FMO DATABASE

FMODB ID: 17JZZ

Calculation Name: 2A6T-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2A6T

Chain ID: B

ChEMBL ID:

UniProt ID: O13828

Base Structure: X-ray

Registration Date: 2023-06-21

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	188
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2130195.470174
FMO2-HF: Nuclear repulsion	2051108.376141
FMO2-HF: Total energy	-79087.094033
FMO2-MP2: Total energy	-79313.893278

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(B:35:CYS)

Summations of interaction energy for fragment #1(B:35:CYS)

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.
-8.54	-2.117	9.37	-5.207	-10.588	-0.03

Interaction energy analysis for fragmet #1(B:35:CYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.033 / q_NPA : 0.014

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	B	37	GLN	0	0.046	0.007	3.553	-2.242	-0.562	0.000	-0.764	-0.915	0.002
4	B	38	ILE	0	-0.001	0.012	2.047	-0.666	-0.205	2.342	-0.961	-1.843	0.001
5	B	39	GLU	-1	-0.796	-0.887	4.402	-1.842	-1.497	-0.001	-0.060	-0.285	0.000
6	B	40	GLN	0	-0.042	-0.012	6.539	0.567	0.567	0.000	0.000	0.000	0.000
7	B	41	ALA	0	0.025	0.008	8.051	0.229	0.229	0.000	0.000	0.000	0.000
8	B	42	HIS	0	-0.038	-0.010	8.740	0.077	0.077	0.000	0.000	0.000	0.000
9	B	43	TRP	0	0.014	-0.005	9.282	0.250	0.250	0.000	0.000	0.000	0.000
10	B	44	PHE	0	0.031	0.026	12.243	0.120	0.120	0.000	0.000	0.000	0.000
11	B	45	TYR	0	0.009	-0.003	13.346	0.081	0.081	0.000	0.000	0.000	0.000
12	B	46	GLU	-1	-0.763	-0.863	14.164	-0.327	-0.327	0.000	0.000	0.000	0.000
13	B	47	ASP	-1	-0.876	-0.940	15.990	-0.351	-0.351	0.000	0.000	0.000	0.000
14	B	48	PHE	0	-0.023	0.004	17.590	0.041	0.041	0.000	0.000	0.000	0.000
15	B	49	ILE	0	-0.010	0.002	16.255	0.032	0.032	0.000	0.000	0.000	0.000
16	B	50	ARG	1	0.801	0.874	18.569	0.295	0.295	0.000	0.000	0.000	0.000
17	B	51	ALA	0	-0.025	-0.007	20.943	0.024	0.024	0.000	0.000	0.000	0.000
18	B	52	GLN	0	-0.083	-0.049	22.108	0.035	0.035	0.000	0.000	0.000	0.000
19	B	53	ASN	0	-0.022	-0.025	23.025	0.019	0.019	0.000	0.000	0.000	0.000
20	B	54	ASP	-1	-0.864	-0.913	23.323	-0.189	-0.189	0.000	0.000	0.000	0.000
21	B	55	GLN	0	-0.041	0.011	24.495	0.002	0.002	0.000	0.000	0.000	0.000
22	B	56	LEU	0	-0.024	-0.007	22.587	-0.018	-0.018	0.000	0.000	0.000	0.000
23	B	57	PRO	0	-0.029	-0.019	19.067	-0.011	-0.011	0.000	0.000	0.000	0.000
24	B	58	SER	0	-0.045	-0.041	17.693	0.011	0.011	0.000	0.000	0.000	0.000
