FMO DATABASE

FMODB ID: J3YR9

Calculation Name: 2D13-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2D13

Chain ID: A

ChEMBL ID:

UniProt ID: O58996

Base Structure: X-ray

Registration Date: 2023-03-13

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	217
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2616043.641305
FMO2-HF: Nuclear repulsion	2531755.407373
FMO2-HF: Total energy	-84288.233932
FMO2-MP2: Total energy	-84539.852866

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:2:VAL)

Summations of interaction energy for fragment #1(A:2: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.
-13.02	-8.344	2.314	-2.854	-4.137	0.009

Interaction energy analysis for fragmet #1(A:2:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.019 / q_NPA : -0.032

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	4	LEU	0	-0.032	-0.001	3.632	-1.032	1.472	-0.016	-1.225	-1.264	0.001
4	A	5	ALA	0	0.015	0.001	6.186	0.317	0.317	0.000	0.000	0.000	0.000
5	A	6	ASP	-1	-0.781	-0.883	4.301	4.772	4.965	-0.001	-0.044	-0.148	0.000
6	A	7	VAL	0	-0.043	-0.024	6.649	-0.451	-0.451	0.000	0.000	0.000	0.000
7	A	8	ALA	0	0.023	0.021	9.955	0.280	0.280	0.000	0.000	0.000	0.000
8	A	9	VAL	0	-0.014	-0.018	12.529	-0.134	-0.134	0.000	0.000	0.000	0.000
9	A	10	LEU	0	0.011	0.013	15.028	0.017	0.017	0.000	0.000	0.000	0.000
10	A	11	TYR	0	-0.061	-0.077	17.600	-0.038	-0.038	0.000	0.000	0.000	0.000
11	A	12	SER	0	0.028	-0.003	19.634	0.000	0.000	0.000	0.000	0.000	0.000
12	A	13	GLY	0	0.051	0.032	21.774	-0.010	-0.010	0.000	0.000	0.000	0.000
13	A	14	GLY	0	0.051	0.025	23.038	-0.019	-0.019	0.000	0.000	0.000	0.000
14	A	15	LYS	1	0.866	0.919	22.742	-0.035	-0.035	0.000	0.000	0.000	0.000
15	A	16	ASP	-1	-0.779	-0.871	22.330	0.054	0.054	0.000	0.000	0.000	0.000
16	A	17	SER	0	-0.030	-0.006	19.723	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	18	ASN	0	-0.005	0.009	18.055	0.038	0.038	0.000	0.000	0.000	0.000
18	A	19	TYR	0	-0.087	-0.092	17.657	-0.020	-0.020	0.000	0.000	0.000	0.000
19	A	20	ALA	0	0.031	-0.003	17.496	-0.035	-0.035	0.000	0.000	0.000	0.000
20	A	21	LEU	0	-0.014	-0.004	12.336	-0.016	-0.016	0.000	0.000	0.000	0.000
21	A	22	TYR	0	-0.006	-0.011	13.031	-0.043	-0.043	0.000	0.000	0.000	0.000
22	A	23	TRP	0	0.003	-0.012	13.608	-0.084	-0.084	0.000	0.000	0.000	0.000
23	A	24	ALA	0	0.019	0.023	10.776	-0.085	-0.085	0.000	0.000	0.000	0.000
24	A	25	LEU	0	0.017	0.002	7.931	-0.139	-0.139	0.000	0.000	0.000	0.000
25	A	26	LYS	1	0.944	0.976	9.309	0.070	0.070	0.000	0.000	0.000	0.000
26	A	27	SER	0	-0.138	-0.072	11.555	-0.102	-0.102	0.000	0.000	0.000	0.000
27	A	28	GLY	0	0.030	0.015	7.518	-0.024	-0.024	0.000	0.000	0.000	0.000
28	A	29	LEU	0	-0.030	0.000	6.501	-0.627	-0.627	0.000	0.000	0.000	0.000
29	A	30	ARG	1	0.849	0.936	2.224	-12.975	-11.071	2.332	-1.583	-2.653	0.008
