FMO DATABASE

FMODB ID: KGK93

Calculation Name: 5D1H-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5D1H

Chain ID: A

ChEMBL ID:

UniProt ID: C7Q5P8

Base Structure: X-ray

Registration Date: 2023-09-22

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	204
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2138138.151878
FMO2-HF: Nuclear repulsion	2063078.779377
FMO2-HF: Total energy	-75059.372501
FMO2-MP2: Total energy	-75282.358315

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:5:THR)

Summations of interaction energy for fragment #1(A:5: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.
-0.83	1.364	0.02	-0.939	-1.276	-0.002

Interaction energy analysis for fragmet #1(A:5:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.001 / q_NPA : -0.023

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	7	LEU	0	0.006	0.014	3.255	-1.112	0.683	0.024	-0.898	-0.921	-0.002
4	A	8	LYS	1	0.963	0.986	5.504	1.148	1.148	0.000	0.000	0.000	0.000
5	A	9	VAL	0	0.018	0.009	7.511	0.115	0.115	0.000	0.000	0.000	0.000
6	A	10	LEU	0	-0.045	-0.029	10.768	0.148	0.148	0.000	0.000	0.000	0.000
7	A	11	ALA	0	0.020	0.021	14.360	-0.014	-0.014	0.000	0.000	0.000	0.000
8	A	12	GLY	0	-0.008	-0.006	16.646	0.057	0.057	0.000	0.000	0.000	0.000
9	A	13	LYS	1	0.945	0.958	19.170	0.190	0.190	0.000	0.000	0.000	0.000
10	A	14	LYS	1	0.947	0.978	15.628	0.143	0.143	0.000	0.000	0.000	0.000
11	A	15	LEU	0	0.022	0.007	10.641	-0.031	-0.031	0.000	0.000	0.000	0.000
12	A	16	THR	0	-0.065	-0.043	11.374	0.161	0.161	0.000	0.000	0.000	0.000
13	A	17	ASP	-1	-0.883	-0.923	6.797	-0.309	-0.309	0.000	0.000	0.000	0.000
14	A	18	LEU	0	-0.054	-0.035	7.748	0.205	0.205	0.000	0.000	0.000	0.000
15	A	19	ASP	-1	-0.832	-0.938	7.274	-1.296	-1.296	0.000	0.000	0.000	0.000
16	A	20	PRO	0	-0.012	-0.018	4.278	-0.275	-0.157	-0.001	-0.015	-0.102	0.000
17	A	21	ASP	-1	-0.888	-0.934	6.384	-0.508	-0.508	0.000	0.000	0.000	0.000
18	A	22	GLU	-1	-0.970	-0.994	9.633	-0.443	-0.443	0.000	0.000	0.000	0.000
19	A	23	TRP	0	-0.061	-0.038	7.305	0.107	0.107	0.000	0.000	0.000	0.000
20	A	24	ALA	0	0.022	0.014	9.547	0.101	0.101	0.000	0.000	0.000	0.000
21	A	25	LYS	1	0.941	0.972	11.096	0.491	0.491	0.000	0.000	0.000	0.000
22	A	26	ALA	0	0.009	0.001	13.814	0.077	0.077	0.000	0.000	0.000	0.000
23	A	27	GLN	0	-0.001	-0.009	10.150	0.211	0.211	0.000	0.000	0.000	0.000
24	A	28	ALA	0	-0.034	-0.007	15.191	0.062	0.062	0.000	0.000	0.000	0.000
25	A	29	SER	0	-0.121	-0.057	17.186	0.050	0.050	0.000	0.000	0.000	0.000
26	A	30	ALA	0	-0.009	0.009	18.731	0.032	0.032	0.000	0.000	0.000	0.000
27	A	31	GLU	-1	-0.900	-0.953	20.360	-0.231	-0.231	0.000	0.000	0.000	0.000