25	B	59	LEU	0	-0.030	-0.040	14.363	0.032	0.032	0.000	0.000	0.000	0.000
26	B	60	GLY	0	0.053	0.025	13.896	-0.046	-0.046	0.000	0.000	0.000	0.000
27	B	61	LEU	0	0.049	0.023	6.385	0.040	0.040	0.000	0.000	0.000	0.000
28	B	62	ARG	1	0.851	0.919	9.209	0.006	0.006	0.000	0.000	0.000	0.000
29	B	63	VAL	0	-0.033	-0.013	10.619	0.051	0.051	0.000	0.000	0.000	0.000
30	B	64	PHE	0	0.027	0.008	8.967	0.049	0.049	0.000	0.000	0.000	0.000
31	B	65	SER	0	0.012	-0.022	7.085	0.075	0.075	0.000	0.000	0.000	0.000
32	B	66	ALA	0	0.000	0.010	9.007	0.052	0.052	0.000	0.000	0.000	0.000
33	B	67	LYS	1	0.866	0.939	12.017	0.332	0.332	0.000	0.000	0.000	0.000
34	B	68	LEU	0	-0.031	0.008	8.142	0.034	0.034	0.000	0.000	0.000	0.000
35	B	83	GLU	-1	-0.885	-0.954	7.904	0.093	0.093	0.000	0.000	0.000	0.000
36	B	84	GLU	-1	-0.903	-0.952	7.928	0.434	0.434	0.000	0.000	0.000	0.000
37	B	85	ALA	0	-0.005	-0.013	6.207	0.030	0.030	0.000	0.000	0.000	0.000
38	B	86	PHE	0	-0.018	-0.015	2.650	-1.150	-0.144	2.026	-0.907	-2.125	0.000
39	B	87	ASP	-1	-0.725	-0.842	4.705	-0.225	-0.257	-0.001	0.030	0.002	0.000
40	B	88	ASP	-1	-0.823	-0.932	7.820	0.187	0.187	0.000	0.000	0.000	0.000
41	B	89	PHE	0	-0.060	-0.022	2.603	-6.285	-3.322	5.004	-2.545	-5.422	-0.033
42	B	90	LEU	0	-0.033	-0.004	5.546	-0.756	-0.756	0.000	0.000	0.000	0.000
43	B	91	ARG	1	0.807	0.906	7.371	-0.221	-0.221	0.000	0.000	0.000	0.000
44	B	92	TYR	0	0.008	0.006	8.579	-0.131	-0.131	0.000	0.000	0.000	0.000
45	B	93	LYS	1	0.831	0.899	5.001	1.481	1.481	0.000	0.000	0.000	0.000
46	B	94	THR	0	-0.090	-0.053	8.415	-0.029	-0.029	0.000	0.000	0.000	0.000
47	B	95	ARG	1	0.812	0.903	11.001	0.381	0.381	0.000	0.000	0.000	0.000
48	B	96	ILE	0	0.005	0.014	13.829	0.037	0.037	0.000	0.000	0.000	0.000
49	B	97	PRO	0	-0.009	0.001	16.546	-0.008	-0.008	0.000	0.000	0.000	0.000
50	B	98	VAL	0	-0.003	-0.001	19.438	0.014	0.014	0.000	0.000	0.000	0.000
51	B	99	ARG	1	0.804	0.900	22.612	0.117	0.117	0.000	0.000	0.000	0.000
52	B	100	GLY	0	0.086	0.034	26.232	0.003	0.003	0.000	0.000	0.000	0.000
53	B	101	ALA	0	-0.020	-0.001	29.840	0.000	0.000	0.000	0.000	0.000	0.000
54	B	102	ILE	0	-0.051	-0.030	32.323	-0.001	-0.001	0.000	0.000	0.000	0.000
55	B	103	MET	0	0.028	0.027	35.574	0.003	0.003	0.000	0.000	0.000	0.000
56	B	104	LEU	0	-0.041	-0.039	38.878	-0.001	-0.001	0.000	0.000	0.000	0.000
57	B	105	ASP	-1	-0.686	-0.823	41.796	-0.039	-0.039	0.000	0.000	0.000	0.000