30	A	31	VAL	0	0.009	0.000	5.202	0.167	0.242	-0.001	-0.002	-0.072	0.000
31	A	32	ARG	1	0.864	0.952	6.077	-3.272	-3.272	0.000	0.000	0.000	0.000
32	A	33	TYR	0	0.018	-0.003	8.893	-0.066	-0.066	0.000	0.000	0.000	0.000
33	A	34	LEU	0	0.004	0.025	12.524	-0.084	-0.084	0.000	0.000	0.000	0.000
34	A	35	VAL	0	0.028	-0.003	15.254	0.019	0.019	0.000	0.000	0.000	0.000
35	A	36	SER	0	-0.049	-0.015	18.259	-0.056	-0.056	0.000	0.000	0.000	0.000
36	A	37	MET	0	0.007	0.042	21.578	0.019	0.019	0.000	0.000	0.000	0.000
37	A	38	VAL	0	-0.025	-0.015	24.681	-0.018	-0.018	0.000	0.000	0.000	0.000
38	A	39	SER	0	-0.002	-0.004	28.100	0.006	0.006	0.000	0.000	0.000	0.000
39	A	40	GLU	-1	-0.935	-0.932	31.567	0.122	0.122	0.000	0.000	0.000	0.000
40	A	41	ASN	0	-0.009	0.006	33.444	-0.011	-0.011	0.000	0.000	0.000	0.000
41	A	51	ASN	0	0.045	0.006	29.219	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	52	VAL	0	0.109	0.041	25.773	0.006	0.006	0.000	0.000	0.000	0.000
43	A	53	GLU	-1	-0.950	-0.914	25.284	0.189	0.189	0.000	0.000	0.000	0.000
44	A	54	LEU	0	0.019	0.011	25.786	0.007	0.007	0.000	0.000	0.000	0.000
45	A	55	THR	0	-0.043	-0.084	21.418	0.014	0.014	0.000	0.000	0.000	0.000
46	A	56	SER	0	0.007	-0.003	20.479	0.041	0.041	0.000	0.000	0.000	0.000
47	A	57	LEU	0	-0.028	-0.003	20.754	0.023	0.023	0.000	0.000	0.000	0.000
48	A	58	GLN	0	0.056	0.028	19.266	0.026	0.026	0.000	0.000	0.000	0.000
49	A	59	ALA	0	0.033	0.035	16.444	0.006	0.006	0.000	0.000	0.000	0.000
50	A	60	ARG	1	0.926	0.966	16.012	-0.183	-0.183	0.000	0.000	0.000	0.000
51	A	61	ALA	0	-0.014	-0.008	17.383	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	62	LEU	0	0.007	0.011	13.401	-0.046	-0.046	0.000	0.000	0.000	0.000
53	A	63	GLY	0	-0.070	-0.020	12.497	0.016	0.016	0.000	0.000	0.000	0.000
54	A	64	ILE	0	-0.030	-0.012	9.949	0.163	0.163	0.000	0.000	0.000	0.000
55	A	65	PRO	0	-0.017	-0.003	11.282	-0.149	-0.149	0.000	0.000	0.000	0.000
56	A	66	ILE	0	-0.006	-0.010	14.228	0.028	0.028	0.000	0.000	0.000	0.000
57	A	67	ILE	0	-0.006	-0.001	15.756	-0.023	-0.023	0.000	0.000	0.000	0.000
58	A	68	LYS	1	0.903	0.955	19.048	-0.327	-0.327	0.000	0.000	0.000	0.000
59	A	69	GLY	0	0.046	-0.004	22.722	0.006	0.006	0.000	0.000	0.000	0.000
60	A	70	PHE	0	-0.035	-0.036	24.680	-0.015	-0.015	0.000	0.000	0.000	0.000
61	A	71	THR	0	-0.017	-0.043	28.465	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	72	LYS	1	0.854	0.958	30.855	-0.141	-0.141	0.000	0.000	0.000	0.000
63	A	73	GLY	0	0.022	-0.032	34.124	0.000	0.000	0.000	0.000	0.000	0.000
64	A	74	GLU	-1	-0.833	-0.889	35.035	0.117	0.117	0.000	0.000	0.000	0.000
65	A	75	LYS	1	0.946	0.946	33.644	-0.106	-0.106	0.000	0.000	0.000	0.000
66	A	76	GLU	-1	-0.953	-0.977	33.890	0.105	0.105	0.000	0.000	0.000	0.000
67	A	77	LYS	1	0.951	0.995	31.498	-0.177	-0.177	0.000	0.000	0.000	0.000
68	A	78	GLU	-1	-0.884	-0.951	29.494	0.169	0.169	0.000	0.000	0.000	0.000
