FMO DATABASE

FMODB ID: 89Q6Y

Calculation Name: 3CAZ-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CAZ

Chain ID: B

ChEMBL ID:

UniProt ID: D0VWT4

Base Structure: X-ray

Registration Date: 2023-09-23

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	210
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2064832.212451
FMO2-HF: Nuclear repulsion	1978429.948487
FMO2-HF: Total energy	-86402.263964
FMO2-MP2: Total energy	-86656.040185

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:12:SER)

Summations of interaction energy for fragment #1(B:12:SER)

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.
-6.85	-3.158	-0.003	-1.968	-1.72	0.005

Interaction energy analysis for fragmet #1(B:12:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.002 / q_NPA : 0.000

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	14	ASN	0	0.035	0.019	3.806	-0.462	2.143	-0.024	-1.404	-1.177	0.008
4	B	15	MET	0	0.065	0.018	6.925	0.390	0.390	0.000	0.000	0.000	0.000
5	B	16	GLU	-1	-0.901	-0.958	8.282	-0.316	-0.316	0.000	0.000	0.000	0.000
6	B	17	VAL	0	-0.013	-0.002	10.329	0.076	0.076	0.000	0.000	0.000	0.000
7	B	18	GLU	-1	-0.924	-0.977	7.035	-1.112	-1.112	0.000	0.000	0.000	0.000
8	B	19	HIS	0	-0.023	0.007	11.040	0.189	0.189	0.000	0.000	0.000	0.000
9	B	20	TRP	0	0.044	0.014	13.680	0.086	0.086	0.000	0.000	0.000	0.000
10	B	21	MET	0	0.005	0.010	13.764	0.066	0.066	0.000	0.000	0.000	0.000
11	B	22	THR	0	-0.016	-0.018	13.433	0.068	0.068	0.000	0.000	0.000	0.000
12	B	23	SER	0	0.042	0.018	16.081	0.052	0.052	0.000	0.000	0.000	0.000
13	B	24	LEU	0	-0.039	-0.015	18.830	0.039	0.039	0.000	0.000	0.000	0.000
14	B	25	LYS	1	0.958	0.973	15.025	0.478	0.478	0.000	0.000	0.000	0.000
15	B	26	GLU	-1	-0.970	-0.981	19.486	-0.067	-0.067	0.000	0.000	0.000	0.000
16	B	27	VAL	0	-0.028	-0.020	21.967	0.024	0.024	0.000	0.000	0.000	0.000
17	B	28	GLU	-1	-0.875	-0.939	23.019	-0.261	-0.261	0.000	0.000	0.000	0.000
18	B	29	LYS	1	0.969	1.000	23.618	0.094	0.094	0.000	0.000	0.000	0.000
19	B	30	VAL	0	-0.041	-0.017	25.640	0.020	0.020	0.000	0.000	0.000	0.000
20	B	31	LEU	0	-0.001	-0.006	28.055	0.014	0.014	0.000	0.000	0.000	0.000
21	B	32	ASP	-1	-0.838	-0.923	26.908	-0.171	-0.171	0.000	0.000	0.000	0.000
22	B	33	SER	0	-0.081	-0.031	29.890	0.014	0.014	0.000	0.000	0.000	0.000
23	B	34	VAL	0	-0.044	-0.042	31.619	0.011	0.011	0.000	0.000	0.000	0.000
24	B	35	GLU	-1	-0.827	-0.896	33.318	-0.126	-0.126	0.000	0.000	0.000	0.000
25	B	36	PRO	0	0.048	0.031	34.033	0.005	0.005	0.000	0.000	0.000	0.000
26	B	37	LYS	1	0.899	0.942	34.372	0.061	0.061	0.000	0.000	0.000	0.000
27	B	38	LEU	0	-0.008	-0.006	36.561	0.005	0.005	0.000	0.000	0.000	0.000