58	B	106	MET	0	-0.044	-0.014	45.625	0.000	0.000	0.000	0.000	0.000	0.000
59	B	107	SER	0	0.039	-0.001	47.812	-0.001	-0.001	0.000	0.000	0.000	0.000
60	B	108	MET	0	-0.088	-0.045	43.248	-0.002	-0.002	0.000	0.000	0.000	0.000
61	B	109	GLN	0	0.020	0.008	43.859	-0.002	-0.002	0.000	0.000	0.000	0.000
62	B	110	GLN	0	-0.040	-0.025	43.951	-0.002	-0.002	0.000	0.000	0.000	0.000
63	B	111	CYS	0	-0.049	-0.015	38.827	-0.002	-0.002	0.000	0.000	0.000	0.000
64	B	112	VAL	0	0.069	0.046	38.914	0.001	0.001	0.000	0.000	0.000	0.000
65	B	113	LEU	0	-0.098	-0.047	35.393	-0.005	-0.005	0.000	0.000	0.000	0.000
66	B	114	VAL	0	0.063	0.021	34.134	0.005	0.005	0.000	0.000	0.000	0.000
67	B	115	LYS	1	0.957	0.987	34.225	0.048	0.048	0.000	0.000	0.000	0.000
68	B	123	TRP	0	-0.066	-0.039	34.451	-0.001	-0.001	0.000	0.000	0.000	0.000
69	B	124	GLY	0	-0.002	-0.017	31.612	-0.007	-0.007	0.000	0.000	0.000	0.000
70	B	125	PHE	0	0.040	0.011	31.536	0.006	0.006	0.000	0.000	0.000	0.000
71	B	126	PRO	0	0.023	0.031	31.335	-0.006	-0.006	0.000	0.000	0.000	0.000
72	B	127	LYS	1	0.813	0.882	26.864	0.100	0.100	0.000	0.000	0.000	0.000
73	B	128	GLY	0	0.052	0.038	25.558	0.000	0.000	0.000	0.000	0.000	0.000
74	B	129	LYS	1	0.897	0.946	17.703	0.168	0.168	0.000	0.000	0.000	0.000
75	B	130	ILE	0	-0.011	-0.019	20.504	0.005	0.005	0.000	0.000	0.000	0.000
76	B	131	ASP	-1	-0.846	-0.914	21.108	-0.051	-0.051	0.000	0.000	0.000	0.000
77	B	132	LYS	1	0.745	0.828	20.062	-0.015	-0.015	0.000	0.000	0.000	0.000
78	B	133	ASP	-1	-0.852	-0.907	22.062	0.006	0.006	0.000	0.000	0.000	0.000
79	B	134	GLU	-1	-0.730	-0.834	24.221	-0.062	-0.062	0.000	0.000	0.000	0.000
80	B	135	SER	0	-0.004	-0.027	24.766	-0.006	-0.006	0.000	0.000	0.000	0.000
81	B	136	ASP	-1	-0.853	-0.932	24.684	-0.102	-0.102	0.000	0.000	0.000	0.000
82	B	137	VAL	0	-0.003	-0.014	26.734	-0.003	-0.003	0.000	0.000	0.000	0.000
83	B	138	ASP	-1	-0.794	-0.879	29.110	-0.042	-0.042	0.000	0.000	0.000	0.000
84	B	139	CYS	0	-0.029	0.027	25.837	-0.002	-0.002	0.000	0.000	0.000	0.000
85	B	140	ALA	0	-0.043	-0.024	28.177	0.000	0.000	0.000	0.000	0.000	0.000
86	B	141	ILE	0	-0.020	-0.021	30.396	0.001	0.001	0.000	0.000	0.000	0.000
87	B	142	ARG	1	0.761	0.851	26.698	0.062	0.062	0.000	0.000	0.000	0.000
88	B	143	GLU	-1	-0.800	-0.891	26.651	-0.078	-0.078	0.000	0.000	0.000	0.000
89	B	144	VAL	0	-0.015	-0.014	30.799	0.002	0.002	0.000	0.000	0.000	0.000
90	B	145	TYR	0	-0.030	0.009	34.088	0.003	0.003	0.000	0.000	0.000	0.000
