FMO DATABASE

FMODB ID: JQVR9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2072360.406855
FMO2-HF: Nuclear repulsion	1985955.192823
FMO2-HF: Total energy	-86405.214032
FMO2-MP2: Total energy	-86658.929424

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.
-5.165	-1.512	0.051	-1.716	-1.987	-0.004

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 : -0.031 / 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	0.009	-0.006	3.872	-0.254	1.191	-0.016	-0.710	-0.718	0.003
4	B	15	MET	0	0.079	0.029	6.771	0.468	0.468	0.000	0.000	0.000	0.000
5	B	16	GLU	-1	-0.834	-0.911	8.223	-0.072	-0.072	0.000	0.000	0.000	0.000
6	B	17	VAL	0	-0.018	-0.011	10.315	0.080	0.080	0.000	0.000	0.000	0.000
7	B	18	GLU	-1	-0.908	-0.969	6.492	0.469	0.469	0.000	0.000	0.000	0.000
8	B	19	HIS	0	-0.010	0.019	11.090	0.102	0.102	0.000	0.000	0.000	0.000
9	B	20	TRP	0	-0.008	-0.011	13.681	0.049	0.049	0.000	0.000	0.000	0.000
10	B	21	MET	0	0.018	0.013	14.148	0.041	0.041	0.000	0.000	0.000	0.000
11	B	22	THR	0	-0.035	-0.041	13.685	0.039	0.039	0.000	0.000	0.000	0.000
12	B	23	SER	0	0.035	0.012	16.361	0.005	0.005	0.000	0.000	0.000	0.000
13	B	24	LEU	0	-0.033	-0.017	19.011	-0.002	-0.002	0.000	0.000	0.000	0.000
14	B	25	LYS	1	0.926	0.965	14.328	-0.194	-0.194	0.000	0.000	0.000	0.000
15	B	26	GLU	-1	-0.958	-0.974	19.895	0.166	0.166	0.000	0.000	0.000	0.000
16	B	27	VAL	0	-0.024	-0.015	22.319	-0.004	-0.004	0.000	0.000	0.000	0.000
17	B	28	GLU	-1	-0.790	-0.887	22.755	0.045	0.045	0.000	0.000	0.000	0.000
18	B	29	LYS	1	0.958	0.983	23.430	-0.155	-0.155	0.000	0.000	0.000	0.000
19	B	30	VAL	0	-0.037	-0.013	25.910	0.001	0.001	0.000	0.000	0.000	0.000
20	B	31	LEU	0	-0.019	-0.013	27.774	-0.004	-0.004	0.000	0.000	0.000	0.000
21	B	32	ASP	-1	-0.801	-0.896	27.973	0.042	0.042	0.000	0.000	0.000	0.000
22	B	33	SER	0	-0.043	-0.002	30.228	0.000	0.000	0.000	0.000	0.000	0.000
23	B	34	VAL	0	-0.001	-0.014	31.907	-0.002	-0.002	0.000	0.000	0.000	0.000
24	B	35	GLU	-1	-0.742	-0.841	33.366	0.015	0.015	0.000	0.000	0.000	0.000
25	B	36	PRO	0	0.028	0.018	34.592	-0.004	-0.004	0.000	0.000	0.000	0.000
26	B	37	LYS	1	0.860	0.923	34.060	-0.063	-0.063	0.000	0.000	0.000	0.000
27	B	38	LEU	0	0.035	0.017	37.020	-0.002	-0.002	0.000	0.000	0.000	0.000
28	B	39	THR	0	0.000	0.007	39.250	-0.003	-0.003	0.000	0.000	0.000	0.000
29	B	40	SER	0	-0.062	-0.023	41.594	-0.001	-0.001	0.000	0.000	0.000	0.000
30	B	41	SER	0	-0.009	-0.010	43.420	0.000	0.000	0.000	0.000	0.000	0.000
31	B	42	GLY	0	0.100	0.045	45.027	0.000	0.000	0.000	0.000	0.000	0.000
32	B	43	THR	0	-0.018	-0.027	46.899	0.000	0.000	0.000	0.000	0.000	0.000