28	A	32	ARG	1	0.835	0.928	21.858	0.297	0.297	0.000	0.000	0.000	0.000
29	A	33	ILE	0	0.012	0.021	15.370	-0.020	-0.020	0.000	0.000	0.000	0.000
30	A	34	LEU	0	-0.027	-0.001	19.109	0.013	0.013	0.000	0.000	0.000	0.000
31	A	35	VAL	0	-0.005	-0.003	15.109	-0.050	-0.050	0.000	0.000	0.000	0.000
32	A	36	ASP	-1	-0.830	-0.921	17.835	-0.332	-0.332	0.000	0.000	0.000	0.000
33	A	37	VAL	0	-0.008	-0.021	16.330	-0.050	-0.050	0.000	0.000	0.000	0.000
34	A	38	GLY	0	-0.003	0.005	17.818	0.049	0.049	0.000	0.000	0.000	0.000
35	A	39	THR	0	-0.022	-0.007	18.368	0.030	0.030	0.000	0.000	0.000	0.000
36	A	40	GLY	0	0.045	0.032	20.904	0.030	0.030	0.000	0.000	0.000	0.000
37	A	41	ASP	-1	-0.883	-0.950	21.497	-0.247	-0.247	0.000	0.000	0.000	0.000
38	A	42	ALA	0	-0.016	-0.008	20.020	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	43	ARG	1	0.960	0.967	22.025	0.189	0.189	0.000	0.000	0.000	0.000
40	A	44	THR	0	-0.004	-0.002	24.980	0.019	0.019	0.000	0.000	0.000	0.000
41	A	45	ALA	0	0.096	0.055	20.745	0.007	0.007	0.000	0.000	0.000	0.000
42	A	46	TYR	0	-0.076	-0.093	22.841	0.007	0.007	0.000	0.000	0.000	0.000
43	A	47	ARG	1	0.933	0.962	24.238	0.215	0.215	0.000	0.000	0.000	0.000
44	A	48	GLN	0	-0.026	-0.007	23.289	0.037	0.037	0.000	0.000	0.000	0.000
45	A	49	ALA	0	0.017	0.011	22.490	0.004	0.004	0.000	0.000	0.000	0.000
46	A	50	ILE	0	-0.046	-0.024	24.379	0.009	0.009	0.000	0.000	0.000	0.000
47	A	51	ALA	0	-0.064	-0.030	27.701	0.013	0.013	0.000	0.000	0.000	0.000
48	A	52	HIS	1	0.870	0.948	26.254	0.252	0.252	0.000	0.000	0.000	0.000
49	A	53	PRO	0	0.002	0.010	25.408	-0.026	-0.026	0.000	0.000	0.000	0.000
50	A	54	GLU	-1	-0.836	-0.913	24.489	-0.262	-0.262	0.000	0.000	0.000	0.000
51	A	55	TRP	0	-0.053	-0.031	22.549	-0.017	-0.017	0.000	0.000	0.000	0.000
52	A	56	LEU	0	0.018	0.009	14.659	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	57	VAL	0	-0.033	-0.011	18.674	-0.018	-0.018	0.000	0.000	0.000	0.000
54	A	58	VAL	0	0.018	-0.006	12.977	-0.037	-0.037	0.000	0.000	0.000	0.000
55	A	59	GLY	0	0.009	0.005	16.016	0.046	0.046	0.000	0.000	0.000	0.000
56	A	60	VAL	0	-0.009	-0.003	12.172	-0.089	-0.089	0.000	0.000	0.000	0.000
57	A	61	ASP	-1	-0.787	-0.920	14.093	-0.289	-0.289	0.000	0.000	0.000	0.000
58	A	62	PRO	0	0.017	0.027	13.815	-0.048	-0.048	0.000	0.000	0.000	0.000
59	A	63	ALA	0	-0.014	-0.005	14.886	0.027	0.027	0.000	0.000	0.000	0.000
60	A	64	TRP	0	0.070	0.018	14.328	0.026	0.026	0.000	0.000	0.000	0.000
61	A	65	GLN	0	-0.031	-0.033	16.454	0.007	0.007	0.000	0.000	0.000	0.000
62	A	66	ARG	1	0.912	0.959	19.483	0.235	0.235	0.000	0.000	0.000	0.000
63	A	67	MET	0	0.093	0.084	15.100	0.015	0.015	0.000	0.000	0.000	0.000
64	A	68	THR	0	-0.090	-0.054	19.096	0.013	0.013	0.000	0.000	0.000	0.000