69	A	79	VAL	0	-0.033	-0.023	27.668	0.015	0.015	0.000	0.000	0.000	0.000
70	A	80	GLU	-1	-0.908	-0.953	26.643	0.198	0.198	0.000	0.000	0.000	0.000
71	A	81	ASP	-1	-0.805	-0.903	26.373	0.237	0.237	0.000	0.000	0.000	0.000
72	A	82	LEU	0	-0.056	-0.030	21.224	0.028	0.028	0.000	0.000	0.000	0.000
73	A	83	LYS	1	0.919	0.950	22.083	-0.181	-0.181	0.000	0.000	0.000	0.000
74	A	84	ASN	0	0.014	-0.015	21.956	0.035	0.035	0.000	0.000	0.000	0.000
75	A	85	VAL	0	-0.035	0.001	19.210	0.032	0.032	0.000	0.000	0.000	0.000
76	A	86	LEU	0	-0.065	-0.047	17.097	0.072	0.072	0.000	0.000	0.000	0.000
77	A	87	GLU	-1	-0.919	-0.948	17.159	0.386	0.386	0.000	0.000	0.000	0.000
78	A	88	GLY	0	-0.003	0.012	18.346	0.016	0.016	0.000	0.000	0.000	0.000
79	A	89	LEU	0	-0.094	-0.050	13.590	0.113	0.113	0.000	0.000	0.000	0.000
80	A	90	LYS	1	0.930	0.958	10.903	-1.066	-1.066	0.000	0.000	0.000	0.000
81	A	91	VAL	0	-0.061	-0.025	9.803	0.381	0.381	0.000	0.000	0.000	0.000
82	A	92	ASP	-1	-0.813	-0.909	8.685	0.569	0.569	0.000	0.000	0.000	0.000
83	A	93	GLY	0	0.007	-0.016	11.676	-0.151	-0.151	0.000	0.000	0.000	0.000
84	A	94	ILE	0	-0.016	0.011	12.896	0.121	0.121	0.000	0.000	0.000	0.000
85	A	95	VAL	0	-0.010	-0.011	13.048	-0.085	-0.085	0.000	0.000	0.000	0.000
86	A	96	ALA	0	0.015	-0.005	16.073	0.032	0.032	0.000	0.000	0.000	0.000
87	A	97	GLY	0	0.036	-0.010	19.712	-0.028	-0.028	0.000	0.000	0.000	0.000
88	A	98	ALA	0	-0.036	0.001	21.708	-0.013	-0.013	0.000	0.000	0.000	0.000
89	A	99	LEU	0	0.029	0.017	24.414	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	100	ALA	0	0.072	0.025	26.998	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	101	SER	0	0.011	0.011	29.954	0.000	0.000	0.000	0.000	0.000	0.000
92	A	102	ARG	1	1.025	1.008	29.335	-0.025	-0.025	0.000	0.000	0.000	0.000
93	A	103	TYR	0	0.041	0.020	30.519	0.009	0.009	0.000	0.000	0.000	0.000
94	A	104	GLN	0	-0.001	-0.010	27.910	0.003	0.003	0.000	0.000	0.000	0.000
95	A	105	LYS	1	0.865	0.941	24.391	-0.040	-0.040	0.000	0.000	0.000	0.000
96	A	106	GLU	-1	-0.875	-0.934	26.158	0.079	0.079	0.000	0.000	0.000	0.000
97	A	107	ARG	1	0.916	0.965	27.701	-0.119	-0.119	0.000	0.000	0.000	0.000
98	A	108	ILE	0	0.005	-0.001	21.851	0.015	0.015	0.000	0.000	0.000	0.000
99	A	109	GLU	-1	-0.897	-0.954	22.938	0.092	0.092	0.000	0.000	0.000	0.000
100	A	110	ASN	0	-0.005	-0.009	24.097	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	111	VAL	0	0.034	0.036	22.206	0.005	0.005	0.000	0.000	0.000	0.000
102	A	112	ALA	0	0.030	0.000	19.396	0.018	0.018	0.000	0.000	0.000	0.000
103	A	113	ARG	1	0.893	0.951	20.722	-0.102	-0.102	0.000	0.000	0.000	0.000
104	A	114	GLU	-1	-0.919	-0.961	22.918	0.177	0.177	0.000	0.000	0.000	0.000
105	A	115	LEU	0	-0.042	-0.010	19.287	0.009	0.009	0.000	0.000	0.000	0.000
106	A	116	GLY	0	-0.029	0.007	18.919	0.030	0.030	0.000	0.000	0.000	0.000