33	B	44	LYS	1	0.820	0.904	44.185	-0.033	-0.033	0.000	0.000	0.000	0.000
34	B	45	TRP	0	0.072	0.022	49.056	0.000	0.000	0.000	0.000	0.000	0.000
35	B	46	ARG	1	0.958	1.000	51.732	-0.021	-0.021	0.000	0.000	0.000	0.000
36	B	47	VAL	0	-0.056	-0.028	51.263	-0.001	-0.001	0.000	0.000	0.000	0.000
37	B	48	VAL	0	0.016	0.016	53.181	0.000	0.000	0.000	0.000	0.000	0.000
38	B	49	ALA	0	0.037	0.013	55.804	0.000	0.000	0.000	0.000	0.000	0.000
39	B	50	GLN	0	-0.073	-0.043	57.231	-0.001	-0.001	0.000	0.000	0.000	0.000
40	B	51	HIS	0	0.020	0.010	57.750	0.000	0.000	0.000	0.000	0.000	0.000
41	B	52	ILE	0	0.025	0.009	59.430	0.000	0.000	0.000	0.000	0.000	0.000
42	B	53	LYS	1	0.846	0.917	60.058	-0.015	-0.015	0.000	0.000	0.000	0.000
43	B	54	ASP	-1	-0.837	-0.890	61.459	0.018	0.018	0.000	0.000	0.000	0.000
44	B	55	ILE	0	-0.007	-0.002	62.399	0.000	0.000	0.000	0.000	0.000	0.000
45	B	56	CYS	0	-0.035	-0.015	65.622	0.000	0.000	0.000	0.000	0.000	0.000
46	B	57	SER	0	-0.058	-0.050	66.687	-0.001	-0.001	0.000	0.000	0.000	0.000
47	B	58	ASP	-1	-0.870	-0.944	67.957	0.017	0.017	0.000	0.000	0.000	0.000
48	B	59	LEU	0	-0.020	-0.014	69.738	0.000	0.000	0.000	0.000	0.000	0.000
49	B	60	ASN	0	-0.016	-0.006	71.912	-0.001	-0.001	0.000	0.000	0.000	0.000
50	B	61	GLN	0	-0.080	-0.003	70.586	-0.001	-0.001	0.000	0.000	0.000	0.000
51	B	62	ILE	0	0.033	-0.012	74.865	-0.001	-0.001	0.000	0.000	0.000	0.000
52	B	63	PHE	0	-0.018	0.012	76.837	0.000	0.000	0.000	0.000	0.000	0.000
53	B	64	ASN	0	-0.033	-0.007	79.319	-0.001	-0.001	0.000	0.000	0.000	0.000
54	B	65	LYS	1	0.882	0.906	81.885	-0.011	-0.011	0.000	0.000	0.000	0.000
55	B	66	GLU	-1	-0.880	-0.932	82.386	0.009	0.009	0.000	0.000	0.000	0.000
56	B	67	ASP	-1	-0.841	-0.900	83.209	0.011	0.011	0.000	0.000	0.000	0.000
57	B	68	PRO	0	0.035	0.004	82.680	0.000	0.000	0.000	0.000	0.000	0.000
58	B	69	ARG	1	0.898	0.935	79.535	-0.012	-0.012	0.000	0.000	0.000	0.000
59	B	70	TYR	0	-0.081	-0.038	76.654	0.000	0.000	0.000	0.000	0.000	0.000
60	B	71	GLU	-1	-0.866	-0.906	77.438	0.010	0.010	0.000	0.000	0.000	0.000
61	B	72	VAL	0	0.017	0.014	73.573	0.000	0.000	0.000	0.000	0.000	0.000
62	B	73	VAL	0	-0.015	0.000	72.931	0.000	0.000	0.000	0.000	0.000	0.000
63	B	74	GLN	0	-0.018	0.000	72.627	0.000	0.000	0.000	0.000	0.000	0.000
64	B	75	ALA	0	0.019	0.003	72.928	0.000	0.000	0.000	0.000	0.000	0.000
65	B	76	GLY	0	0.043	0.018	69.622	0.000	0.000	0.000	0.000	0.000	0.000
66	B	77	ALA	0	-0.008	-0.015	68.305	0.000	0.000	0.000	0.000	0.000	0.000
67	B	78	SER	0	-0.022	-0.013	68.266	0.000	0.000	0.000	0.000	0.000	0.000
68	B	79	ALA	0	0.014	0.011	66.899	0.000	0.000	0.000	0.000	0.000	0.000
