0.968	22.924	0.035	0.035	0.000	0.000	0.000	0.000
75	A	87	SER	0	-0.028	-0.025	25.171	-0.009	-0.009	0.000	0.000	0.000	0.000
76	A	88	TYR	0	-0.009	-0.029	21.640	0.011	0.011	0.000	0.000	0.000	0.000
77	A	89	THR	0	-0.012	0.013	22.972	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	90	MET	0	0.025	0.018	21.460	0.006	0.006	0.000	0.000	0.000	0.000
79	A	91	HIS	0	0.050	0.031	21.975	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	92	GLU	-1	-0.826	-0.905	23.744	0.009	0.009	0.000	0.000	0.000	0.000
81	A	93	ASN	0	-0.056	-0.026	25.981	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	94	TYR	0	0.001	0.000	18.458	-0.013	-0.013	0.000	0.000	0.000	0.000
83	A	95	GLY	0	-0.017	-0.002	22.468	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	96	ALA	0	-0.033	-0.014	23.401	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	97	GLY	0	-0.041	-0.011	25.761	0.004	0.004	0.000	0.000	0.000	0.000
86	A	98	THR	0	-0.013	-0.012	25.971	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	98	ALA	0	-0.013	-0.007	21.236	-0.012	-0.012	0.000	0.000	0.000	0.000
88	A	98	SER	0	0.037	-0.006	18.143	0.006	0.006	0.000	0.000	0.000	0.000
89	A	99	TYR	0	-0.035	-0.013	15.570	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	100	SER	0	0.019	0.008	18.294	0.012	0.012	0.000	0.000	0.000	0.000
91	A	101	ASN	0	0.045	0.010	20.407	0.009	0.009	0.000	0.000	0.000	0.000
92	A	102	ASP	-1	-0.689	-0.771	14.899	-0.082	-0.082	0.000	0.000	0.000	0.000
93	A	103	ILE	0	-0.049	-0.022	16.156	0.016	0.016	0.000	0.000	0.000	0.000
94	A	104	ALA	0	0.042	0.016	18.014	-0.017	-0.017	0.000	0.000	0.000	0.000
95	A	105	ILE	0	-0.011	0.006	18.704	0.023	0.023	0.000	0.000	0.000	0.000
96	A	106	LEU	0	-0.033	-0.015	16.420	-0.015	-0.015	0.000	0.000	0.000	0.000
97	A	107	HIS	0	0.005	-0.003	20.691	0.019	0.019	0.000	0.000	0.000	0.000
98	A	108	LEU	0	-0.013	-0.005	20.017	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	109	ALA	0	0.007	0.013	23.895	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	110	THR	0	-0.059	-0.034	25.700	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	111	SER	0	0.024	0.000	25.344	0.007	0.007	0.000	0.000	0.000	0.000
102	A	112	ILE	0	-0.017	0.002	19.882	0.000	0.000	0.000	0.000	0.000	0.000
103	A	113	SER	0	-0.071	-0.037	23.888	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	114	LEU	0	0.010	-0.005	20.975	0.012	0.012	0.000	0.000	0.000	0.000
105	A	115	GLY	0	0.029	0.020	22.379	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	116	GLY	0	0.019	0.017	21.944	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	117	ASN	0	0.024	-0.015	16.917	0.011	0.011	0.000	0.000	0.000	0.000
108	A	118	ILE	0	-0.048	-0.009	16.562	0.034	0.034	0.000	0.000	0.000	0.000
109	A	119	GLN	0	-0.023	-0.013	17.363	-0.035	-0.035	0.000	0.000	0.000	0.000
110	A	120	ALA	0	0.017	0.016	17.294	0.023	0.023	0.000	0.000	0.000	0.000
111	A	121	ALA	0	-0.021	-0.019	15.237	0.013	0.013	0.000	0.000	0.000	0.000
112	A	122	VAL	0	-0.004	0.008	16.895	-0.032	-0.032	0.000	0.000	0.000	0.000
113	A	123	LEU	0	0.021	0.014	17.406	0.024	0.024	0.000	0.000	0.000	0.000