28	B	39	THR	0	0.013	0.009	39.376	0.004	0.004	0.000	0.000	0.000	0.000
29	B	40	SER	0	-0.055	-0.012	41.230	0.005	0.005	0.000	0.000	0.000	0.000
30	B	41	SER	0	-0.004	-0.012	43.121	0.007	0.007	0.000	0.000	0.000	0.000
31	B	42	GLY	0	0.110	0.051	44.745	0.004	0.004	0.000	0.000	0.000	0.000
32	B	43	THR	0	-0.050	-0.035	46.482	0.001	0.001	0.000	0.000	0.000	0.000
33	B	44	LYS	1	0.898	0.942	43.995	0.043	0.043	0.000	0.000	0.000	0.000
34	B	45	TRP	0	0.084	0.029	48.819	0.003	0.003	0.000	0.000	0.000	0.000
35	B	46	ARG	1	0.967	1.016	51.619	0.041	0.041	0.000	0.000	0.000	0.000
36	B	47	VAL	0	-0.065	-0.041	50.810	0.001	0.001	0.000	0.000	0.000	0.000
37	B	48	VAL	0	0.038	0.030	53.100	0.002	0.002	0.000	0.000	0.000	0.000
38	B	49	ALA	0	0.046	0.020	55.658	0.002	0.002	0.000	0.000	0.000	0.000
39	B	50	GLN	0	-0.063	-0.045	57.112	-0.001	-0.001	0.000	0.000	0.000	0.000
40	B	51	HIS	0	0.016	0.016	57.414	0.000	0.000	0.000	0.000	0.000	0.000
41	B	52	ILE	0	0.015	0.005	59.342	0.001	0.001	0.000	0.000	0.000	0.000
42	B	53	LYS	1	0.881	0.937	60.453	0.032	0.032	0.000	0.000	0.000	0.000
43	B	54	ASP	-1	-0.881	-0.935	61.157	-0.023	-0.023	0.000	0.000	0.000	0.000
44	B	55	ILE	0	0.020	0.016	62.263	0.001	0.001	0.000	0.000	0.000	0.000
45	B	56	CYS	0	-0.017	-0.003	65.576	0.001	0.001	0.000	0.000	0.000	0.000
46	B	57	SER	0	-0.096	-0.045	66.858	0.001	0.001	0.000	0.000	0.000	0.000
47	B	58	ASP	-1	-0.858	-0.924	67.693	-0.016	-0.016	0.000	0.000	0.000	0.000
48	B	59	LEU	0	-0.087	-0.051	69.598	0.001	0.001	0.000	0.000	0.000	0.000
49	B	60	ASN	0	-0.040	-0.031	71.673	0.001	0.001	0.000	0.000	0.000	0.000
50	B	61	GLN	0	0.009	0.026	71.966	-0.001	-0.001	0.000	0.000	0.000	0.000
51	B	62	ILE	0	-0.045	-0.024	74.753	0.000	0.000	0.000	0.000	0.000	0.000
52	B	63	PHE	0	-0.043	-0.001	77.019	0.001	0.001	0.000	0.000	0.000	0.000
53	B	64	ASN	0	0.053	0.002	78.984	-0.001	-0.001	0.000	0.000	0.000	0.000
54	B	65	LYS	1	0.873	0.926	81.542	0.010	0.010	0.000	0.000	0.000	0.000
55	B	66	GLU	-1	-0.869	-0.936	82.098	-0.015	-0.015	0.000	0.000	0.000	0.000
56	B	67	ASP	-1	-0.912	-0.954	82.525	-0.009	-0.009	0.000	0.000	0.000	0.000
57	B	68	PRO	0	0.038	0.021	82.605	-0.001	-0.001	0.000	0.000	0.000	0.000
58	B	69	ARG	1	0.959	0.974	79.372	0.008	0.008	0.000	0.000	0.000	0.000
59	B	70	TYR	0	-0.080	-0.027	76.999	0.000	0.000	0.000	0.000	0.000	0.000
60	B	71	GLU	-1	-0.884	-0.943	77.409	-0.015	-0.015	0.000	0.000	0.000	0.000
61	B	72	VAL	0	0.002	0.014	73.725	-0.001	-0.001	0.000	0.000	0.000	0.000
62	B	73	VAL	0	0.012	0.007	72.589	-0.001	-0.001	0.000	0.000	0.000	0.000
63	B	74	GLN	0	-0.001	0.013	72.358	-0.001	-0.001	0.000	0.000	0.000	0.000
64	B	75	ALA	0	-0.010	-0.022	72.640	-0.001	-0.001	0.000	0.000	0.000	0.000
65	B	76	GLY	0	0.066	0.014	69.769	-0.001	-0.001	0.000	0.000	0.000	0.000