69	B	80	ALA	0	0.010	0.003	64.133	0.000	0.000	0.000	0.000	0.000	0.000
70	B	81	HIS	0	-0.029	-0.011	63.441	0.001	0.001	0.000	0.000	0.000	0.000
71	B	82	ASP	-1	-0.834	-0.903	63.980	0.009	0.009	0.000	0.000	0.000	0.000
72	B	83	PHE	0	-0.008	-0.003	56.563	0.000	0.000	0.000	0.000	0.000	0.000
73	B	84	ASP	-1	-0.845	-0.925	59.272	0.014	0.014	0.000	0.000	0.000	0.000
74	B	85	VAL	0	-0.005	-0.004	59.147	0.000	0.000	0.000	0.000	0.000	0.000
75	B	86	ARG	1	0.838	0.898	59.733	-0.010	-0.010	0.000	0.000	0.000	0.000
76	B	87	TYR	0	-0.027	-0.022	51.725	0.000	0.000	0.000	0.000	0.000	0.000
77	B	88	LEU	0	-0.035	-0.032	55.062	0.000	0.000	0.000	0.000	0.000	0.000
78	B	89	ASP	-1	-0.878	-0.928	55.523	0.004	0.004	0.000	0.000	0.000	0.000
79	B	90	ILE	0	0.019	0.015	53.318	-0.001	-0.001	0.000	0.000	0.000	0.000
80	B	91	HIS	0	-0.039	-0.004	49.008	0.001	0.001	0.000	0.000	0.000	0.000
81	B	92	LYS	1	0.890	0.954	50.671	-0.006	-0.006	0.000	0.000	0.000	0.000
82	B	93	HIS	0	-0.088	-0.053	52.111	-0.002	-0.002	0.000	0.000	0.000	0.000
83	B	94	GLY	0	0.026	0.036	50.433	-0.001	-0.001	0.000	0.000	0.000	0.000
84	B	95	ARG	1	0.930	0.945	47.469	0.004	0.004	0.000	0.000	0.000	0.000
85	B	96	GLU	-1	-0.843	-0.910	45.086	0.002	0.002	0.000	0.000	0.000	0.000
86	B	97	ILE	0	0.057	0.018	41.383	-0.001	-0.001	0.000	0.000	0.000	0.000
87	B	98	ALA	0	0.025	0.026	41.512	0.000	0.000	0.000	0.000	0.000	0.000
88	B	99	ARG	1	0.852	0.906	41.551	0.001	0.001	0.000	0.000	0.000	0.000
89	B	100	LEU	0	0.000	0.017	36.846	-0.002	-0.002	0.000	0.000	0.000	0.000
90	B	101	LEU	0	0.013	0.005	37.078	0.000	0.000	0.000	0.000	0.000	0.000
91	B	102	GLU	-1	-0.820	-0.894	36.408	-0.016	-0.016	0.000	0.000	0.000	0.000
92	B	103	LYS	1	0.762	0.861	35.542	0.006	0.006	0.000	0.000	0.000	0.000
93	B	104	ILE	0	-0.008	-0.004	32.010	-0.003	-0.003	0.000	0.000	0.000	0.000
94	B	105	GLN	0	-0.034	-0.022	31.543	-0.005	-0.005	0.000	0.000	0.000	0.000
95	B	106	LYS	1	0.847	0.910	31.453	0.020	0.020	0.000	0.000	0.000	0.000
96	B	107	TYR	0	-0.058	-0.047	26.357	0.000	0.000	0.000	0.000	0.000	0.000
97	B	108	ARG	1	0.831	0.871	26.898	-0.024	-0.024	0.000	0.000	0.000	0.000
98	B	109	GLN	0	-0.081	-0.043	26.416	0.005	0.005	0.000	0.000	0.000	0.000
99	B	110	GLU	-1	-0.741	-0.851	26.240	-0.063	-0.063	0.000	0.000	0.000	0.000
100	B	111	ILE	0	-0.020	-0.007	21.762	-0.014	-0.014	0.000	0.000	0.000	0.000
101	B	112	GLU	-1	-0.790	-0.892	21.786	-0.008	-0.008	0.000	0.000	0.000	0.000
102	B	113	GLU	-1	-0.929	-0.947	22.316	-0.086	-0.086	0.000	0.000	0.000	0.000
103	B	114	ILE	0	0.052	0.031	18.882	-0.021	-0.021	0.000	0.000	0.000	0.000
104	B	115	LYS	1	0.747	0.842	17.689	-0.058	-0.058	0.000	0.000	0.000	0.000