114	A	124	PRO	0	0.024	0.033	17.906	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	125	ALA	0	0.004	-0.004	20.568	-0.010	-0.010	0.000	0.000	0.000	0.000
116	A	126	ASN	0	-0.003	0.007	23.764	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	127	ASN	0	0.048	0.007	22.751	0.018	0.018	0.000	0.000	0.000	0.000
118	A	128	ASN	0	-0.036	-0.025	24.283	-0.011	-0.011	0.000	0.000	0.000	0.000
119	A	129	ASN	0	0.001	0.003	21.597	-0.013	-0.013	0.000	0.000	0.000	0.000
120	A	130	ASP	-1	-0.863	-0.922	20.182	0.095	0.095	0.000	0.000	0.000	0.000
121	A	131	TYR	0	-0.055	-0.066	16.662	0.011	0.011	0.000	0.000	0.000	0.000
122	A	132	ALA	0	0.014	0.032	17.270	0.021	0.021	0.000	0.000	0.000	0.000
123	A	133	GLY	0	-0.023	-0.022	16.770	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	134	THR	0	-0.072	-0.048	15.221	0.007	0.007	0.000	0.000	0.000	0.000
125	A	135	THR	0	-0.004	-0.003	11.344	0.009	0.009	0.000	0.000	0.000	0.000
126	A	136	CYS	0	-0.040	-0.007	10.568	0.021	0.021	0.000	0.000	0.000	0.000
127	A	137	VAL	0	0.008	-0.007	6.121	0.048	0.048	0.000	0.000	0.000	0.000
128	A	138	ILE	0	-0.022	0.015	2.284	-1.491	-0.641	1.554	-0.416	-1.989	0.003
129	A	139	SER	0	0.034	-0.001	3.041	-0.466	0.572	0.204	-0.519	-0.723	-0.003
130	A	140	GLY	0	0.004	-0.002	3.323	-0.990	-0.444	0.127	-0.091	-0.581	0.000
131	A	141	TRP	0	-0.055	-0.031	3.630	0.820	1.180	0.013	-0.070	-0.303	-0.001
132	A	142	GLY	0	0.016	0.012	3.290	-1.414	-0.933	0.042	-0.212	-0.311	0.001
133	A	143	ARG	1	0.826	0.898	3.158	0.811	2.070	0.217	-0.654	-0.822	-0.003
134	A	144	THR	0	0.063	0.030	1.869	-6.950	-10.158	9.968	-3.765	-2.995	-0.026
135	A	145	ASP	-1	-0.853	-0.939	3.870	-0.576	-0.416	0.001	-0.030	-0.131	0.000
136	A	146	GLY	0	0.006	-0.007	7.020	-0.096	-0.096	0.000	0.000	0.000	0.000
137	A	147	THR	0	-0.066	-0.006	9.445	0.230	0.230	0.000	0.000	0.000	0.000
138	A	149	ASN	0	0.027	-0.010	8.862	-0.271	-0.271	0.000	0.000	0.000	0.000
139	A	150	ASN	0	-0.060	-0.017	9.825	0.156	0.156	0.000	0.000	0.000	0.000
140	A	151	LEU	0	-0.011	-0.007	6.708	-0.265	-0.265	0.000	0.000	0.000	0.000
141	A	152	PRO	0	-0.012	0.024	4.782	-0.158	-0.064	-0.001	-0.006	-0.087	0.000
142	A	153	ASP	-1	-0.740	-0.854	7.827	0.361	0.361	0.000	0.000	0.000	0.000
143	A	154	ILE	0	0.002	0.008	8.656	0.024	0.024	0.000	0.000	0.000	0.000
144	A	155	LEU	0	-0.049	0.003	5.790	0.192	0.192	0.000	0.000	0.000	0.000
145	A	156	GLN	0	-0.013	-0.010	2.395	-1.553	-0.863	1.082	-0.472	-1.301	0.000
146	A	157	LYS	1	0.905	0.946	3.432	-1.800	-0.822	0.048	-0.264	-0.762	-0.001
147	A	158	SER	0	0.004	-0.041	2.070	-0.562	-0.849	2.947	-0.938	-1.722	-0.002
148	A	159	SER	0	-0.026	0.000	3.912	-0.325	-0.198	0.003	-0.010	-0.121	0.000
149	A	160	ILE	0	0.007	0.014	5.660	-0.095	-0.095	0.000	0.000	0.000	0.000
150	A	161	PRO	0	0.019	0.003	8.384	0.021	0.021	0.000	0.000	0.000	0.000
151	A	162	VAL	0	0.030	0.016	11.705	-0.030	-0.030	0.000	0.000	0.000	0.000
152	A	163	ILE	0	-0.022	0.017	13.663	-0.016	-0.016	0.000	0.000	0.000	0.000
153	A	164	THR	0	0.048	0.006	16.083	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	165	THR	0	0.096	0.030	18.878	-0.009	-0.009	0.000	0.000	0.000	0.000
155	A	166	ALA	0	0.007	0.032	20.262	-0.016	-0.016	0.000	0.000	0.000	0.000
