FMO DATABASE

FMODB ID: ZV2NN

Calculation Name: 3HIM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HIM

Chain ID: A

ChEMBL ID:

UniProt ID: Q0SD48

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	OptHSide
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	190
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1889105.423933
FMO2-HF: Nuclear repulsion	1817738.648656
FMO2-HF: Total energy	-71366.775277
FMO2-MP2: Total energy	-71577.51831

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:14:THR)

Summations of interaction energy for fragment #1(A:14:THR)

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.
-2.806	-1.018	-0.026	-0.868	-0.894	0.004

Interaction energy analysis for fragmet #1(A:14:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.023 / q_NPA : -0.002

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	16	LYS	1	1.032	0.998	3.827	-1.350	0.438	-0.026	-0.868	-0.894	0.004
4	A	17	ALA	0	0.017	0.007	6.561	0.085	0.085	0.000	0.000	0.000	0.000
5	A	18	ALA	0	0.019	0.009	5.244	-0.040	-0.040	0.000	0.000	0.000	0.000
6	A	19	ALA	0	0.012	0.004	4.914	-0.078	-0.078	0.000	0.000	0.000	0.000
7	A	20	ARG	1	0.972	0.978	6.701	-0.113	-0.113	0.000	0.000	0.000	0.000
8	A	21	ILE	0	0.015	0.018	9.906	-0.025	-0.025	0.000	0.000	0.000	0.000
9	A	22	ARG	1	0.779	0.855	4.841	-0.711	-0.711	0.000	0.000	0.000	0.000
10	A	23	ALA	0	0.009	0.009	10.701	-0.050	-0.050	0.000	0.000	0.000	0.000
11	A	24	ALA	0	0.044	0.019	12.565	-0.021	-0.021	0.000	0.000	0.000	0.000
12	A	25	ALA	0	-0.021	-0.024	14.137	-0.014	-0.014	0.000	0.000	0.000	0.000
13	A	26	ILE	0	-0.023	0.000	12.795	-0.018	-0.018	0.000	0.000	0.000	0.000
14	A	27	GLU	-1	-0.847	-0.927	16.410	0.004	0.004	0.000	0.000	0.000	0.000
15	A	28	VAL	0	-0.008	-0.004	18.860	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	29	PHE	0	-0.060	-0.044	16.347	0.002	0.002	0.000	0.000	0.000	0.000
17	A	30	ALA	0	-0.011	-0.002	20.383	-0.009	-0.009	0.000	0.000	0.000	0.000
18	A	31	ALA	0	-0.051	-0.013	22.220	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	32	LYS	1	0.820	0.902	24.069	-0.088	-0.088	0.000	0.000	0.000	0.000
20	A	33	GLY	0	0.053	0.042	24.468	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	34	TYR	0	0.047	0.012	19.102	0.019	0.019	0.000	0.000	0.000	0.000
22	A	35	GLY	0	-0.018	-0.009	22.793	0.013	0.013	0.000	0.000	0.000	0.000
23	A	36	ALA	0	0.009	0.014	25.567	0.005	0.005	0.000	0.000	0.000	0.000
24	A	37	THR	0	-0.008	0.018	21.154	0.003	0.003	0.000	0.000	0.000	0.000
25	A	38	THR	0	0.014	0.003	22.415	0.014	0.014	0.000	0.000	0.000	0.000
26	A	39	THR	0	0.057	0.002	17.612	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	40	ARG	1	0.909	0.957	18.199	-0.205	-0.205	0.000	0.000	0.000	0.000
28	A	41	GLU	-1	-0.714	-0.852	21.495	0.101	0.101	0.000	0.000	0.000	0.000
29	A	42	ILE	0	0.020	0.024	15.548	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	43	ALA	0	-0.051	-0.028	17.300	0.006	0.006	0.000	0.000	0.000	0.000
31	A	44	ALA	0	0.027	0.011	18.297	-0.008	-0.008	0.000	0.000	0.000	0.000