66	B	77	ALA	0	-0.004	-0.025	68.219	-0.001	-0.001	0.000	0.000	0.000	0.000
67	B	78	SER	0	-0.071	-0.025	68.159	-0.002	-0.002	0.000	0.000	0.000	0.000
68	B	79	ALA	0	0.082	0.031	66.948	-0.002	-0.002	0.000	0.000	0.000	0.000
69	B	80	ALA	0	0.001	0.000	64.159	-0.001	-0.001	0.000	0.000	0.000	0.000
70	B	81	HIS	0	-0.042	-0.025	63.343	-0.002	-0.002	0.000	0.000	0.000	0.000
71	B	82	ASP	-1	-0.885	-0.946	63.713	-0.031	-0.031	0.000	0.000	0.000	0.000
72	B	83	PHE	0	-0.013	-0.008	56.169	-0.002	-0.002	0.000	0.000	0.000	0.000
73	B	84	ASP	-1	-0.883	-0.955	58.929	-0.037	-0.037	0.000	0.000	0.000	0.000
74	B	85	VAL	0	-0.011	0.001	58.947	-0.003	-0.003	0.000	0.000	0.000	0.000
75	B	86	ARG	1	0.892	0.959	59.252	0.029	0.029	0.000	0.000	0.000	0.000
76	B	87	TYR	0	-0.004	-0.005	51.537	-0.002	-0.002	0.000	0.000	0.000	0.000
77	B	88	LEU	0	-0.019	-0.021	54.763	-0.003	-0.003	0.000	0.000	0.000	0.000
78	B	89	ASP	-1	-0.926	-0.954	55.107	-0.051	-0.051	0.000	0.000	0.000	0.000
79	B	90	ILE	0	-0.032	-0.009	52.951	-0.003	-0.003	0.000	0.000	0.000	0.000
80	B	91	HIS	0	-0.046	-0.020	48.178	-0.001	-0.001	0.000	0.000	0.000	0.000
81	B	92	LYS	1	0.879	0.931	50.391	0.049	0.049	0.000	0.000	0.000	0.000
82	B	93	HIS	0	-0.030	-0.006	52.187	-0.004	-0.004	0.000	0.000	0.000	0.000
83	B	94	GLY	0	0.023	0.037	50.048	-0.001	-0.001	0.000	0.000	0.000	0.000
84	B	95	ARG	1	0.934	0.953	47.347	0.069	0.069	0.000	0.000	0.000	0.000
85	B	96	GLU	-1	-0.941	-0.992	44.881	-0.070	-0.070	0.000	0.000	0.000	0.000
86	B	97	ILE	0	0.068	0.038	41.710	-0.005	-0.005	0.000	0.000	0.000	0.000
87	B	98	ALA	0	0.046	0.032	41.496	-0.006	-0.006	0.000	0.000	0.000	0.000
88	B	99	ARG	1	0.936	0.967	41.547	0.078	0.078	0.000	0.000	0.000	0.000
89	B	100	LEU	0	0.030	0.034	36.805	-0.008	-0.008	0.000	0.000	0.000	0.000
90	B	101	LEU	0	-0.001	-0.011	37.042	-0.008	-0.008	0.000	0.000	0.000	0.000
91	B	102	GLU	-1	-0.900	-0.934	36.315	-0.137	-0.137	0.000	0.000	0.000	0.000
92	B	103	LYS	1	0.792	0.893	35.663	0.105	0.105	0.000	0.000	0.000	0.000
93	B	104	ILE	0	-0.007	-0.001	31.806	-0.012	-0.012	0.000	0.000	0.000	0.000
94	B	105	GLN	0	-0.001	-0.007	31.601	-0.015	-0.015	0.000	0.000	0.000	0.000
95	B	106	LYS	1	0.933	0.962	31.587	0.142	0.142	0.000	0.000	0.000	0.000
96	B	107	TYR	0	-0.008	-0.011	26.196	-0.009	-0.009	0.000	0.000	0.000	0.000
97	B	108	ARG	1	0.853	0.911	27.094	0.160	0.160	0.000	0.000	0.000	0.000
98	B	109	GLN	0	0.002	-0.002	26.399	-0.009	-0.009	0.000	0.000	0.000	0.000
99	B	110	GLU	-1	-0.836	-0.920	26.471	-0.280	-0.280	0.000	0.000	0.000	0.000
100	B	111	ILE	0	0.004	-0.006	22.203	-0.030	-0.030	0.000	0.000	0.000	0.000
101	B	112	GLU	-1	-0.911	-0.960	21.756	-0.398	-0.398	0.000	0.000	0.000	0.000