91	B	146	GLU	-1	-0.845	-0.906	30.575	-0.046	-0.046	0.000	0.000	0.000	0.000
92	B	147	GLU	-1	-0.877	-0.936	31.557	-0.075	-0.075	0.000	0.000	0.000	0.000
93	B	148	THR	0	-0.120	-0.112	34.722	0.002	0.002	0.000	0.000	0.000	0.000
94	B	149	GLY	0	0.012	0.014	38.099	0.002	0.002	0.000	0.000	0.000	0.000
95	B	150	PHE	0	-0.045	-0.034	39.126	0.003	0.003	0.000	0.000	0.000	0.000
96	B	151	ASP	-1	-0.772	-0.864	38.631	-0.038	-0.038	0.000	0.000	0.000	0.000
97	B	152	CYS	0	-0.048	-0.019	36.470	-0.001	-0.001	0.000	0.000	0.000	0.000
98	B	153	SER	0	0.046	-0.018	37.529	-0.002	-0.002	0.000	0.000	0.000	0.000
99	B	154	SER	0	-0.052	-0.020	38.491	0.000	0.000	0.000	0.000	0.000	0.000
100	B	155	ARG	1	0.820	0.911	40.322	0.040	0.040	0.000	0.000	0.000	0.000
101	B	156	ILE	0	-0.012	0.015	33.091	-0.002	-0.002	0.000	0.000	0.000	0.000
102	B	157	ASN	0	0.046	0.017	36.376	0.001	0.001	0.000	0.000	0.000	0.000
103	B	158	PRO	0	0.039	0.013	32.498	-0.004	-0.004	0.000	0.000	0.000	0.000
104	B	159	ASN	0	-0.026	-0.024	31.947	-0.006	-0.006	0.000	0.000	0.000	0.000
105	B	160	GLU	-1	-0.790	-0.871	34.210	-0.062	-0.062	0.000	0.000	0.000	0.000
106	B	161	PHE	0	0.000	-0.002	27.759	0.000	0.000	0.000	0.000	0.000	0.000
107	B	162	ILE	0	-0.059	-0.019	29.191	0.000	0.000	0.000	0.000	0.000	0.000
108	B	163	ASP	-1	-0.815	-0.887	23.666	-0.154	-0.154	0.000	0.000	0.000	0.000
109	B	164	MET	0	-0.015	0.002	23.903	0.002	0.002	0.000	0.000	0.000	0.000
110	B	165	THR	0	-0.005	0.007	17.259	-0.004	-0.004	0.000	0.000	0.000	0.000
111	B	166	ILE	0	-0.014	-0.009	20.083	0.004	0.004	0.000	0.000	0.000	0.000
112	B	167	ARG	1	0.897	0.935	16.813	0.288	0.288	0.000	0.000	0.000	0.000
113	B	168	GLY	0	0.094	0.053	14.277	-0.032	-0.032	0.000	0.000	0.000	0.000
114	B	169	GLN	0	-0.018	-0.009	14.717	-0.024	-0.024	0.000	0.000	0.000	0.000
115	B	170	ASN	0	-0.007	-0.006	17.452	0.031	0.031	0.000	0.000	0.000	0.000
116	B	171	VAL	0	0.001	-0.003	19.979	0.008	0.008	0.000	0.000	0.000	0.000
117	B	172	ARG	1	0.805	0.887	23.551	0.120	0.120	0.000	0.000	0.000	0.000
118	B	173	LEU	0	-0.027	-0.011	26.289	0.006	0.006	0.000	0.000	0.000	0.000
119	B	174	TYR	0	0.059	0.026	29.055	0.000	0.000	0.000	0.000	0.000	0.000
120	B	175	ILE	0	-0.062	-0.022	32.838	0.001	0.001	0.000	0.000	0.000	0.000
121	B	176	ILE	0	0.003	0.004	35.844	0.003	0.003	0.000	0.000	0.000	0.000
122	B	177	PRO	0	-0.012	-0.007	39.123	0.001	0.001	0.000	0.000	0.000	0.000
123	B	178	GLY	0	0.032	0.000	42.536	0.001	0.001	0.000	0.000	0.000	0.000