156	A	167	GLN	0	-0.002	-0.007	18.632	-0.012	-0.012	0.000	0.000	0.000	0.000
157	A	168	CYS	0	-0.047	-0.024	12.493	-0.027	-0.027	0.000	0.000	0.000	0.000
158	A	169	THR	0	0.005	-0.021	18.051	-0.022	-0.022	0.000	0.000	0.000	0.000
159	A	170	ALA	0	-0.016	-0.015	21.012	-0.013	-0.013	0.000	0.000	0.000	0.000
160	A	171	ALA	0	-0.013	-0.002	17.329	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	172	MET	0	-0.006	-0.006	13.792	-0.032	-0.032	0.000	0.000	0.000	0.000
162	A	173	VAL	0	-0.013	0.013	19.195	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	173	GLY	0	-0.031	-0.009	21.696	0.004	0.004	0.000	0.000	0.000	0.000
164	A	173	VAL	0	-0.035	-0.015	17.298	-0.015	-0.015	0.000	0.000	0.000	0.000
165	A	173	GLY	0	0.018	0.008	20.500	0.015	0.015	0.000	0.000	0.000	0.000
166	A	173	GLY	0	0.002	-0.003	21.256	-0.016	-0.016	0.000	0.000	0.000	0.000
167	A	174	ALA	0	-0.026	0.008	18.151	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	175	ASN	0	-0.046	-0.008	19.622	0.028	0.028	0.000	0.000	0.000	0.000
169	A	176	ILE	0	0.018	0.006	16.781	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	177	TRP	0	0.017	-0.004	19.675	0.007	0.007	0.000	0.000	0.000	0.000
171	A	178	ASP	-1	-0.856	-0.949	20.224	0.018	0.018	0.000	0.000	0.000	0.000
172	A	179	ASN	0	-0.025	0.006	20.297	0.020	0.020	0.000	0.000	0.000	0.000
173	A	180	HIS	0	-0.018	0.017	16.190	0.010	0.010	0.000	0.000	0.000	0.000
174	A	181	ILE	0	-0.026	-0.020	12.903	0.004	0.004	0.000	0.000	0.000	0.000
175	A	183	VAL	0	0.036	0.022	7.441	0.041	0.041	0.000	0.000	0.000	0.000
176	A	184	GLN	0	0.021	-0.013	10.093	-0.128	-0.128	0.000	0.000	0.000	0.000
177	A	185	ASP	-1	-0.734	-0.863	8.026	0.064	0.064	0.000	0.000	0.000	0.000
178	A	186	PRO	0	-0.037	-0.013	10.107	-0.061	-0.061	0.000	0.000	0.000	0.000
179	A	186	ALA	0	-0.066	-0.031	11.387	-0.021	-0.021	0.000	0.000	0.000	0.000
180	A	186	GLY	0	0.043	0.047	10.976	-0.030	-0.030	0.000	0.000	0.000	0.000
181	A	187	ASN	0	-0.059	-0.042	8.677	-0.157	-0.157	0.000	0.000	0.000	0.000
182	A	188	THR	0	-0.065	-0.029	3.400	-0.173	0.247	0.030	-0.139	-0.311	0.000
183	A	189	GLY	0	0.019	-0.003	3.621	-0.040	0.259	0.002	-0.088	-0.213	0.000
184	A	190	ALA	0	-0.034	-0.006	2.427	-2.801	-1.247	2.758	-2.127	-2.185	-0.018
185	A	191	CYS	0	0.007	0.027	2.804	-0.093	0.902	0.089	-0.307	-0.777	0.000
186	A	192	ASN	0	0.051	-0.004	4.163	-0.078	0.095	-0.001	-0.030	-0.142	0.000
187	A	193	GLY	0	0.048	0.043	5.419	-0.256	-0.256	0.000	0.000	0.000	0.000
188	A	194	ASP	-1	-0.728	-0.859	1.530	1.014	-23.904	43.085	-12.674	-5.493	-0.068
189	A	195	SER	0	-0.033	-0.036	5.016	0.203	0.247	-0.001	-0.007	-0.036	0.000
190	A	196	GLY	0	0.047	0.024	8.392	0.074	0.074	0.000	0.000	0.000	0.000
191	A	197	GLY	0	-0.012	0.003	7.326	0.038	0.038	0.000	0.000	0.000	0.000
192	A	198	PRO	0	-0.001	0.006	7.261	-0.109	-0.109	0.000	0.000	0.000	0.000
193	A	199	LEU	0	0.003	0.027	7.284	0.185	0.185	0.000	0.000	0.000	0.000
194	A	200	ASN	0	-0.049	-0.067	7.400	-0.240	-0.240	0.000	0.000	0.000	0.000
195	A	202	PRO	0	-0.006	0.008	13.445	-0.023	-0.023	0.000	0.000	0.000	0.000
196	A	203	ASP	-1	-0.820	-0.910	16.321	0.158	0.158	0.000	0.000	0.000	0.000