105	B	116	LYS	1	0.781	0.871	17.373	0.062	0.062	0.000	0.000	0.000	0.000
106	B	117	GLU	-1	-0.756	-0.857	17.287	-0.251	-0.251	0.000	0.000	0.000	0.000
107	B	118	TYR	0	0.009	0.009	10.145	-0.050	-0.050	0.000	0.000	0.000	0.000
108	B	119	LYS	1	0.923	0.963	12.711	-0.017	-0.017	0.000	0.000	0.000	0.000
109	B	120	GLU	-1	-0.813	-0.884	13.027	-0.346	-0.346	0.000	0.000	0.000	0.000
110	B	121	THR	0	-0.006	-0.016	10.531	-0.092	-0.092	0.000	0.000	0.000	0.000
111	B	122	ASP	-1	-0.847	-0.913	7.080	-0.774	-0.774	0.000	0.000	0.000	0.000
112	B	123	LYS	1	0.805	0.885	8.834	0.102	0.102	0.000	0.000	0.000	0.000
113	B	124	TYR	0	0.001	-0.001	10.966	-0.053	-0.053	0.000	0.000	0.000	0.000
114	B	125	ARG	1	0.789	0.873	3.099	2.869	3.394	0.023	-0.160	-0.389	0.000
115	B	126	GLU	-1	-0.852	-0.909	6.549	-1.791	-1.791	0.000	0.000	0.000	0.000
116	B	127	ARG	1	0.783	0.889	8.336	1.208	1.208	0.000	0.000	0.000	0.000
117	B	128	TYR	0	0.046	0.027	4.056	0.197	0.336	-0.001	-0.011	-0.127	0.000
118	B	129	ASP	-1	-0.759	-0.883	3.191	-10.203	-8.703	0.046	-0.835	-0.711	-0.007
119	B	130	HIS	0	0.012	0.020	6.504	0.706	0.706	0.000	0.000	0.000	0.000
120	B	131	TYR	0	0.019	-0.015	9.913	0.246	0.246	0.000	0.000	0.000	0.000
121	B	132	LYS	1	0.942	0.994	4.652	1.669	1.713	-0.001	0.000	-0.042	0.000
122	B	133	VAL	0	0.024	0.011	8.387	0.272	0.272	0.000	0.000	0.000	0.000
123	B	134	LYS	1	0.871	0.928	10.884	0.830	0.830	0.000	0.000	0.000	0.000
124	B	135	LEU	0	0.017	0.015	12.637	0.106	0.106	0.000	0.000	0.000	0.000
125	B	136	ASP	-1	-0.788	-0.876	11.942	-0.266	-0.266	0.000	0.000	0.000	0.000
126	B	137	ASN	0	-0.051	-0.038	13.643	0.185	0.185	0.000	0.000	0.000	0.000
127	B	138	LEU	0	-0.051	-0.031	16.306	0.065	0.065	0.000	0.000	0.000	0.000
128	B	139	GLU	-1	-0.829	-0.909	16.931	-0.302	-0.302	0.000	0.000	0.000	0.000
129	B	140	LYS	1	0.777	0.883	14.816	0.310	0.310	0.000	0.000	0.000	0.000
130	B	141	LYS	1	0.814	0.911	18.156	0.314	0.314	0.000	0.000	0.000	0.000
131	B	142	ASN	0	0.012	0.000	22.325	-0.012	-0.012	0.000	0.000	0.000	0.000
132	B	143	LYS	1	0.955	0.977	24.211	0.163	0.163	0.000	0.000	0.000	0.000
133	B	144	ASP	-1	-0.817	-0.901	24.966	-0.217	-0.217	0.000	0.000	0.000	0.000
134	B	145	GLN	0	0.043	0.024	24.355	-0.023	-0.023	0.000	0.000	0.000	0.000
135	B	146	GLU	-1	-0.753	-0.894	24.260	-0.199	-0.199	0.000	0.000	0.000	0.000
136	B	147	ARG	1	0.789	0.921	21.664	0.255	0.255	0.000	0.000	0.000	0.000
137	B	148	ILE	0	-0.010	0.001	19.874	-0.047	-0.047	0.000	0.000	0.000	0.000
138	B	149	GLU	-1	-0.894	-0.929	19.543	-0.270	-0.270	0.000	0.000	0.000	0.000
139	B	150	ARG	1	0.891	0.923	20.719	0.221	0.221	0.000	0.000	0.000	0.000