102	B	113	GLU	-1	-0.989	-0.997	21.698	-0.395	-0.395	0.000	0.000	0.000	0.000
103	B	114	ILE	0	0.041	0.019	18.752	-0.056	-0.056	0.000	0.000	0.000	0.000
104	B	115	LYS	1	0.873	0.944	17.522	0.281	0.281	0.000	0.000	0.000	0.000
105	B	116	LYS	1	0.866	0.923	16.680	0.325	0.325	0.000	0.000	0.000	0.000
106	B	117	GLU	-1	-0.891	-0.935	17.598	-0.646	-0.646	0.000	0.000	0.000	0.000
107	B	118	TYR	0	0.007	0.015	10.193	-0.154	-0.154	0.000	0.000	0.000	0.000
108	B	119	LYS	1	0.925	0.938	12.664	0.493	0.493	0.000	0.000	0.000	0.000
109	B	120	GLU	-1	-0.904	-0.947	13.069	-0.998	-0.998	0.000	0.000	0.000	0.000
110	B	121	THR	0	0.020	0.012	10.461	-0.038	-0.038	0.000	0.000	0.000	0.000
111	B	122	ASP	-1	-0.838	-0.909	7.023	-3.865	-3.865	0.000	0.000	0.000	0.000
112	B	123	LYS	1	0.910	0.967	9.418	0.790	0.790	0.000	0.000	0.000	0.000
113	B	124	TYR	0	-0.030	-0.022	11.700	0.057	0.057	0.000	0.000	0.000	0.000
114	B	125	ARG	1	0.811	0.891	3.374	7.047	7.391	0.005	-0.116	-0.233	0.000
115	B	126	GLU	-1	-0.859	-0.936	6.968	-2.862	-2.862	0.000	0.000	0.000	0.000
116	B	127	ARG	1	0.809	0.917	9.029	1.623	1.623	0.000	0.000	0.000	0.000
117	B	128	TYR	0	0.016	0.000	5.251	0.546	0.546	0.000	0.000	0.000	0.000
118	B	129	ASP	-1	-0.778	-0.888	3.373	-9.598	-8.855	0.016	-0.448	-0.310	-0.003
119	B	130	HIS	0	-0.082	-0.025	6.822	0.786	0.786	0.000	0.000	0.000	0.000
120	B	131	TYR	0	-0.022	-0.048	10.349	0.283	0.283	0.000	0.000	0.000	0.000
121	B	132	LYS	1	1.026	1.032	6.110	-0.042	-0.042	0.000	0.000	0.000	0.000
122	B	133	VAL	0	0.056	0.043	8.661	0.297	0.297	0.000	0.000	0.000	0.000
123	B	134	LYS	1	0.867	0.926	11.191	0.596	0.596	0.000	0.000	0.000	0.000
124	B	135	LEU	0	0.031	0.007	13.697	0.079	0.079	0.000	0.000	0.000	0.000
125	B	136	ASP	-1	-0.830	-0.882	11.228	0.277	0.277	0.000	0.000	0.000	0.000
126	B	137	ASN	0	-0.119	-0.081	14.468	0.106	0.106	0.000	0.000	0.000	0.000
127	B	138	LEU	0	-0.123	-0.074	17.092	0.020	0.020	0.000	0.000	0.000	0.000
128	B	139	GLU	-1	-0.871	-0.921	16.872	-0.014	-0.014	0.000	0.000	0.000	0.000
129	B	140	LYS	1	0.943	0.991	18.006	-0.161	-0.161	0.000	0.000	0.000	0.000
130	B	141	LYS	1	0.830	0.924	19.272	0.025	0.025	0.000	0.000	0.000	0.000
131	B	142	ASN	0	0.035	0.003	23.131	-0.043	-0.043	0.000	0.000	0.000	0.000
132	B	143	LYS	1	0.918	0.958	24.644	0.015	0.015	0.000	0.000	0.000	0.000
133	B	144	ASP	-1	-0.852	-0.938	25.450	-0.126	-0.126	0.000	0.000	0.000	0.000
134	B	145	GLN	0	0.066	0.017	24.675	-0.022	-0.022	0.000	0.000	0.000	0.000
135	B	146	GLU	-1	-0.778	-0.895	25.181	-0.109	-0.109	0.000	0.000	0.000	0.000
136	B	147	ARG	1	0.822	0.931	21.167	0.183	0.183	0.000	0.000	0.000	0.000
137	B	148	ILE	0	-0.051	-0.050	20.396	-0.048	-0.048	0.000	0.000	0.000	0.000
138	B	149	GLU	-1	-0.835	-0.898	20.323	-0.155	-0.155	0.000	0.000	0.000	0.000