107	A	117	LEU	0	-0.041	-0.008	14.488	0.024	0.024	0.000	0.000	0.000	0.000
108	A	118	LYS	1	0.913	0.954	13.345	-0.058	-0.058	0.000	0.000	0.000	0.000
109	A	119	VAL	0	0.019	0.006	16.064	0.044	0.044	0.000	0.000	0.000	0.000
110	A	120	TYR	0	0.000	0.002	11.942	-0.086	-0.086	0.000	0.000	0.000	0.000
111	A	121	THR	0	-0.013	-0.020	17.613	0.032	0.032	0.000	0.000	0.000	0.000
112	A	122	PRO	0	0.013	0.012	17.466	-0.019	-0.019	0.000	0.000	0.000	0.000
113	A	123	ALA	0	0.031	-0.011	20.018	-0.021	-0.021	0.000	0.000	0.000	0.000
114	A	124	TRP	0	-0.076	-0.046	23.240	0.007	0.007	0.000	0.000	0.000	0.000
115	A	125	GLU	-1	-0.917	-0.961	25.468	-0.027	-0.027	0.000	0.000	0.000	0.000
116	A	126	LYS	1	0.867	1.001	23.941	0.058	0.058	0.000	0.000	0.000	0.000
117	A	127	ASP	-1	-0.835	-0.933	28.373	-0.025	-0.025	0.000	0.000	0.000	0.000
118	A	128	PRO	0	0.061	0.027	30.213	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	129	TYR	0	-0.031	-0.052	30.897	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	130	GLN	0	0.004	-0.026	29.731	-0.009	-0.009	0.000	0.000	0.000	0.000
121	A	131	TYR	0	-0.063	-0.042	23.645	-0.010	-0.010	0.000	0.000	0.000	0.000
122	A	132	MET	0	-0.018	-0.007	26.965	0.000	0.000	0.000	0.000	0.000	0.000
123	A	133	LEU	0	0.019	0.000	28.601	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	134	GLU	-1	-0.848	-0.851	22.446	-0.113	-0.113	0.000	0.000	0.000	0.000
125	A	135	ILE	0	0.011	-0.001	23.428	-0.009	-0.009	0.000	0.000	0.000	0.000
126	A	136	ILE	0	-0.021	-0.003	24.754	0.000	0.000	0.000	0.000	0.000	0.000
127	A	137	LYS	1	0.912	0.952	25.759	0.087	0.087	0.000	0.000	0.000	0.000
128	A	138	LEU	0	-0.078	-0.027	20.067	-0.011	-0.011	0.000	0.000	0.000	0.000
129	A	139	GLY	0	0.015	0.007	21.506	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	140	PHE	0	-0.050	-0.020	19.089	0.016	0.016	0.000	0.000	0.000	0.000
131	A	141	LYS	1	0.820	0.915	23.761	0.014	0.014	0.000	0.000	0.000	0.000
132	A	142	VAL	0	0.017	-0.009	25.288	0.014	0.014	0.000	0.000	0.000	0.000
133	A	143	VAL	0	0.058	0.036	27.603	-0.009	-0.009	0.000	0.000	0.000	0.000
134	A	144	PHE	0	0.013	0.013	30.301	0.008	0.008	0.000	0.000	0.000	0.000
135	A	145	VAL	0	0.001	-0.008	30.256	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	146	ALA	0	0.032	0.019	33.232	0.004	0.004	0.000	0.000	0.000	0.000
137	A	147	VAL	0	-0.056	-0.018	35.270	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	148	SER	0	-0.006	-0.016	37.916	0.002	0.002	0.000	0.000	0.000	0.000
139	A	149	ALA	0	0.095	0.052	39.913	0.000	0.000	0.000	0.000	0.000	0.000
140	A	150	TYR	0	0.006	0.008	41.793	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	151	GLY	0	0.045	0.012	44.432	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	152	LEU	0	-0.071	-0.024	38.271	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	153	ASN	0	0.040	0.069	42.365	0.004	0.004	0.000	0.000	0.000	0.000