140	B	151	ASN	0	-0.097	-0.068	16.457	-0.085	-0.085	0.000	0.000	0.000	0.000
141	B	152	GLN	0	-0.002	-0.004	15.995	-0.076	-0.076	0.000	0.000	0.000	0.000
142	B	153	GLN	0	-0.022	-0.008	16.443	-0.021	-0.021	0.000	0.000	0.000	0.000
143	B	154	LYS	1	0.861	0.928	16.236	0.407	0.407	0.000	0.000	0.000	0.000
144	B	155	PHE	0	-0.027	-0.011	8.229	-0.082	-0.082	0.000	0.000	0.000	0.000
145	B	156	LYS	1	0.893	0.939	12.470	0.427	0.427	0.000	0.000	0.000	0.000
146	B	157	ASP	-1	-0.822	-0.915	14.818	-0.510	-0.510	0.000	0.000	0.000	0.000
147	B	158	ALA	0	-0.028	-0.011	11.426	-0.001	-0.001	0.000	0.000	0.000	0.000
148	B	159	GLU	-1	-0.837	-0.920	9.971	-1.009	-1.009	0.000	0.000	0.000	0.000
149	B	160	ALA	0	0.002	0.012	11.165	0.012	0.012	0.000	0.000	0.000	0.000
150	B	161	ALA	0	-0.006	-0.004	14.358	0.036	0.036	0.000	0.000	0.000	0.000
151	B	162	TYR	0	0.015	-0.007	6.611	-0.238	-0.238	0.000	0.000	0.000	0.000
152	B	163	SER	0	0.026	0.007	11.743	0.037	0.037	0.000	0.000	0.000	0.000
153	B	164	SER	0	-0.054	-0.016	12.835	0.095	0.095	0.000	0.000	0.000	0.000
154	B	165	VAL	0	0.019	0.006	13.246	0.038	0.038	0.000	0.000	0.000	0.000
155	B	166	CYS	0	-0.072	-0.024	10.893	-0.017	-0.017	0.000	0.000	0.000	0.000
156	B	167	ALA	0	0.037	0.025	13.585	0.093	0.093	0.000	0.000	0.000	0.000
157	B	168	ASP	-1	-0.870	-0.931	16.384	-0.301	-0.301	0.000	0.000	0.000	0.000
158	B	169	LEU	0	-0.019	-0.015	14.374	0.060	0.060	0.000	0.000	0.000	0.000
159	B	170	ILE	0	0.002	-0.002	13.130	0.047	0.047	0.000	0.000	0.000	0.000
160	B	171	GLN	0	0.021	0.018	17.422	0.069	0.069	0.000	0.000	0.000	0.000
161	B	172	LYS	1	0.800	0.882	20.371	0.242	0.242	0.000	0.000	0.000	0.000
162	B	173	MET	0	-0.047	-0.017	14.597	0.043	0.043	0.000	0.000	0.000	0.000
163	B	174	GLU	-1	-0.829	-0.895	20.323	-0.068	-0.068	0.000	0.000	0.000	0.000
164	B	175	THR	0	-0.005	-0.029	21.928	0.026	0.026	0.000	0.000	0.000	0.000
165	B	176	VAL	0	-0.012	0.009	23.178	0.013	0.013	0.000	0.000	0.000	0.000
166	B	177	TRP	0	0.050	0.034	22.403	0.020	0.020	0.000	0.000	0.000	0.000
167	B	178	LYS	1	0.825	0.918	24.442	0.088	0.088	0.000	0.000	0.000	0.000
168	B	179	LYS	1	0.834	0.898	27.757	0.063	0.063	0.000	0.000	0.000	0.000
169	B	180	HIS	1	0.853	0.931	26.164	-0.016	-0.016	0.000	0.000	0.000	0.000
170	B	181	VAL	0	0.012	0.013	29.234	0.006	0.006	0.000	0.000	0.000	0.000
171	B	182	SER	0	0.035	0.018	31.608	0.002	0.002	0.000	0.000	0.000	0.000
172	B	183	ILE	0	0.015	0.003	30.972	0.002	0.002	0.000	0.000	0.000	0.000
173	B	184	PHE	0	0.001	0.002	28.766	0.004	0.004	0.000	0.000	0.000	0.000
174	B	185	ALA	0	0.028	0.022	34.387	0.003	0.003	0.000	0.000	0.000	0.000
