FMO DATABASE

FMODB ID: NNL7Q

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2066367.555176
FMO2-HF: Nuclear repulsion	1979963.330489
FMO2-HF: Total energy	-86404.224687
FMO2-MP2: Total energy	-86658.02368

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.
-3.207	-0.795	-0.012	-1.15	-1.25	0.002

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 : -0.032 / q_NPA : -0.027

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	0.004	-0.004	3.806	-0.583	0.953	-0.021	-0.733	-0.782	0.004
4	B	15	MET	0	0.077	0.024	6.880	0.487	0.487	0.000	0.000	0.000	0.000
5	B	16	GLU	-1	-0.869	-0.944	8.305	-0.072	-0.072	0.000	0.000	0.000	0.000
6	B	17	VAL	0	-0.017	-0.003	10.311	0.047	0.047	0.000	0.000	0.000	0.000
7	B	18	GLU	-1	-0.911	-0.976	6.629	0.555	0.555	0.000	0.000	0.000	0.000
8	B	19	HIS	0	-0.006	0.023	11.069	0.102	0.102	0.000	0.000	0.000	0.000
9	B	20	TRP	0	0.030	0.013	13.706	0.059	0.059	0.000	0.000	0.000	0.000
10	B	21	MET	0	0.017	0.015	13.820	0.041	0.041	0.000	0.000	0.000	0.000
11	B	22	THR	0	-0.032	-0.033	13.497	0.047	0.047	0.000	0.000	0.000	0.000
12	B	23	SER	0	0.027	0.008	16.107	0.001	0.001	0.000	0.000	0.000	0.000
13	B	24	LEU	0	-0.043	-0.019	18.862	-0.002	-0.002	0.000	0.000	0.000	0.000
14	B	25	LYS	1	0.952	0.968	14.386	-0.224	-0.224	0.000	0.000	0.000	0.000
15	B	26	GLU	-1	-0.958	-0.975	19.631	0.195	0.195	0.000	0.000	0.000	0.000
16	B	27	VAL	0	-0.036	-0.024	21.991	-0.005	-0.005	0.000	0.000	0.000	0.000
17	B	28	GLU	-1	-0.799	-0.877	22.690	0.059	0.059	0.000	0.000	0.000	0.000
18	B	29	LYS	1	0.978	1.003	23.360	-0.182	-0.182	0.000	0.000	0.000	0.000
19	B	30	VAL	0	-0.039	-0.017	25.663	-0.002	-0.002	0.000	0.000	0.000	0.000
20	B	31	LEU	0	0.000	-0.002	27.724	-0.004	-0.004	0.000	0.000	0.000	0.000
21	B	32	ASP	-1	-0.830	-0.921	27.278	0.058	0.058	0.000	0.000	0.000	0.000
22	B	33	SER	0	-0.065	-0.014	29.914	0.000	0.000	0.000	0.000	0.000	0.000
23	B	34	VAL	0	-0.014	-0.030	31.641	-0.002	-0.002	0.000	0.000	0.000	0.000
24	B	35	GLU	-1	-0.746	-0.827	33.420	0.024	0.024	0.000	0.000	0.000	0.000
25	B	36	PRO	0	0.027	0.008	34.052	-0.004	-0.004	0.000	0.000	0.000	0.000
26	B	37	LYS	1	0.850	0.918	33.906	-0.077	-0.077	0.000	0.000	0.000	0.000
27	B	38	LEU	0	0.014	0.003	36.667	-0.003	-0.003	0.000	0.000	0.000	0.000
28	B	39	THR	0	-0.011	0.002	39.002	-0.004	-0.004	0.000	0.000	0.000	0.000
29	B	40	SER	0	-0.034	0.000	41.556	-0.001	-0.001	0.000	0.000	0.000	0.000
30	B	41	SER	0	-0.006	-0.021	43.178	0.000	0.000	0.000	0.000	0.000	0.000
31	B	42	GLY	0	0.093	0.046	44.769	0.000	0.000	0.000	0.000	0.000	0.000
32	B	43	THR	0	-0.040	-0.035	46.596	0.000	0.000	0.000	0.000	0.000	0.000