139	B	150	ARG	1	0.877	0.943	21.877	0.181	0.181	0.000	0.000	0.000	0.000
140	B	151	ASN	0	-0.111	-0.068	16.938	-0.092	-0.092	0.000	0.000	0.000	0.000
141	B	152	GLN	0	0.116	0.063	16.682	-0.081	-0.081	0.000	0.000	0.000	0.000
142	B	153	GLN	0	-0.025	0.002	17.508	0.002	0.002	0.000	0.000	0.000	0.000
143	B	154	LYS	1	0.957	0.975	16.484	0.398	0.398	0.000	0.000	0.000	0.000
144	B	155	PHE	0	-0.022	-0.002	9.091	-0.118	-0.118	0.000	0.000	0.000	0.000
145	B	156	LYS	1	0.981	0.978	13.234	0.216	0.216	0.000	0.000	0.000	0.000
146	B	157	ASP	-1	-0.916	-0.950	15.550	-0.537	-0.537	0.000	0.000	0.000	0.000
147	B	158	ALA	0	-0.068	-0.039	11.798	-0.050	-0.050	0.000	0.000	0.000	0.000
148	B	159	GLU	-1	-0.896	-0.961	11.057	-0.842	-0.842	0.000	0.000	0.000	0.000
149	B	160	ALA	0	-0.018	0.009	12.016	-0.007	-0.007	0.000	0.000	0.000	0.000
150	B	161	ALA	0	-0.008	-0.005	15.366	0.024	0.024	0.000	0.000	0.000	0.000
151	B	162	TYR	0	0.013	-0.006	7.695	-0.197	-0.197	0.000	0.000	0.000	0.000
152	B	163	SER	0	0.010	-0.004	12.499	-0.024	-0.024	0.000	0.000	0.000	0.000
153	B	164	SER	0	0.006	0.018	13.279	0.104	0.104	0.000	0.000	0.000	0.000
154	B	165	VAL	0	0.004	-0.005	14.010	0.043	0.043	0.000	0.000	0.000	0.000
155	B	166	CYS	0	-0.070	-0.020	11.590	-0.103	-0.103	0.000	0.000	0.000	0.000
156	B	167	ALA	0	0.025	0.018	14.296	0.099	0.099	0.000	0.000	0.000	0.000
157	B	168	ASP	-1	-0.923	-0.960	16.787	-0.493	-0.493	0.000	0.000	0.000	0.000
158	B	169	LEU	0	-0.005	-0.008	14.698	0.070	0.070	0.000	0.000	0.000	0.000
159	B	170	ILE	0	0.004	-0.008	13.388	0.044	0.044	0.000	0.000	0.000	0.000
160	B	171	GLN	0	0.008	0.022	17.587	0.105	0.105	0.000	0.000	0.000	0.000
161	B	172	LYS	1	0.973	0.970	20.810	0.530	0.530	0.000	0.000	0.000	0.000
162	B	173	MET	0	-0.056	-0.021	14.755	0.032	0.032	0.000	0.000	0.000	0.000
163	B	174	GLU	-1	-0.863	-0.915	20.412	-0.209	-0.209	0.000	0.000	0.000	0.000
164	B	175	THR	0	-0.070	-0.050	22.147	0.049	0.049	0.000	0.000	0.000	0.000
165	B	176	VAL	0	0.070	0.047	23.316	0.030	0.030	0.000	0.000	0.000	0.000
166	B	177	TRP	0	0.036	0.019	22.315	0.030	0.030	0.000	0.000	0.000	0.000
167	B	178	LYS	1	0.842	0.922	24.351	0.258	0.258	0.000	0.000	0.000	0.000
168	B	179	LYS	1	0.875	0.950	27.456	0.251	0.251	0.000	0.000	0.000	0.000
169	B	180	HIS	1	0.869	0.929	26.385	0.167	0.167	0.000	0.000	0.000	0.000
170	B	181	VAL	0	0.011	0.018	29.229	0.015	0.015	0.000	0.000	0.000	0.000
171	B	182	SER	0	0.003	0.003	31.560	0.013	0.013	0.000	0.000	0.000	0.000
172	B	183	ILE	0	0.057	0.018	31.347	0.008	0.008	0.000	0.000	0.000	0.000
173	B	184	PHE	0	-0.024	-0.017	28.620	0.006	0.006	0.000	0.000	0.000	0.000
174	B	185	ALA	0	0.012	0.014	34.044	0.009	0.009	0.000	0.000	0.000	0.000