32	A	45	SER	0	-0.058	-0.026	18.454	-0.010	-0.010	0.000	0.000	0.000	0.000
33	A	46	LEU	0	-0.067	-0.041	13.653	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	47	ASP	-1	-0.925	-0.953	17.829	0.102	0.102	0.000	0.000	0.000	0.000
35	A	48	MET	0	-0.086	-0.030	12.330	0.018	0.018	0.000	0.000	0.000	0.000
36	A	49	SER	0	0.048	0.023	18.139	0.000	0.000	0.000	0.000	0.000	0.000
37	A	50	PRO	0	0.019	-0.016	19.169	0.026	0.026	0.000	0.000	0.000	0.000
38	A	51	GLY	0	0.002	0.000	19.231	0.001	0.001	0.000	0.000	0.000	0.000
39	A	52	ALA	0	0.012	0.017	15.163	0.039	0.039	0.000	0.000	0.000	0.000
40	A	53	VAL	0	0.010	-0.009	13.621	0.065	0.065	0.000	0.000	0.000	0.000
41	A	54	TYR	0	0.036	0.035	13.381	0.112	0.112	0.000	0.000	0.000	0.000
42	A	55	PRO	0	0.006	-0.011	12.180	0.024	0.024	0.000	0.000	0.000	0.000
43	A	56	HIS	0	-0.029	-0.009	7.800	0.208	0.208	0.000	0.000	0.000	0.000
44	A	57	TYR	0	0.021	-0.003	7.780	0.103	0.103	0.000	0.000	0.000	0.000
45	A	58	LYS	1	0.908	0.968	13.140	-0.617	-0.617	0.000	0.000	0.000	0.000
46	A	59	THR	0	0.027	0.016	16.284	-0.045	-0.045	0.000	0.000	0.000	0.000
47	A	60	LYS	1	0.851	0.914	16.501	-0.093	-0.093	0.000	0.000	0.000	0.000
48	A	61	GLU	-1	-0.757	-0.845	17.161	0.210	0.210	0.000	0.000	0.000	0.000
49	A	62	SER	0	0.009	-0.006	13.954	0.027	0.027	0.000	0.000	0.000	0.000
50	A	63	LEU	0	-0.023	-0.005	11.843	0.064	0.064	0.000	0.000	0.000	0.000
51	A	64	LEU	0	0.022	0.015	13.339	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	65	TYR	0	0.008	-0.004	12.966	-0.040	-0.040	0.000	0.000	0.000	0.000
53	A	66	ALA	0	-0.004	-0.011	9.229	-0.025	-0.025	0.000	0.000	0.000	0.000
54	A	67	ILE	0	0.008	0.002	10.728	-0.047	-0.047	0.000	0.000	0.000	0.000
55	A	68	SER	0	-0.002	-0.012	12.605	-0.073	-0.073	0.000	0.000	0.000	0.000
56	A	69	LEU	0	-0.027	0.004	10.174	-0.045	-0.045	0.000	0.000	0.000	0.000
57	A	70	GLU	-1	-0.791	-0.848	6.833	-0.080	-0.080	0.000	0.000	0.000	0.000
58	A	71	GLY	0	0.020	0.008	10.438	-0.073	-0.073	0.000	0.000	0.000	0.000
59	A	72	HIS	1	0.774	0.848	13.648	0.009	0.009	0.000	0.000	0.000	0.000
60	A	73	HIS	0	0.053	0.024	10.385	-0.019	-0.019	0.000	0.000	0.000	0.000
61	A	74	SER	0	-0.013	0.012	11.561	-0.028	-0.028	0.000	0.000	0.000	0.000
62	A	75	VAL	0	0.033	0.025	13.031	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	76	LEU	0	0.020	0.017	16.000	0.006	0.006	0.000	0.000	0.000	0.000
64	A	77	ALA	0	0.000	-0.001	13.463	0.004	0.004	0.000	0.000	0.000	0.000
65	A	78	ALA	0	-0.022	-0.007	15.518	0.008	0.008	0.000	0.000	0.000	0.000
66	A	79	ILE	0	-0.014	-0.014	17.603	0.011	0.011	0.000	0.000	0.000	0.000
67	A	80	THR	0	-0.053	-0.041	18.316	0.013	0.013	0.000	0.000	0.000	0.000
68	A	81	ALA	0	-0.037	-0.012	17.638	0.006	0.006	0.000	0.000	0.000	0.000
69	A	82	ALA	0	-0.028	0.005	19.720	0.010	0.010	0.000	0.000	0.000	0.000
70	A	83	ASP	-1	-0.722	-0.814	22.955	-0.092	-0.092	0.000	0.000	0.000	0.000
71	A	84	PHE	0	-0.010	-0.009	23.934	-0.009	-0.009	0.000	0.000	0.000	0.000
72	A	85	PRO	0	-0.030	-0.040	25.785	0.008	0.008	0.000	0.000	0.000	0.000