65	A	69	GLU	-1	-0.907	-0.945	20.811	-0.182	-0.182	0.000	0.000	0.000	0.000
66	A	70	THR	0	-0.040	-0.049	22.078	0.021	0.021	0.000	0.000	0.000	0.000
67	A	71	ALA	0	0.036	0.019	18.684	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	72	VAL	0	-0.058	-0.024	20.628	0.003	0.003	0.000	0.000	0.000	0.000
69	A	73	ARG	1	0.864	0.929	23.374	0.197	0.197	0.000	0.000	0.000	0.000
70	A	74	ALA	0	0.055	0.033	21.348	0.012	0.012	0.000	0.000	0.000	0.000
71	A	75	ALA	0	0.044	0.034	20.999	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	76	ARG	1	0.853	0.942	22.566	0.195	0.195	0.000	0.000	0.000	0.000
73	A	77	LYS	1	1.022	0.996	25.916	0.156	0.156	0.000	0.000	0.000	0.000
74	A	78	PRO	0	0.086	0.029	27.449	0.006	0.006	0.000	0.000	0.000	0.000
75	A	79	ALA	0	0.003	0.013	29.299	0.003	0.003	0.000	0.000	0.000	0.000
76	A	80	LYS	1	0.881	0.930	30.792	0.159	0.159	0.000	0.000	0.000	0.000
77	A	81	GLY	0	0.041	0.031	29.605	0.000	0.000	0.000	0.000	0.000	0.000
78	A	82	GLY	0	-0.029	0.059	25.810	-0.011	-0.011	0.000	0.000	0.000	0.000
79	A	83	ALA	0	0.010	-0.010	23.263	0.012	0.012	0.000	0.000	0.000	0.000
80	A	84	PRO	0	-0.024	-0.013	21.030	-0.024	-0.024	0.000	0.000	0.000	0.000
81	A	85	ASN	0	0.022	0.015	19.779	-0.032	-0.032	0.000	0.000	0.000	0.000
82	A	86	LEU	0	-0.038	-0.011	18.725	-0.021	-0.021	0.000	0.000	0.000	0.000
83	A	87	VAL	0	0.000	-0.001	12.481	-0.016	-0.016	0.000	0.000	0.000	0.000
84	A	88	LEU	0	-0.025	-0.015	14.880	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	89	VAL	0	0.027	-0.001	8.843	-0.043	-0.043	0.000	0.000	0.000	0.000
86	A	90	SER	0	-0.057	-0.028	10.457	0.134	0.134	0.000	0.000	0.000	0.000
87	A	91	SER	0	0.000	-0.023	8.855	-0.231	-0.231	0.000	0.000	0.000	0.000
88	A	92	ALA	0	-0.012	0.010	10.802	0.090	0.090	0.000	0.000	0.000	0.000
89	A	93	ILE	0	0.020	0.006	12.149	-0.103	-0.103	0.000	0.000	0.000	0.000
90	A	94	GLU	-1	-0.841	-0.932	14.363	-0.355	-0.355	0.000	0.000	0.000	0.000
91	A	95	THR	0	-0.078	-0.038	10.484	0.084	0.084	0.000	0.000	0.000	0.000
92	A	96	VAL	0	-0.020	0.018	9.460	-0.173	-0.173	0.000	0.000	0.000	0.000
93	A	97	PRO	0	0.041	0.003	4.346	-0.115	-0.032	-0.001	-0.005	-0.077	0.000
94	A	98	ALA	0	0.062	0.020	4.308	0.044	0.171	-0.001	-0.010	-0.117	0.000
95	A	99	ALA	0	-0.012	0.000	4.518	0.164	0.235	-0.001	-0.011	-0.059	0.000
96	A	100	LEU	0	-0.005	-0.011	5.956	0.323	0.323	0.000	0.000	0.000	0.000
97	A	101	HIS	0	-0.060	-0.026	8.577	0.415	0.415	0.000	0.000	0.000	0.000
98	A	102	GLY	0	-0.020	-0.008	10.519	-0.017	-0.017	0.000	0.000	0.000	0.000
99	A	103	VAL	0	-0.023	-0.008	10.804	0.019	0.019	0.000	0.000	0.000	0.000
100	A	104	ALA	0	-0.028	-0.012	13.968	0.044	0.044	0.000	0.000	0.000	0.000