144	A	154	GLU	-1	-0.816	-0.937	42.188	0.037	0.037	0.000	0.000	0.000	0.000
145	A	155	SER	0	-0.139	-0.109	41.913	0.001	0.001	0.000	0.000	0.000	0.000
146	A	156	TRP	0	0.023	0.007	36.509	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	157	LEU	0	-0.030	0.008	37.009	0.001	0.001	0.000	0.000	0.000	0.000
148	A	158	GLY	0	0.004	-0.012	34.729	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	159	ARG	1	0.790	0.920	35.097	-0.017	-0.017	0.000	0.000	0.000	0.000
150	A	160	GLU	-1	-0.916	-0.969	30.475	0.010	0.010	0.000	0.000	0.000	0.000
151	A	161	LEU	0	-0.034	-0.004	28.531	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	162	ASN	0	0.059	0.039	30.839	-0.007	-0.007	0.000	0.000	0.000	0.000
153	A	163	TYR	0	0.076	0.010	30.395	0.001	0.001	0.000	0.000	0.000	0.000
154	A	164	LYS	1	0.961	0.988	34.693	0.006	0.006	0.000	0.000	0.000	0.000
155	A	165	ASN	0	-0.039	-0.052	35.129	0.001	0.001	0.000	0.000	0.000	0.000
156	A	166	LEU	0	0.022	0.019	32.065	0.003	0.003	0.000	0.000	0.000	0.000
157	A	167	GLU	-1	-0.831	-0.886	35.528	-0.028	-0.028	0.000	0.000	0.000	0.000
158	A	168	GLU	-1	-0.933	-0.974	38.716	0.003	0.003	0.000	0.000	0.000	0.000
159	A	169	LEU	0	0.024	0.018	34.667	0.002	0.002	0.000	0.000	0.000	0.000
160	A	170	LYS	1	0.840	0.920	37.996	0.024	0.024	0.000	0.000	0.000	0.000
161	A	171	LYS	1	0.921	0.964	39.374	0.017	0.017	0.000	0.000	0.000	0.000
162	A	172	LEU	0	-0.021	-0.024	41.584	0.001	0.001	0.000	0.000	0.000	0.000
163	A	173	SER	0	-0.026	-0.010	39.191	0.001	0.001	0.000	0.000	0.000	0.000
164	A	174	GLU	-1	-0.860	-0.931	41.298	-0.014	-0.014	0.000	0.000	0.000	0.000
165	A	175	LYS	1	0.836	0.909	43.951	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	176	TYR	0	-0.021	-0.012	44.190	0.000	0.000	0.000	0.000	0.000	0.000
167	A	177	GLY	0	-0.009	0.020	43.005	0.002	0.002	0.000	0.000	0.000	0.000
168	A	178	ILE	0	0.018	0.030	38.376	0.002	0.002	0.000	0.000	0.000	0.000
169	A	179	HIS	0	-0.061	0.004	35.152	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	180	ILE	0	0.010	-0.015	33.959	0.002	0.002	0.000	0.000	0.000	0.000
171	A	181	ALA	0	-0.002	-0.022	29.837	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	182	GLY	0	0.000	0.006	30.747	0.007	0.007	0.000	0.000	0.000	0.000
173	A	183	GLU	-1	-0.844	-0.939	31.389	0.026	0.026	0.000	0.000	0.000	0.000
174	A	184	GLY	0	0.015	-0.001	32.862	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	185	GLY	0	0.004	0.011	33.999	0.003	0.003	0.000	0.000	0.000	0.000
176	A	186	GLU	-1	-0.882	-0.935	34.953	0.035	0.035	0.000	0.000	0.000	0.000
177	A	187	PHE	0	-0.025	-0.017	31.164	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	188	GLU	-1	-0.940	-0.941	30.667	0.103	0.103	0.000	0.000	0.000	0.000
179	A	189	THR	0	-0.045	-0.043	27.529	-0.008	-0.008	0.000	0.000	0.000	0.000
180	A	190	PHE	0	0.036	0.020	24.680	0.014	0.014	0.000	0.000	0.000	0.000