73	A	86	ASP	-1	-0.893	-0.930	28.871	-0.091	-0.091	0.000	0.000	0.000	0.000
74	A	87	ILE	0	-0.069	-0.024	30.168	0.005	0.005	0.000	0.000	0.000	0.000
75	A	88	ALA	0	0.043	0.021	32.811	0.000	0.000	0.000	0.000	0.000	0.000
76	A	89	ALA	0	0.025	0.015	33.309	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	90	PRO	0	0.053	0.012	33.203	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	91	ASP	-1	-0.856	-0.926	32.798	-0.064	-0.064	0.000	0.000	0.000	0.000
79	A	92	ARG	1	0.810	0.893	27.901	0.087	0.087	0.000	0.000	0.000	0.000
80	A	93	LEU	0	-0.007	0.020	28.777	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	94	MET	0	-0.001	0.006	29.878	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	95	SER	0	-0.033	-0.021	26.112	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	96	THR	0	-0.015	-0.030	24.618	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	97	VAL	0	0.003	-0.003	25.059	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	98	THR	0	-0.003	-0.012	26.402	0.003	0.003	0.000	0.000	0.000	0.000
86	A	99	ALA	0	-0.024	0.008	21.640	0.000	0.000	0.000	0.000	0.000	0.000
87	A	100	TYR	0	-0.062	-0.034	21.767	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	101	VAL	0	-0.014	-0.009	22.937	0.004	0.004	0.000	0.000	0.000	0.000
89	A	102	THR	0	-0.042	-0.032	22.342	0.007	0.007	0.000	0.000	0.000	0.000
90	A	103	TRP	0	0.005	0.012	14.755	0.017	0.017	0.000	0.000	0.000	0.000
91	A	104	HIS	0	0.025	0.004	19.758	0.007	0.007	0.000	0.000	0.000	0.000
92	A	105	ALA	0	-0.002	0.008	21.824	0.009	0.009	0.000	0.000	0.000	0.000
93	A	106	ASP	-1	-0.911	-0.955	19.319	-0.083	-0.083	0.000	0.000	0.000	0.000
94	A	107	ASN	0	-0.123	-0.057	15.486	-0.013	-0.013	0.000	0.000	0.000	0.000
95	A	108	ARG	1	0.926	0.968	18.359	0.047	0.047	0.000	0.000	0.000	0.000
96	A	109	ALA	0	0.025	0.022	18.763	0.008	0.008	0.000	0.000	0.000	0.000
97	A	110	SER	0	0.037	0.000	13.775	0.024	0.024	0.000	0.000	0.000	0.000
98	A	111	ALA	0	0.023	0.018	16.846	0.014	0.014	0.000	0.000	0.000	0.000
99	A	112	ARG	1	0.891	0.930	19.119	0.006	0.006	0.000	0.000	0.000	0.000
100	A	113	VAL	0	-0.013	0.001	17.194	0.008	0.008	0.000	0.000	0.000	0.000
101	A	114	GLY	0	-0.023	-0.013	17.471	0.012	0.012	0.000	0.000	0.000	0.000
102	A	115	GLN	0	0.052	0.027	18.232	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	116	TYR	0	-0.017	-0.007	21.652	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	117	GLU	-1	-0.827	-0.922	21.302	0.071	0.071	0.000	0.000	0.000	0.000
105	A	118	LEU	0	-0.019	-0.004	20.617	0.011	0.011	0.000	0.000	0.000	0.000
106	A	119	ARG	1	0.947	0.966	22.985	-0.021	-0.021	0.000	0.000	0.000	0.000
107	A	120	SER	0	-0.025	-0.007	22.407	0.001	0.001	0.000	0.000	0.000	0.000
108	A	121	LEU	0	-0.072	-0.021	17.954	0.018	0.018	0.000	0.000	0.000	0.000
109	A	122	SER	0	0.005	0.006	19.907	-0.019	-0.019	0.000	0.000	0.000	0.000
110	A	123	PRO	0	0.054	0.011	21.684	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	124	GLU	-1	-0.876	-0.924	17.771	0.118	0.118	0.000	0.000	0.000	0.000