124	B	179	ILE	0	-0.072	-0.014	41.560	0.002	0.002	0.000	0.000	0.000	0.000
125	B	180	SER	0	0.028	-0.006	45.053	0.000	0.000	0.000	0.000	0.000	0.000
126	B	181	LEU	0	0.016	0.008	47.111	-0.001	-0.001	0.000	0.000	0.000	0.000
127	B	182	ASP	-1	-0.841	-0.902	48.120	-0.031	-0.031	0.000	0.000	0.000	0.000
128	B	183	THR	0	-0.091	-0.054	43.719	0.001	0.001	0.000	0.000	0.000	0.000
129	B	184	ARG	1	0.888	0.925	45.366	0.027	0.027	0.000	0.000	0.000	0.000
130	B	185	PHE	0	0.097	0.060	40.823	0.000	0.000	0.000	0.000	0.000	0.000
131	B	186	GLU	-1	-0.795	-0.887	42.804	-0.029	-0.029	0.000	0.000	0.000	0.000
132	B	187	SER	0	0.013	0.032	41.347	0.000	0.000	0.000	0.000	0.000	0.000
133	B	188	ARG	1	0.849	0.896	43.478	0.028	0.028	0.000	0.000	0.000	0.000
134	B	189	THR	0	-0.057	-0.022	41.643	-0.001	-0.001	0.000	0.000	0.000	0.000
135	B	190	ARG	1	0.889	0.950	37.904	0.044	0.044	0.000	0.000	0.000	0.000
136	B	191	LYS	1	0.926	0.962	35.625	0.029	0.029	0.000	0.000	0.000	0.000
137	B	192	GLU	-1	-0.833	-0.915	33.197	-0.044	-0.044	0.000	0.000	0.000	0.000
138	B	193	ILE	0	0.041	0.012	32.618	-0.005	-0.005	0.000	0.000	0.000	0.000
139	B	194	SER	0	-0.036	0.004	35.985	0.004	0.004	0.000	0.000	0.000	0.000
140	B	195	LYS	1	0.864	0.905	38.166	0.042	0.042	0.000	0.000	0.000	0.000
141	B	196	ILE	0	0.048	0.037	38.178	-0.004	-0.004	0.000	0.000	0.000	0.000
142	B	197	GLU	-1	-0.917	-0.969	40.122	-0.045	-0.045	0.000	0.000	0.000	0.000
143	B	198	TRP	0	0.003	0.018	41.222	-0.005	-0.005	0.000	0.000	0.000	0.000
144	B	199	HIS	1	0.854	0.924	40.324	0.054	0.054	0.000	0.000	0.000	0.000
145	B	200	ASN	0	0.063	0.027	42.894	-0.001	-0.001	0.000	0.000	0.000	0.000
146	B	201	LEU	0	0.037	0.004	39.438	-0.003	-0.003	0.000	0.000	0.000	0.000
147	B	202	MET	0	-0.048	-0.035	41.834	-0.003	-0.003	0.000	0.000	0.000	0.000
148	B	203	ASP	-1	-0.796	-0.892	44.232	-0.048	-0.048	0.000	0.000	0.000	0.000
149	B	204	LEU	0	-0.021	0.004	37.933	-0.002	-0.002	0.000	0.000	0.000	0.000
150	B	205	PRO	0	0.002	-0.015	37.209	0.000	0.000	0.000	0.000	0.000	0.000
151	B	206	THR	0	-0.021	-0.025	35.255	0.000	0.000	0.000	0.000	0.000	0.000
152	B	207	PHE	0	0.030	0.060	38.658	-0.001	-0.001	0.000	0.000	0.000	0.000
153	B	208	LYS	1	0.962	0.959	40.158	0.055	0.055	0.000	0.000	0.000	0.000
154	B	209	LYS	1	0.798	0.926	42.513	0.052	0.052	0.000	0.000	0.000	0.000
155	B	210	ASN	0	0.072	0.021	43.893	-0.002	-0.002	0.000	0.000	0.000	0.000