33	B	44	LYS	1	0.860	0.924	43.815	-0.043	-0.043	0.000	0.000	0.000	0.000
34	B	45	TRP	0	0.083	0.026	48.841	0.000	0.000	0.000	0.000	0.000	0.000
35	B	46	ARG	1	0.967	1.017	51.647	-0.028	-0.028	0.000	0.000	0.000	0.000
36	B	47	VAL	0	-0.057	-0.037	50.979	-0.001	-0.001	0.000	0.000	0.000	0.000
37	B	48	VAL	0	0.034	0.027	53.095	0.000	0.000	0.000	0.000	0.000	0.000
38	B	49	ALA	0	0.039	0.019	55.679	-0.001	-0.001	0.000	0.000	0.000	0.000
39	B	50	GLN	0	-0.068	-0.045	57.071	-0.002	-0.002	0.000	0.000	0.000	0.000
40	B	51	HIS	0	0.020	0.015	57.464	0.000	0.000	0.000	0.000	0.000	0.000
41	B	52	ILE	0	0.007	-0.002	59.362	0.000	0.000	0.000	0.000	0.000	0.000
42	B	53	LYS	1	0.802	0.884	60.149	-0.020	-0.020	0.000	0.000	0.000	0.000
43	B	54	ASP	-1	-0.854	-0.910	61.141	0.023	0.023	0.000	0.000	0.000	0.000
44	B	55	ILE	0	0.017	0.013	62.289	0.000	0.000	0.000	0.000	0.000	0.000
45	B	56	CYS	0	-0.010	0.000	65.595	-0.001	-0.001	0.000	0.000	0.000	0.000
46	B	57	SER	0	-0.027	-0.020	67.323	-0.001	-0.001	0.000	0.000	0.000	0.000
47	B	58	ASP	-1	-0.912	-0.955	67.816	0.022	0.022	0.000	0.000	0.000	0.000
48	B	59	LEU	0	-0.067	-0.034	69.753	0.000	0.000	0.000	0.000	0.000	0.000
49	B	60	ASN	0	-0.033	-0.027	71.693	-0.001	-0.001	0.000	0.000	0.000	0.000
50	B	61	GLN	0	0.002	0.024	70.587	-0.001	-0.001	0.000	0.000	0.000	0.000
51	B	62	ILE	0	-0.041	-0.025	74.773	-0.001	-0.001	0.000	0.000	0.000	0.000
52	B	63	PHE	0	-0.035	-0.003	76.817	0.000	0.000	0.000	0.000	0.000	0.000
53	B	64	ASN	0	0.044	0.001	79.004	-0.001	-0.001	0.000	0.000	0.000	0.000
54	B	65	LYS	1	0.885	0.934	81.562	-0.014	-0.014	0.000	0.000	0.000	0.000
55	B	66	GLU	-1	-0.869	-0.934	82.228	0.012	0.012	0.000	0.000	0.000	0.000
56	B	67	ASP	-1	-0.863	-0.916	82.580	0.014	0.014	0.000	0.000	0.000	0.000
57	B	68	PRO	0	0.042	0.017	82.626	0.000	0.000	0.000	0.000	0.000	0.000
58	B	69	ARG	1	0.908	0.943	79.362	-0.015	-0.015	0.000	0.000	0.000	0.000
59	B	70	TYR	0	-0.091	-0.042	76.663	0.000	0.000	0.000	0.000	0.000	0.000
60	B	71	GLU	-1	-0.862	-0.923	77.430	0.013	0.013	0.000	0.000	0.000	0.000
61	B	72	VAL	0	0.005	0.013	73.703	0.000	0.000	0.000	0.000	0.000	0.000
62	B	73	VAL	0	0.005	0.004	72.621	0.000	0.000	0.000	0.000	0.000	0.000
63	B	74	GLN	0	-0.018	0.007	72.380	0.000	0.000	0.000	0.000	0.000	0.000
64	B	75	ALA	0	0.015	-0.004	72.662	0.000	0.000	0.000	0.000	0.000	0.000
65	B	76	GLY	0	0.047	0.018	69.742	0.000	0.000	0.000	0.000	0.000	0.000
66	B	77	ALA	0	-0.007	-0.021	68.241	0.000	0.000	0.000	0.000	0.000	0.000
67	B	78	SER	0	-0.022	-0.008	68.182	0.000	0.000	0.000	0.000	0.000	0.000
68	B	79	ALA	0	0.015	0.003	66.976	0.000	0.000	0.000	0.000	0.000	0.000
69	B	80	ALA	0	0.001	0.003	64.181	0.001	0.001	0.000	0.000	0.000	0.000