101	A	105	ASP	-1	-0.856	-0.951	17.042	-0.335	-0.335	0.000	0.000	0.000	0.000
102	A	106	GLU	-1	-0.927	-0.988	20.124	-0.232	-0.232	0.000	0.000	0.000	0.000
103	A	107	VAL	0	0.016	0.017	18.262	-0.048	-0.048	0.000	0.000	0.000	0.000
104	A	108	MET	0	-0.010	0.013	20.659	0.040	0.040	0.000	0.000	0.000	0.000
105	A	109	VAL	0	0.000	-0.010	21.209	-0.030	-0.030	0.000	0.000	0.000	0.000
106	A	110	LEU	0	-0.008	-0.015	23.358	0.030	0.030	0.000	0.000	0.000	0.000
107	A	111	MET	0	-0.051	-0.020	25.513	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	112	PRO	0	-0.002	0.025	23.962	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	113	TRP	0	0.050	0.007	24.372	0.024	0.024	0.000	0.000	0.000	0.000
110	A	114	GLY	0	-0.010	-0.012	24.058	-0.018	-0.018	0.000	0.000	0.000	0.000
111	A	115	LYS	1	0.925	0.952	19.687	0.183	0.183	0.000	0.000	0.000	0.000
112	A	116	LEU	0	0.040	0.041	19.449	0.004	0.004	0.000	0.000	0.000	0.000
113	A	117	LEU	0	0.005	0.011	22.228	0.005	0.005	0.000	0.000	0.000	0.000
114	A	118	ARG	1	0.830	0.895	25.967	0.111	0.111	0.000	0.000	0.000	0.000
115	A	119	GLY	0	0.035	0.010	23.451	0.011	0.011	0.000	0.000	0.000	0.000
116	A	120	VAL	0	-0.019	-0.008	23.635	0.006	0.006	0.000	0.000	0.000	0.000
117	A	121	VAL	0	-0.042	-0.020	25.846	0.010	0.010	0.000	0.000	0.000	0.000
118	A	122	LEU	0	-0.020	-0.009	27.930	0.010	0.010	0.000	0.000	0.000	0.000
119	A	123	GLY	0	0.019	0.011	26.492	0.011	0.011	0.000	0.000	0.000	0.000
120	A	124	GLU	-1	-0.961	-0.975	23.334	-0.139	-0.139	0.000	0.000	0.000	0.000
121	A	125	ALA	0	0.057	0.007	22.244	-0.017	-0.017	0.000	0.000	0.000	0.000
122	A	126	ASP	-1	-0.848	-0.924	18.059	-0.201	-0.201	0.000	0.000	0.000	0.000
123	A	127	VAL	0	0.011	0.001	17.654	-0.049	-0.049	0.000	0.000	0.000	0.000
124	A	128	LEU	0	-0.009	-0.002	18.990	-0.038	-0.038	0.000	0.000	0.000	0.000
125	A	129	SER	0	0.012	-0.010	17.619	-0.009	-0.009	0.000	0.000	0.000	0.000
126	A	130	GLY	0	0.025	0.022	14.769	-0.027	-0.027	0.000	0.000	0.000	0.000
127	A	131	LEU	0	-0.045	-0.035	15.091	-0.072	-0.072	0.000	0.000	0.000	0.000
128	A	132	ARG	1	0.830	0.924	17.436	0.229	0.229	0.000	0.000	0.000	0.000
129	A	133	ALA	0	0.007	0.016	12.668	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	134	VAL	0	0.007	0.014	12.180	-0.064	-0.064	0.000	0.000	0.000	0.000
131	A	135	ALA	0	-0.022	0.003	13.928	-0.022	-0.022	0.000	0.000	0.000	0.000
132	A	136	LYS	1	0.876	0.958	16.881	0.422	0.422	0.000	0.000	0.000	0.000
133	A	137	PRO	0	0.012	-0.021	18.419	0.019	0.019	0.000	0.000	0.000	0.000
134	A	138	GLY	0	-0.012	0.002	21.532	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	139	ALA	0	-0.021	0.002	20.871	0.008	0.008	0.000	0.000	0.000	0.000