112	A	125	HIS	1	0.796	0.866	16.712	-0.186	-0.186	0.000	0.000	0.000	0.000
113	A	126	PHE	0	0.005	-0.002	18.571	-0.019	-0.019	0.000	0.000	0.000	0.000
114	A	127	ALA	0	0.020	0.002	21.387	-0.013	-0.013	0.000	0.000	0.000	0.000
115	A	128	ILE	0	0.051	0.043	15.069	-0.014	-0.014	0.000	0.000	0.000	0.000
116	A	129	ILE	0	-0.025	-0.022	15.589	-0.024	-0.024	0.000	0.000	0.000	0.000
117	A	130	ALA	0	-0.059	-0.039	18.637	-0.018	-0.018	0.000	0.000	0.000	0.000
118	A	131	ASP	-1	-0.836	-0.905	19.431	-0.065	-0.065	0.000	0.000	0.000	0.000
119	A	132	ILE	0	-0.044	-0.012	14.541	-0.012	-0.012	0.000	0.000	0.000	0.000
120	A	133	ARG	1	0.918	0.969	18.651	0.009	0.009	0.000	0.000	0.000	0.000
121	A	134	ARG	1	0.841	0.911	21.597	0.043	0.043	0.000	0.000	0.000	0.000
122	A	135	SER	0	-0.005	-0.011	19.709	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	136	THR	0	-0.052	-0.044	19.983	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	137	THR	0	0.007	-0.009	21.949	0.000	0.000	0.000	0.000	0.000	0.000
125	A	138	LYS	1	0.819	0.914	24.501	0.076	0.076	0.000	0.000	0.000	0.000
126	A	139	VAL	0	-0.020	0.009	22.018	0.002	0.002	0.000	0.000	0.000	0.000
127	A	140	PHE	0	0.058	0.016	24.618	0.003	0.003	0.000	0.000	0.000	0.000
128	A	141	THR	0	-0.030	-0.036	28.247	0.002	0.002	0.000	0.000	0.000	0.000
129	A	142	ARG	1	0.831	0.907	23.363	0.124	0.124	0.000	0.000	0.000	0.000
130	A	143	ILE	0	-0.014	-0.002	27.137	0.003	0.003	0.000	0.000	0.000	0.000
131	A	144	ILE	0	0.006	-0.010	31.045	0.004	0.004	0.000	0.000	0.000	0.000
132	A	145	GLU	-1	-0.770	-0.875	32.033	-0.063	-0.063	0.000	0.000	0.000	0.000
133	A	146	ALA	0	-0.015	0.005	33.105	0.003	0.003	0.000	0.000	0.000	0.000
134	A	147	GLY	0	0.070	0.020	35.039	0.002	0.002	0.000	0.000	0.000	0.000
135	A	148	ALA	0	-0.030	-0.011	37.085	0.003	0.003	0.000	0.000	0.000	0.000
136	A	149	THR	0	-0.127	-0.082	37.336	0.001	0.001	0.000	0.000	0.000	0.000
137	A	150	ALA	0	-0.003	0.013	38.848	0.001	0.001	0.000	0.000	0.000	0.000
138	A	151	GLY	0	-0.017	-0.003	40.682	0.001	0.001	0.000	0.000	0.000	0.000
139	A	152	ASP	-1	-0.876	-0.939	38.675	-0.049	-0.049	0.000	0.000	0.000	0.000
140	A	153	PHE	0	-0.109	-0.052	34.473	0.000	0.000	0.000	0.000	0.000	0.000
141	A	154	HIS	0	-0.015	-0.011	40.394	0.001	0.001	0.000	0.000	0.000	0.000
142	A	155	PRO	0	-0.011	0.002	38.297	0.001	0.001	0.000	0.000	0.000	0.000
143	A	156	PHE	0	0.002	0.002	40.514	0.001	0.001	0.000	0.000	0.000	0.000
144	A	157	ASP	-1	-0.851	-0.935	37.516	-0.031	-0.031	0.000	0.000	0.000	0.000
145	A	158	ILE	0	0.020	0.008	33.614	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	159	GLU	-1	-0.811	-0.875	32.056	-0.040	-0.040	0.000	0.000	0.000	0.000
147	A	160	ALA	0	-0.008	-0.006	32.975	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	161	ALA	0	0.029	0.014	34.362	0.001	0.001	0.000	0.000	0.000	0.000
149	A	162	ALA	0	0.037	0.018	29.514	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	163	LEU	0	-0.021	0.004	29.391	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	164	ALA	0	0.005	0.004	30.128	0.001	0.001	0.000	0.000	0.000	0.000