70	B	81	HIS	0	-0.032	-0.018	63.366	0.001	0.001	0.000	0.000	0.000	0.000
71	B	82	ASP	-1	-0.848	-0.916	63.738	0.013	0.013	0.000	0.000	0.000	0.000
72	B	83	PHE	0	-0.001	0.001	56.201	0.000	0.000	0.000	0.000	0.000	0.000
73	B	84	ASP	-1	-0.849	-0.931	59.238	0.019	0.019	0.000	0.000	0.000	0.000
74	B	85	VAL	0	-0.008	-0.002	58.972	0.000	0.000	0.000	0.000	0.000	0.000
75	B	86	ARG	1	0.852	0.916	59.278	-0.014	-0.014	0.000	0.000	0.000	0.000
76	B	87	TYR	0	-0.021	-0.011	51.348	0.000	0.000	0.000	0.000	0.000	0.000
77	B	88	LEU	0	-0.003	-0.016	54.789	0.000	0.000	0.000	0.000	0.000	0.000
78	B	89	ASP	-1	-0.870	-0.911	55.133	0.008	0.008	0.000	0.000	0.000	0.000
79	B	90	ILE	0	-0.044	-0.012	53.144	-0.001	-0.001	0.000	0.000	0.000	0.000
80	B	91	HIS	0	-0.043	-0.019	48.516	0.002	0.002	0.000	0.000	0.000	0.000
81	B	92	LYS	1	0.894	0.940	50.417	-0.011	-0.011	0.000	0.000	0.000	0.000
82	B	93	HIS	0	-0.069	-0.042	52.214	-0.002	-0.002	0.000	0.000	0.000	0.000
83	B	94	GLY	0	0.015	0.031	50.078	-0.001	-0.001	0.000	0.000	0.000	0.000
84	B	95	ARG	1	0.934	0.958	47.464	0.001	0.001	0.000	0.000	0.000	0.000
85	B	96	GLU	-1	-0.845	-0.933	44.880	0.008	0.008	0.000	0.000	0.000	0.000
86	B	97	ILE	0	0.051	0.033	41.595	0.000	0.000	0.000	0.000	0.000	0.000
87	B	98	ALA	0	0.055	0.035	41.524	0.000	0.000	0.000	0.000	0.000	0.000
88	B	99	ARG	1	0.860	0.918	41.576	-0.003	-0.003	0.000	0.000	0.000	0.000
89	B	100	LEU	0	0.023	0.026	36.748	-0.002	-0.002	0.000	0.000	0.000	0.000
90	B	101	LEU	0	0.016	-0.004	37.071	0.000	0.000	0.000	0.000	0.000	0.000
91	B	102	GLU	-1	-0.807	-0.885	36.343	-0.011	-0.011	0.000	0.000	0.000	0.000
92	B	103	LYS	1	0.750	0.854	35.715	0.001	0.001	0.000	0.000	0.000	0.000
93	B	104	ILE	0	-0.013	-0.005	31.828	-0.003	-0.003	0.000	0.000	0.000	0.000
94	B	105	GLN	0	-0.029	-0.024	31.630	-0.005	-0.005	0.000	0.000	0.000	0.000
95	B	106	LYS	1	0.833	0.903	31.687	0.015	0.015	0.000	0.000	0.000	0.000
96	B	107	TYR	0	-0.026	-0.036	26.289	0.001	0.001	0.000	0.000	0.000	0.000
97	B	108	ARG	1	0.823	0.883	26.960	-0.034	-0.034	0.000	0.000	0.000	0.000
98	B	109	GLN	0	-0.038	-0.012	26.453	0.002	0.002	0.000	0.000	0.000	0.000
99	B	110	GLU	-1	-0.765	-0.862	26.722	-0.058	-0.058	0.000	0.000	0.000	0.000
100	B	111	ILE	0	0.000	-0.011	21.618	-0.014	-0.014	0.000	0.000	0.000	0.000
101	B	112	GLU	-1	-0.847	-0.917	21.842	0.012	0.012	0.000	0.000	0.000	0.000
102	B	113	GLU	-1	-0.950	-0.976	22.191	-0.085	-0.085	0.000	0.000	0.000	0.000
103	B	114	ILE	0	0.044	0.018	18.911	-0.023	-0.023	0.000	0.000	0.000	0.000
104	B	115	LYS	1	0.781	0.859	17.808	-0.070	-0.070	0.000	0.000	0.000	0.000
105	B	116	LYS	1	0.790	0.886	17.278	0.032	0.032	0.000	0.000	0.000	0.000