136	A	140	PRO	0	-0.029	-0.027	22.832	0.013	0.013	0.000	0.000	0.000	0.000
137	A	141	LEU	0	-0.008	0.008	21.748	-0.029	-0.029	0.000	0.000	0.000	0.000
138	A	142	GLU	-1	-0.851	-0.934	24.262	-0.177	-0.177	0.000	0.000	0.000	0.000
139	A	143	ILE	0	0.009	0.006	25.108	-0.019	-0.019	0.000	0.000	0.000	0.000
140	A	144	SER	0	-0.036	-0.016	27.255	0.014	0.014	0.000	0.000	0.000	0.000
141	A	145	ILE	0	0.049	0.012	28.642	-0.009	-0.009	0.000	0.000	0.000	0.000
142	A	146	GLY	0	0.035	0.027	31.210	0.009	0.009	0.000	0.000	0.000	0.000
143	A	147	THR	0	0.003	-0.038	34.191	0.003	0.003	0.000	0.000	0.000	0.000
144	A	148	SER	0	-0.019	-0.010	36.780	0.005	0.005	0.000	0.000	0.000	0.000
145	A	149	ILE	0	0.000	0.008	32.140	0.005	0.005	0.000	0.000	0.000	0.000
146	A	150	TRP	0	0.043	0.027	33.027	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	151	ARG	1	0.882	0.945	38.143	0.084	0.084	0.000	0.000	0.000	0.000
148	A	152	GLU	-1	-0.879	-0.929	39.625	-0.071	-0.071	0.000	0.000	0.000	0.000
149	A	153	PRO	0	-0.100	-0.054	38.829	0.001	0.001	0.000	0.000	0.000	0.000
150	A	154	ILE	0	0.038	0.018	35.855	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	155	PRO	0	-0.025	-0.005	32.064	0.003	0.003	0.000	0.000	0.000	0.000
152	A	156	LEU	0	0.014	-0.010	31.294	0.003	0.003	0.000	0.000	0.000	0.000
153	A	157	GLU	-1	-0.858	-0.936	28.087	-0.132	-0.132	0.000	0.000	0.000	0.000
154	A	158	ILE	0	0.030	0.008	30.194	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	159	ARG	1	0.932	0.986	32.540	0.072	0.072	0.000	0.000	0.000	0.000
156	A	160	ASP	-1	-0.870	-0.927	33.848	-0.077	-0.077	0.000	0.000	0.000	0.000
157	A	161	LEU	0	-0.040	-0.015	31.057	0.002	0.002	0.000	0.000	0.000	0.000
158	A	162	PRO	0	-0.006	-0.001	35.692	0.000	0.000	0.000	0.000	0.000	0.000
159	A	163	GLU	-1	-0.916	-0.969	36.522	-0.093	-0.093	0.000	0.000	0.000	0.000
160	A	164	LEU	0	-0.017	0.000	31.806	0.002	0.002	0.000	0.000	0.000	0.000
161	A	165	THR	0	0.021	0.001	35.937	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	166	PRO	0	0.044	-0.002	37.355	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	167	GLU	-1	-0.925	-0.948	38.245	-0.066	-0.066	0.000	0.000	0.000	0.000
164	A	168	THR	0	-0.004	0.002	37.563	0.001	0.001	0.000	0.000	0.000	0.000
165	A	169	VAL	0	0.005	0.031	33.008	0.000	0.000	0.000	0.000	0.000	0.000
166	A	170	VAL	0	0.002	-0.001	34.594	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	171	SER	0	-0.006	0.000	37.066	0.001	0.001	0.000	0.000	0.000	0.000
168	A	172	THR	0	-0.021	-0.045	34.797	0.002	0.002	0.000	0.000	0.000	0.000
169	A	173	GLY	0	0.057	0.038	34.444	0.001	0.001	0.000	0.000	0.000	0.000