156	B	211	LYS	1	0.958	0.990	37.663	0.078	0.078	0.000	0.000	0.000	0.000
157	B	212	PRO	0	0.076	0.046	39.829	-0.005	-0.005	0.000	0.000	0.000	0.000
158	B	213	GLN	0	0.099	0.054	33.950	-0.001	-0.001	0.000	0.000	0.000	0.000
159	B	214	THR	0	0.022	0.016	36.973	0.005	0.005	0.000	0.000	0.000	0.000
160	B	215	MET	0	0.037	0.012	37.821	-0.001	-0.001	0.000	0.000	0.000	0.000
161	B	216	LYS	1	0.854	0.921	35.617	0.081	0.081	0.000	0.000	0.000	0.000
162	B	217	ASN	0	0.038	-0.005	33.232	-0.002	-0.002	0.000	0.000	0.000	0.000
163	B	218	LYS	1	0.929	0.973	33.271	0.057	0.057	0.000	0.000	0.000	0.000
164	B	219	PHE	0	0.040	0.023	34.467	0.001	0.001	0.000	0.000	0.000	0.000
165	B	220	TYR	0	0.011	-0.001	26.146	-0.004	-0.004	0.000	0.000	0.000	0.000
166	B	221	MET	0	0.022	0.019	27.690	-0.008	-0.008	0.000	0.000	0.000	0.000
167	B	222	VAL	0	-0.019	0.002	29.595	-0.001	-0.001	0.000	0.000	0.000	0.000
168	B	223	ILE	0	-0.032	-0.032	32.176	0.001	0.001	0.000	0.000	0.000	0.000
169	B	224	PRO	0	0.029	0.016	27.839	0.005	0.005	0.000	0.000	0.000	0.000
170	B	225	PHE	0	0.094	0.045	26.587	0.003	0.003	0.000	0.000	0.000	0.000
171	B	226	LEU	0	-0.038	-0.008	31.585	0.006	0.006	0.000	0.000	0.000	0.000
172	B	227	ALA	0	-0.003	0.004	33.786	0.005	0.005	0.000	0.000	0.000	0.000
173	B	228	PRO	0	0.040	0.008	30.768	0.006	0.006	0.000	0.000	0.000	0.000
174	B	229	LEU	0	0.060	0.029	33.888	0.005	0.005	0.000	0.000	0.000	0.000
175	B	230	LYS	1	0.862	0.931	36.228	0.070	0.070	0.000	0.000	0.000	0.000
176	B	231	LYS	1	0.938	0.972	35.365	0.081	0.081	0.000	0.000	0.000	0.000
177	B	232	TRP	0	0.005	-0.015	35.735	0.004	0.004	0.000	0.000	0.000	0.000
178	B	233	ILE	0	0.044	0.021	38.339	0.003	0.003	0.000	0.000	0.000	0.000
179	B	234	LYS	1	0.934	0.966	41.634	0.054	0.054	0.000	0.000	0.000	0.000
180	B	235	LYS	1	0.870	0.954	37.664	0.063	0.063	0.000	0.000	0.000	0.000
181	B	236	ARG	1	0.861	0.931	40.583	0.051	0.051	0.000	0.000	0.000	0.000
182	B	237	ASN	0	0.006	-0.016	43.449	0.004	0.004	0.000	0.000	0.000	0.000
183	B	238	ILE	0	0.009	0.016	44.978	0.002	0.002	0.000	0.000	0.000	0.000
184	B	239	ALA	0	-0.004	0.008	44.617	0.002	0.002	0.000	0.000	0.000	0.000
185	B	240	ASN	0	-0.038	-0.028	46.703	0.001	0.001	0.000	0.000	0.000	0.000
186	B	241	ASN	0	-0.071	-0.034	49.006	0.003	0.003	0.000	0.000	0.000	0.000
187	B	242	THR	0	-0.024	-0.017	49.374	0.000	0.000	0.000	0.000	0.000	0.000
188	B	243	THR	0	0.011	0.018	51.974	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:35:CYS)