106	B	117	GLU	-1	-0.786	-0.870	18.195	-0.253	-0.253	0.000	0.000	0.000	0.000
107	B	118	TYR	0	0.007	0.010	9.693	-0.029	-0.029	0.000	0.000	0.000	0.000
108	B	119	LYS	1	0.931	0.949	13.264	-0.052	-0.052	0.000	0.000	0.000	0.000
109	B	120	GLU	-1	-0.807	-0.873	13.588	-0.354	-0.354	0.000	0.000	0.000	0.000
110	B	121	THR	0	0.001	-0.003	10.557	-0.082	-0.082	0.000	0.000	0.000	0.000
111	B	122	ASP	-1	-0.828	-0.906	7.527	-0.811	-0.811	0.000	0.000	0.000	0.000
112	B	123	LYS	1	0.820	0.898	9.404	0.164	0.164	0.000	0.000	0.000	0.000
113	B	124	TYR	0	-0.030	-0.024	11.587	-0.077	-0.077	0.000	0.000	0.000	0.000
114	B	125	ARG	1	0.767	0.858	3.471	3.012	3.249	0.001	-0.058	-0.180	0.000
115	B	126	GLU	-1	-0.821	-0.905	6.883	-1.642	-1.642	0.000	0.000	0.000	0.000
116	B	127	ARG	1	0.818	0.918	8.930	1.010	1.010	0.000	0.000	0.000	0.000
117	B	128	TYR	0	0.040	0.017	4.811	0.313	0.313	0.000	0.000	0.000	0.000
118	B	129	ASP	-1	-0.771	-0.875	3.509	-8.523	-7.884	0.008	-0.359	-0.288	-0.002
119	B	130	HIS	0	-0.032	0.003	6.819	0.562	0.562	0.000	0.000	0.000	0.000
120	B	131	TYR	0	-0.010	-0.039	10.337	0.177	0.177	0.000	0.000	0.000	0.000
121	B	132	LYS	1	0.981	1.010	5.529	2.062	2.062	0.000	0.000	0.000	0.000
122	B	133	VAL	0	0.045	0.032	8.703	0.255	0.255	0.000	0.000	0.000	0.000
123	B	134	LYS	1	0.852	0.914	11.261	0.828	0.828	0.000	0.000	0.000	0.000
124	B	135	LEU	0	0.034	0.014	13.396	0.104	0.104	0.000	0.000	0.000	0.000
125	B	136	ASP	-1	-0.825	-0.875	12.301	-0.437	-0.437	0.000	0.000	0.000	0.000
126	B	137	ASN	0	-0.064	-0.062	14.235	0.207	0.207	0.000	0.000	0.000	0.000
127	B	138	LEU	0	-0.095	-0.060	16.864	0.068	0.068	0.000	0.000	0.000	0.000
128	B	139	GLU	-1	-0.842	-0.905	17.472	-0.367	-0.367	0.000	0.000	0.000	0.000
129	B	140	LYS	1	0.834	0.930	15.323	0.405	0.405	0.000	0.000	0.000	0.000
130	B	141	LYS	1	0.838	0.930	18.634	0.364	0.364	0.000	0.000	0.000	0.000
131	B	142	ASN	0	0.020	-0.003	22.844	-0.020	-0.020	0.000	0.000	0.000	0.000
132	B	143	LYS	1	0.932	0.966	24.586	0.197	0.197	0.000	0.000	0.000	0.000
133	B	144	ASP	-1	-0.846	-0.930	25.461	-0.232	-0.232	0.000	0.000	0.000	0.000
134	B	145	GLN	0	0.061	0.018	24.742	-0.032	-0.032	0.000	0.000	0.000	0.000
135	B	146	GLU	-1	-0.789	-0.896	25.141	-0.211	-0.211	0.000	0.000	0.000	0.000
136	B	147	ARG	1	0.825	0.925	21.906	0.297	0.297	0.000	0.000	0.000	0.000
137	B	148	ILE	0	-0.039	-0.027	20.368	-0.047	-0.047	0.000	0.000	0.000	0.000
138	B	149	GLU	-1	-0.865	-0.921	20.273	-0.293	-0.293	0.000	0.000	0.000	0.000
139	B	150	ARG	1	0.916	0.960	21.794	0.251	0.251	0.000	0.000	0.000	0.000
140	B	151	ASN	0	-0.121	-0.082	16.968	-0.075	-0.075	0.000	0.000	0.000	0.000