175	B	186	GLU	-1	-0.866	-0.924	37.110	-0.099	-0.099	0.000	0.000	0.000	0.000
176	B	187	ALA	0	0.025	0.001	36.404	0.006	0.006	0.000	0.000	0.000	0.000
177	B	188	ALA	0	-0.008	0.006	38.097	0.006	0.006	0.000	0.000	0.000	0.000
178	B	189	SER	0	-0.004	-0.021	39.921	0.006	0.006	0.000	0.000	0.000	0.000
179	B	190	ALA	0	-0.019	-0.016	41.530	0.004	0.004	0.000	0.000	0.000	0.000
180	B	191	VAL	0	0.015	0.003	40.480	0.003	0.003	0.000	0.000	0.000	0.000
181	B	192	TRP	0	0.039	0.022	43.088	0.003	0.003	0.000	0.000	0.000	0.000
182	B	193	SER	0	-0.035	-0.001	45.949	0.004	0.004	0.000	0.000	0.000	0.000
183	B	194	THR	0	0.024	0.013	46.381	0.002	0.002	0.000	0.000	0.000	0.000
184	B	195	GLN	0	-0.016	-0.016	46.208	0.005	0.005	0.000	0.000	0.000	0.000
185	B	196	LEU	0	0.000	-0.007	49.016	0.003	0.003	0.000	0.000	0.000	0.000
186	B	197	GLN	0	-0.067	-0.038	50.080	0.003	0.003	0.000	0.000	0.000	0.000
187	B	198	TYR	0	0.014	0.006	49.177	0.000	0.000	0.000	0.000	0.000	0.000
188	B	199	ALA	0	0.019	0.013	53.499	0.002	0.002	0.000	0.000	0.000	0.000
189	B	200	LYS	1	0.956	0.973	54.533	0.039	0.039	0.000	0.000	0.000	0.000
190	B	201	ALA	0	-0.004	0.003	56.750	0.001	0.001	0.000	0.000	0.000	0.000
191	B	202	LEU	0	-0.010	-0.012	57.739	0.001	0.001	0.000	0.000	0.000	0.000
192	B	203	GLU	-1	-0.933	-0.967	59.403	-0.021	-0.021	0.000	0.000	0.000	0.000
193	B	204	ALA	0	-0.057	-0.026	61.359	0.001	0.001	0.000	0.000	0.000	0.000
194	B	205	ALA	0	-0.048	-0.037	62.536	0.000	0.000	0.000	0.000	0.000	0.000
195	B	206	ALA	0	0.041	0.033	64.160	0.001	0.001	0.000	0.000	0.000	0.000
196	B	207	ASN	0	-0.023	-0.016	65.884	0.002	0.002	0.000	0.000	0.000	0.000
197	B	208	PRO	0	-0.040	-0.018	68.441	0.001	0.001	0.000	0.000	0.000	0.000
198	B	209	ILE	0	0.000	0.008	67.754	0.001	0.001	0.000	0.000	0.000	0.000
199	B	210	VAL	0	0.008	0.011	67.764	0.001	0.001	0.000	0.000	0.000	0.000
200	B	211	PRO	0	-0.016	-0.004	70.345	0.001	0.001	0.000	0.000	0.000	0.000
201	B	212	TYR	0	-0.058	-0.042	73.193	0.001	0.001	0.000	0.000	0.000	0.000
202	B	213	LEU	0	-0.001	0.016	67.555	0.001	0.001	0.000	0.000	0.000	0.000
203	B	214	GLN	0	0.030	0.019	71.606	0.000	0.000	0.000	0.000	0.000	0.000
204	B	215	GLN	0	-0.129	-0.056	73.324	0.001	0.001	0.000	0.000	0.000	0.000
205	B	216	GLU	-1	-0.833	-0.913	71.804	-0.008	-0.008	0.000	0.000	0.000	0.000
206	B	217	GLU	-1	-0.965	-0.996	68.769	-0.009	-0.009	0.000	0.000	0.000	0.000
207	B	218	GLN	0	-0.127	-0.067	71.197	0.001	0.001	0.000	0.000	0.000	0.000
208	B	219	GLU	-1	-0.982	-0.968	74.251	-0.003	-0.003	0.000	0.000	0.000	0.000
209	B	220	GLU	-1	-0.978	-0.985	72.053	0.003	0.003	0.000	0.000	0.000	0.000
210	B	221	GLU	-1	-1.041	-1.021	74.919	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:12:SER)