197	A	204	GLY	0	0.021	0.030	19.416	-0.012	-0.012	0.000	0.000	0.000	0.000
198	A	206	GLY	0	0.018	0.005	19.065	-0.008	-0.008	0.000	0.000	0.000	0.000
199	A	207	THR	0	-0.050	-0.036	12.426	-0.012	-0.012	0.000	0.000	0.000	0.000
200	A	208	ARG	1	0.843	0.918	15.469	-0.203	-0.203	0.000	0.000	0.000	0.000
201	A	209	VAL	0	-0.021	-0.002	12.174	0.041	0.041	0.000	0.000	0.000	0.000
202	A	210	VAL	0	0.035	0.001	13.042	-0.052	-0.052	0.000	0.000	0.000	0.000
203	A	211	GLY	0	-0.010	-0.016	12.002	-0.044	-0.044	0.000	0.000	0.000	0.000
204	A	212	VAL	0	-0.010	0.009	10.987	0.061	0.061	0.000	0.000	0.000	0.000
205	A	213	THR	0	-0.022	0.013	6.272	-0.030	-0.030	0.000	0.000	0.000	0.000
206	A	214	SER	0	-0.020	-0.044	9.020	-0.034	-0.034	0.000	0.000	0.000	0.000
207	A	215	TRP	0	-0.011	-0.015	10.591	-0.069	-0.069	0.000	0.000	0.000	0.000
208	A	216	VAL	0	0.043	0.026	6.684	0.055	0.055	0.000	0.000	0.000	0.000
209	A	217	VAL	0	0.043	0.034	10.098	0.033	0.033	0.000	0.000	0.000	0.000
210	A	217	SER	0	0.003	-0.007	10.966	-0.169	-0.169	0.000	0.000	0.000	0.000
211	A	217	SER	0	0.031	0.018	12.773	0.085	0.085	0.000	0.000	0.000	0.000
212	A	217	GLY	0	-0.009	-0.011	15.310	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	217	LEU	0	-0.021	-0.027	15.677	0.038	0.038	0.000	0.000	0.000	0.000
214	A	218	GLY	0	-0.019	0.011	13.670	-0.026	-0.026	0.000	0.000	0.000	0.000
215	A	219	ALA	0	-0.005	0.008	10.301	-0.125	-0.125	0.000	0.000	0.000	0.000
216	A	221	LEU	0	-0.011	-0.026	9.039	-0.041	-0.041	0.000	0.000	0.000	0.000
217	A	222	PRO	0	-0.001	-0.007	6.804	0.083	0.083	0.000	0.000	0.000	0.000
218	A	223	ASP	-1	-0.871	-0.925	8.914	-0.179	-0.179	0.000	0.000	0.000	0.000
219	A	224	TYR	0	-0.075	-0.024	11.457	0.068	0.068	0.000	0.000	0.000	0.000
220	A	225	PRO	0	-0.027	-0.019	10.669	-0.034	-0.034	0.000	0.000	0.000	0.000
221	A	226	SER	0	-0.031	-0.008	7.053	-0.146	-0.146	0.000	0.000	0.000	0.000
222	A	227	VAL	0	-0.007	-0.024	9.354	0.122	0.122	0.000	0.000	0.000	0.000
223	A	228	TYR	0	-0.001	0.005	5.028	0.043	0.043	0.000	0.000	0.000	0.000
224	A	229	THR	0	-0.012	-0.011	11.597	-0.029	-0.029	0.000	0.000	0.000	0.000
225	A	230	ARG	1	0.866	0.923	14.579	-0.038	-0.038	0.000	0.000	0.000	0.000
226	A	231	VAL	0	0.058	0.028	15.170	-0.017	-0.017	0.000	0.000	0.000	0.000
227	A	232	SER	0	-0.002	-0.022	17.658	-0.007	-0.007	0.000	0.000	0.000	0.000
228	A	233	ALA	0	-0.036	-0.013	20.176	-0.009	-0.009	0.000	0.000	0.000	0.000
229	A	234	TYR	0	-0.050	-0.043	19.389	-0.014	-0.014	0.000	0.000	0.000	0.000
230	A	235	LEU	0	-0.010	0.003	21.200	0.000	0.000	0.000	0.000	0.000	0.000
231	A	236	GLY	0	0.015	0.019	23.588	0.001	0.001	0.000	0.000	0.000	0.000
232	A	237	TRP	0	0.016	-0.001	21.123	0.005	0.005	0.000	0.000	0.000	0.000
233	A	238	ILE	0	-0.016	-0.012	19.339	0.001	0.001	0.000	0.000	0.000	0.000
234	A	239	GLY	0	-0.047	-0.031	23.450	0.003	0.003	0.000	0.000	0.000	0.000
235	A	240	ASP	-1	-0.930	-0.949	26.572	0.050	0.050	0.000	0.000	0.000	0.000
236	A	241	ASN	0	-0.096	-0.068	25.132	-0.008	-0.008	0.000	0.000	0.000	0.000
237	A	242	SER	0	-0.038	-0.006	23.602	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:16:VAL)