181	A	191	VAL	0	-0.031	-0.011	21.412	-0.017	-0.017	0.000	0.000	0.000	0.000
182	A	192	LEU	0	0.023	0.014	23.349	0.018	0.018	0.000	0.000	0.000	0.000
183	A	193	ASP	-1	-0.780	-0.910	21.243	0.011	0.011	0.000	0.000	0.000	0.000
184	A	194	MET	0	0.016	0.061	15.255	-0.029	-0.029	0.000	0.000	0.000	0.000
185	A	195	PRO	0	0.031	0.000	16.794	0.013	0.013	0.000	0.000	0.000	0.000
186	A	196	PHE	0	0.018	-0.011	11.203	-0.009	-0.009	0.000	0.000	0.000	0.000
187	A	197	PHE	0	-0.061	0.009	14.324	0.057	0.057	0.000	0.000	0.000	0.000
188	A	198	LYS	1	0.966	0.969	11.683	-0.200	-0.200	0.000	0.000	0.000	0.000
189	A	199	ALA	0	-0.027	-0.013	17.269	-0.018	-0.018	0.000	0.000	0.000	0.000
190	A	200	LYS	1	0.899	0.958	20.795	0.002	0.002	0.000	0.000	0.000	0.000
191	A	201	ILE	0	-0.004	-0.002	22.255	0.012	0.012	0.000	0.000	0.000	0.000
192	A	202	VAL	0	0.007	0.010	25.645	-0.008	-0.008	0.000	0.000	0.000	0.000
193	A	203	ILE	0	-0.001	-0.013	29.280	0.009	0.009	0.000	0.000	0.000	0.000
194	A	204	ASP	-1	-0.902	-0.940	31.926	0.069	0.069	0.000	0.000	0.000	0.000
195	A	205	ASP	-1	-0.893	-0.965	34.517	0.057	0.057	0.000	0.000	0.000	0.000
196	A	206	ALA	0	-0.022	-0.003	35.088	0.009	0.009	0.000	0.000	0.000	0.000
197	A	207	GLU	-1	-0.827	-0.871	37.169	0.059	0.059	0.000	0.000	0.000	0.000
198	A	208	LYS	1	0.907	0.950	38.925	-0.033	-0.033	0.000	0.000	0.000	0.000
199	A	209	PHE	0	0.027	0.023	39.683	0.001	0.001	0.000	0.000	0.000	0.000
200	A	210	TRP	0	0.053	0.023	41.697	0.002	0.002	0.000	0.000	0.000	0.000
201	A	211	ASP	-1	-0.816	-0.906	43.849	0.052	0.052	0.000	0.000	0.000	0.000
202	A	212	GLY	0	0.001	-0.010	46.205	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	213	LEU	0	-0.103	-0.050	45.997	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	214	SER	0	-0.021	0.011	40.803	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	215	GLY	0	0.002	-0.011	40.319	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	216	LYS	1	0.929	0.952	36.377	-0.082	-0.082	0.000	0.000	0.000	0.000
207	A	217	PHE	0	0.000	-0.001	33.614	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	218	ILE	0	0.001	0.007	34.288	0.008	0.008	0.000	0.000	0.000	0.000
209	A	219	ILE	0	0.000	-0.027	29.833	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	220	LYS	1	0.823	0.911	33.244	-0.064	-0.064	0.000	0.000	0.000	0.000
211	A	221	ARG	1	0.945	0.974	32.892	-0.069	-0.069	0.000	0.000	0.000	0.000
212	A	222	ALA	0	0.018	0.002	29.197	-0.007	-0.007	0.000	0.000	0.000	0.000
213	A	223	HIS	1	0.818	0.920	27.974	-0.059	-0.059	0.000	0.000	0.000	0.000
214	A	224	LEU	0	-0.014	-0.025	21.555	0.000	0.000	0.000	0.000	0.000	0.000
215	A	225	GLU	-1	-0.908	-0.951	25.175	0.033	0.033	0.000	0.000	0.000	0.000
216	A	226	TRP	0	-0.031	-0.031	17.786	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	227	LYS	1	0.836	0.916	18.741	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:VAL)