141	B	152	GLN	0	0.048	0.033	16.598	-0.073	-0.073	0.000	0.000	0.000	0.000
142	B	153	GLN	0	-0.021	0.001	17.403	-0.011	-0.011	0.000	0.000	0.000	0.000
143	B	154	LYS	1	0.880	0.929	16.590	0.443	0.443	0.000	0.000	0.000	0.000
144	B	155	PHE	0	-0.036	-0.014	8.868	-0.081	-0.081	0.000	0.000	0.000	0.000
145	B	156	LYS	1	0.912	0.936	13.098	0.479	0.479	0.000	0.000	0.000	0.000
146	B	157	ASP	-1	-0.842	-0.911	15.411	-0.510	-0.510	0.000	0.000	0.000	0.000
147	B	158	ALA	0	-0.054	-0.029	11.748	-0.001	-0.001	0.000	0.000	0.000	0.000
148	B	159	GLU	-1	-0.828	-0.917	10.740	-1.025	-1.025	0.000	0.000	0.000	0.000
149	B	160	ALA	0	-0.008	0.012	11.842	0.030	0.030	0.000	0.000	0.000	0.000
150	B	161	ALA	0	-0.003	-0.002	15.167	0.050	0.050	0.000	0.000	0.000	0.000
151	B	162	TYR	0	0.014	-0.004	7.465	-0.157	-0.157	0.000	0.000	0.000	0.000
152	B	163	SER	0	0.034	0.007	12.390	0.036	0.036	0.000	0.000	0.000	0.000
153	B	164	SER	0	-0.029	0.003	13.119	0.102	0.102	0.000	0.000	0.000	0.000
154	B	165	VAL	0	0.017	0.000	14.031	0.048	0.048	0.000	0.000	0.000	0.000
155	B	166	CYS	0	-0.077	-0.017	11.619	-0.018	-0.018	0.000	0.000	0.000	0.000
156	B	167	ALA	0	0.024	0.012	14.281	0.092	0.092	0.000	0.000	0.000	0.000
157	B	168	ASP	-1	-0.893	-0.945	16.762	-0.293	-0.293	0.000	0.000	0.000	0.000
158	B	169	LEU	0	-0.018	-0.008	14.797	0.058	0.058	0.000	0.000	0.000	0.000
159	B	170	ILE	0	0.006	-0.010	13.289	0.048	0.048	0.000	0.000	0.000	0.000
160	B	171	GLN	0	0.022	0.023	17.611	0.071	0.071	0.000	0.000	0.000	0.000
161	B	172	LYS	1	0.829	0.901	20.851	0.247	0.247	0.000	0.000	0.000	0.000
162	B	173	MET	0	-0.064	-0.040	14.657	0.041	0.041	0.000	0.000	0.000	0.000
163	B	174	GLU	-1	-0.851	-0.900	20.420	-0.060	-0.060	0.000	0.000	0.000	0.000
164	B	175	THR	0	-0.021	-0.029	22.178	0.024	0.024	0.000	0.000	0.000	0.000
165	B	176	VAL	0	0.020	0.026	23.277	0.014	0.014	0.000	0.000	0.000	0.000
166	B	177	TRP	0	0.058	0.043	22.345	0.019	0.019	0.000	0.000	0.000	0.000
167	B	178	LYS	1	0.845	0.914	24.381	0.082	0.082	0.000	0.000	0.000	0.000
168	B	179	LYS	1	0.816	0.900	27.486	0.057	0.057	0.000	0.000	0.000	0.000
169	B	180	HIS	1	0.849	0.926	26.376	-0.027	-0.027	0.000	0.000	0.000	0.000
170	B	181	VAL	0	0.015	0.021	29.228	0.006	0.006	0.000	0.000	0.000	0.000
171	B	182	SER	0	0.045	0.020	31.588	0.002	0.002	0.000	0.000	0.000	0.000
172	B	183	ILE	0	0.004	0.001	31.450	0.002	0.002	0.000	0.000	0.000	0.000
173	B	184	PHE	0	-0.015	-0.017	28.451	0.004	0.004	0.000	0.000	0.000	0.000
174	B	185	ALA	0	0.019	0.017	34.072	0.003	0.003	0.000	0.000	0.000	0.000
175	B	186	GLU	-1	-0.813	-0.882	37.137	0.002	0.002	0.000	0.000	0.000	0.000