170	A	174	LEU	0	-0.053	-0.010	28.388	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	175	THR	0	0.024	-0.010	29.880	-0.010	-0.010	0.000	0.000	0.000	0.000
172	A	176	ASP	-1	-0.893	-0.943	30.800	-0.081	-0.081	0.000	0.000	0.000	0.000
173	A	177	ARG	1	0.816	0.896	27.496	0.095	0.095	0.000	0.000	0.000	0.000
174	A	178	LEU	0	-0.016	-0.010	25.206	-0.010	-0.010	0.000	0.000	0.000	0.000
175	A	179	ALA	0	-0.013	0.012	25.975	-0.009	-0.009	0.000	0.000	0.000	0.000
176	A	180	ALA	0	0.012	0.003	27.115	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	181	LEU	0	-0.044	-0.017	21.716	0.005	0.005	0.000	0.000	0.000	0.000
178	A	182	GLY	0	0.001	0.010	21.855	-0.023	-0.023	0.000	0.000	0.000	0.000
179	A	183	TRP	0	-0.029	-0.009	19.878	-0.014	-0.014	0.000	0.000	0.000	0.000
180	A	184	GLN	0	-0.030	-0.018	25.295	0.011	0.011	0.000	0.000	0.000	0.000
181	A	185	VAL	0	0.011	0.002	28.762	-0.010	-0.010	0.000	0.000	0.000	0.000
182	A	186	ALA	0	-0.071	-0.049	30.830	0.008	0.008	0.000	0.000	0.000	0.000
183	A	187	ASP	-1	-0.862	-0.946	32.418	-0.110	-0.110	0.000	0.000	0.000	0.000
184	A	188	VAL	0	0.004	0.012	33.046	-0.009	-0.009	0.000	0.000	0.000	0.000
185	A	189	ARG	1	0.871	0.948	35.324	0.126	0.126	0.000	0.000	0.000	0.000
186	A	190	LEU	0	0.018	0.007	36.723	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	191	VAL	0	-0.024	-0.018	37.181	0.004	0.004	0.000	0.000	0.000	0.000
188	A	192	PRO	0	-0.009	0.015	38.755	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	212	THR	0	-0.021	-0.015	39.985	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	213	GLU	-1	-0.934	-0.978	36.253	-0.121	-0.121	0.000	0.000	0.000	0.000
191	A	214	THR	0	-0.017	-0.004	38.932	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	215	VAL	0	0.025	0.031	33.301	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	216	LEU	0	-0.002	-0.007	33.047	0.003	0.003	0.000	0.000	0.000	0.000
194	A	217	HIS	0	-0.008	-0.005	32.038	-0.015	-0.015	0.000	0.000	0.000	0.000
195	A	218	LEU	0	0.004	0.003	28.140	0.011	0.011	0.000	0.000	0.000	0.000
196	A	219	ARG	1	0.953	0.991	28.856	0.170	0.170	0.000	0.000	0.000	0.000
197	A	220	ALA	0	0.011	0.013	26.101	0.016	0.016	0.000	0.000	0.000	0.000
198	A	221	VAL	0	-0.020	-0.007	25.771	-0.014	-0.014	0.000	0.000	0.000	0.000
199	A	222	ALA	0	-0.001	0.012	21.252	0.013	0.013	0.000	0.000	0.000	0.000
200	A	223	VAL	0	-0.046	-0.030	23.252	0.007	0.007	0.000	0.000	0.000	0.000
201	A	224	ASP	-1	-0.879	-0.946	23.250	-0.129	-0.129	0.000	0.000	0.000	0.000
202	A	225	PRO	0	-0.061	-0.039	22.155	0.001	0.001	0.000	0.000	0.000	0.000
203	A	226	ARG	1	0.923	0.973	25.078	0.115	0.115	0.000	0.000	0.000	0.000
204	A	227	ASP	-1	-0.952	-0.970	28.778	-0.054	-0.054	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:THR)