152	A	165	ILE	0	0.022	0.013	28.053	0.000	0.000	0.000	0.000	0.000	0.000
153	A	166	THR	0	-0.022	-0.036	25.115	0.000	0.000	0.000	0.000	0.000	0.000
154	A	167	SER	0	0.003	0.005	26.345	0.002	0.002	0.000	0.000	0.000	0.000
155	A	168	LEU	0	-0.017	-0.005	28.587	0.003	0.003	0.000	0.000	0.000	0.000
156	A	169	GLY	0	0.022	0.002	25.822	0.001	0.001	0.000	0.000	0.000	0.000
157	A	170	ILE	0	-0.046	-0.022	22.928	0.001	0.001	0.000	0.000	0.000	0.000
158	A	171	ASP	-1	-0.752	-0.854	24.921	-0.009	-0.009	0.000	0.000	0.000	0.000
159	A	172	VAL	0	0.023	0.023	25.934	0.004	0.004	0.000	0.000	0.000	0.000
160	A	173	SER	0	-0.018	-0.008	22.623	0.001	0.001	0.000	0.000	0.000	0.000
161	A	174	ARG	1	0.741	0.834	24.671	0.014	0.014	0.000	0.000	0.000	0.000
162	A	175	TRP	0	-0.044	-0.021	27.530	0.003	0.003	0.000	0.000	0.000	0.000
163	A	176	PHE	0	0.020	0.044	26.357	0.000	0.000	0.000	0.000	0.000	0.000
164	A	177	PRO	0	-0.072	-0.038	27.541	0.001	0.001	0.000	0.000	0.000	0.000
165	A	178	SER	0	0.031	-0.007	30.321	0.004	0.004	0.000	0.000	0.000	0.000
166	A	179	HIS	0	-0.004	-0.009	33.865	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	180	THR	0	-0.022	-0.006	36.069	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	181	TYR	0	0.005	-0.005	32.677	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	182	SER	0	0.049	0.015	31.106	0.000	0.000	0.000	0.000	0.000	0.000
170	A	183	ASP	-1	-0.798	-0.897	29.995	-0.051	-0.051	0.000	0.000	0.000	0.000
171	A	184	PRO	0	0.017	-0.008	25.529	0.002	0.002	0.000	0.000	0.000	0.000
172	A	185	ARG	1	0.966	0.978	27.297	0.068	0.068	0.000	0.000	0.000	0.000
173	A	186	ILE	0	-0.019	0.006	29.731	0.001	0.001	0.000	0.000	0.000	0.000
174	A	187	ILE	0	-0.006	0.006	29.093	0.001	0.001	0.000	0.000	0.000	0.000
175	A	188	ALA	0	0.008	0.007	28.051	0.000	0.000	0.000	0.000	0.000	0.000
176	A	189	ALA	0	0.011	0.008	30.017	0.000	0.000	0.000	0.000	0.000	0.000
177	A	190	ARG	1	0.799	0.859	33.301	0.038	0.038	0.000	0.000	0.000	0.000
178	A	191	TYR	0	-0.004	-0.023	29.802	0.003	0.003	0.000	0.000	0.000	0.000
179	A	192	VAL	0	0.004	0.011	30.848	0.000	0.000	0.000	0.000	0.000	0.000
180	A	193	GLU	-1	-0.792	-0.854	33.208	-0.036	-0.036	0.000	0.000	0.000	0.000
181	A	194	LEU	0	-0.027	-0.014	35.396	0.001	0.001	0.000	0.000	0.000	0.000
182	A	195	ALA	0	-0.009	-0.001	32.733	0.001	0.001	0.000	0.000	0.000	0.000
183	A	196	LEU	0	0.041	0.007	34.796	0.000	0.000	0.000	0.000	0.000	0.000
184	A	197	ARG	1	0.887	0.930	37.075	0.031	0.031	0.000	0.000	0.000	0.000
185	A	198	MET	0	-0.076	-0.030	34.212	0.002	0.002	0.000	0.000	0.000	0.000
186	A	199	VAL	0	-0.041	-0.016	35.196	0.002	0.002	0.000	0.000	0.000	0.000
187	A	200	GLY	0	0.028	0.023	38.551	0.000	0.000	0.000	0.000	0.000	0.000
188	A	201	CYS	0	-0.046	-0.020	39.211	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	202	ALA	0	0.003	0.007	41.373	0.002	0.002	0.000	0.000	0.000	0.000
190	A	203	ASP	-1	-0.920	-0.946	42.038	-0.035	-0.035	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:14:THR)