176	B	187	ALA	0	0.023	0.007	36.431	0.001	0.001	0.000	0.000	0.000	0.000
177	B	188	ALA	0	0.002	0.009	38.115	0.001	0.001	0.000	0.000	0.000	0.000
178	B	189	SER	0	0.002	-0.012	39.947	0.000	0.000	0.000	0.000	0.000	0.000
179	B	190	ALA	0	-0.014	-0.011	41.499	0.000	0.000	0.000	0.000	0.000	0.000
180	B	191	VAL	0	0.015	0.012	40.435	0.000	0.000	0.000	0.000	0.000	0.000
181	B	192	TRP	0	0.037	0.023	42.957	-0.001	-0.001	0.000	0.000	0.000	0.000
182	B	193	SER	0	-0.017	0.007	45.974	-0.001	-0.001	0.000	0.000	0.000	0.000
183	B	194	THR	0	0.003	-0.013	46.046	-0.001	-0.001	0.000	0.000	0.000	0.000
184	B	195	GLN	0	-0.021	-0.014	46.148	0.001	0.001	0.000	0.000	0.000	0.000
185	B	196	LEU	0	-0.006	-0.008	49.041	0.000	0.000	0.000	0.000	0.000	0.000
186	B	197	GLN	0	-0.078	-0.044	50.089	-0.001	-0.001	0.000	0.000	0.000	0.000
187	B	198	TYR	0	0.011	0.006	48.980	0.000	0.000	0.000	0.000	0.000	0.000
188	B	199	ALA	0	0.018	0.012	53.524	0.000	0.000	0.000	0.000	0.000	0.000
189	B	200	LYS	1	0.978	0.984	54.400	-0.016	-0.016	0.000	0.000	0.000	0.000
190	B	201	ALA	0	-0.019	-0.003	56.796	-0.001	-0.001	0.000	0.000	0.000	0.000
191	B	202	LEU	0	-0.009	-0.009	57.586	0.000	0.000	0.000	0.000	0.000	0.000
192	B	203	GLU	-1	-0.919	-0.962	59.356	0.020	0.020	0.000	0.000	0.000	0.000
193	B	204	ALA	0	-0.059	-0.029	61.381	-0.001	-0.001	0.000	0.000	0.000	0.000
194	B	205	ALA	0	-0.015	-0.008	62.559	-0.001	-0.001	0.000	0.000	0.000	0.000
195	B	206	ALA	0	0.038	0.027	64.187	0.000	0.000	0.000	0.000	0.000	0.000
196	B	207	ASN	0	-0.077	-0.043	65.907	0.000	0.000	0.000	0.000	0.000	0.000
197	B	208	PRO	0	-0.023	-0.011	68.556	0.000	0.000	0.000	0.000	0.000	0.000
198	B	209	ILE	0	0.015	0.002	67.494	0.000	0.000	0.000	0.000	0.000	0.000
199	B	210	VAL	0	-0.002	0.011	67.807	0.000	0.000	0.000	0.000	0.000	0.000
200	B	211	PRO	0	-0.007	-0.005	70.368	0.000	0.000	0.000	0.000	0.000	0.000
201	B	212	TYR	0	-0.070	-0.050	73.353	0.000	0.000	0.000	0.000	0.000	0.000
202	B	213	LEU	0	-0.003	0.012	67.501	0.000	0.000	0.000	0.000	0.000	0.000
203	B	214	GLN	0	0.021	0.013	71.627	0.000	0.000	0.000	0.000	0.000	0.000
204	B	215	GLN	0	-0.105	-0.046	73.345	0.000	0.000	0.000	0.000	0.000	0.000
205	B	216	GLU	-1	-0.856	-0.925	71.870	0.019	0.019	0.000	0.000	0.000	0.000
206	B	217	GLU	-1	-0.977	-0.997	68.834	0.021	0.021	0.000	0.000	0.000	0.000
207	B	218	GLN	0	-0.133	-0.076	71.216	0.000	0.000	0.000	0.000	0.000	0.000
208	B	219	GLU	-1	-0.984	-0.965	74.270	0.020	0.020	0.000	0.000	0.000	0.000
209	B	220	GLU	-1	-0.965	-0.991	71.860	0.026	0.026	0.000	0.000	0.000	0.000
210	B	221	GLU	-1	-1.040	-1.011	74.936	0.021	0.021	0.000	0.000	0.000	0.000

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