175	B	186	GLU	-1	-0.814	-0.876	37.362	-0.004	-0.004	0.000	0.000	0.000	0.000
176	B	187	ALA	0	0.012	-0.006	36.430	0.001	0.001	0.000	0.000	0.000	0.000
177	B	188	ALA	0	0.000	0.002	38.381	0.001	0.001	0.000	0.000	0.000	0.000
178	B	189	SER	0	-0.005	-0.015	40.150	0.000	0.000	0.000	0.000	0.000	0.000
179	B	190	ALA	0	-0.020	-0.012	41.582	-0.001	-0.001	0.000	0.000	0.000	0.000
180	B	191	VAL	0	0.014	0.017	40.640	0.000	0.000	0.000	0.000	0.000	0.000
181	B	192	TRP	0	0.030	0.010	43.020	0.000	0.000	0.000	0.000	0.000	0.000
182	B	193	SER	0	-0.019	0.002	46.051	0.000	0.000	0.000	0.000	0.000	0.000
183	B	194	THR	0	0.003	-0.019	46.059	-0.001	-0.001	0.000	0.000	0.000	0.000
184	B	195	GLN	0	-0.012	-0.006	46.355	0.001	0.001	0.000	0.000	0.000	0.000
185	B	196	LEU	0	0.015	0.012	49.246	0.000	0.000	0.000	0.000	0.000	0.000
186	B	197	GLN	0	-0.069	-0.032	50.289	-0.001	-0.001	0.000	0.000	0.000	0.000
187	B	198	TYR	0	0.025	0.001	49.011	0.000	0.000	0.000	0.000	0.000	0.000
188	B	199	ALA	0	0.004	0.005	53.469	0.000	0.000	0.000	0.000	0.000	0.000
189	B	200	LYS	1	0.996	0.994	54.651	-0.012	-0.012	0.000	0.000	0.000	0.000
190	B	201	ALA	0	-0.032	-0.007	56.917	-0.001	-0.001	0.000	0.000	0.000	0.000
191	B	202	LEU	0	0.007	0.001	58.037	0.000	0.000	0.000	0.000	0.000	0.000
192	B	203	GLU	-1	-0.931	-0.972	58.942	0.016	0.016	0.000	0.000	0.000	0.000
193	B	204	ALA	0	-0.063	-0.035	61.411	-0.001	-0.001	0.000	0.000	0.000	0.000
194	B	205	ALA	0	0.008	0.011	62.670	-0.001	-0.001	0.000	0.000	0.000	0.000
195	B	206	ALA	0	0.008	0.010	64.187	0.000	0.000	0.000	0.000	0.000	0.000
196	B	207	ASN	0	-0.053	-0.036	65.906	0.000	0.000	0.000	0.000	0.000	0.000
197	B	208	PRO	0	-0.020	-0.013	68.725	0.000	0.000	0.000	0.000	0.000	0.000
198	B	209	ILE	0	0.014	0.007	67.398	0.000	0.000	0.000	0.000	0.000	0.000
199	B	210	VAL	0	-0.003	0.002	68.021	0.000	0.000	0.000	0.000	0.000	0.000
200	B	211	PRO	0	-0.013	-0.007	70.598	0.000	0.000	0.000	0.000	0.000	0.000
201	B	212	TYR	0	-0.072	-0.057	73.843	0.000	0.000	0.000	0.000	0.000	0.000
202	B	213	LEU	0	0.000	0.001	67.866	0.000	0.000	0.000	0.000	0.000	0.000
203	B	214	GLN	0	0.003	0.009	72.014	0.000	0.000	0.000	0.000	0.000	0.000
204	B	215	GLN	0	-0.105	-0.032	73.632	-0.001	-0.001	0.000	0.000	0.000	0.000
205	B	216	GLU	-1	-0.819	-0.929	72.218	0.016	0.016	0.000	0.000	0.000	0.000
206	B	217	GLU	-1	-1.007	-1.009	69.307	0.017	0.017	0.000	0.000	0.000	0.000
207	B	218	GLN	0	-0.132	-0.075	71.683	0.000	0.000	0.000	0.000	0.000	0.000
208	B	219	GLU	-1	-0.974	-0.953	74.601	0.016	0.016	0.000	0.000	0.000	0.000
209	B	220	GLU	-1	-0.978	-0.996	71.957	0.022	0.022	0.000	0.000	0.000	0.000
210	B	221	GLU	-1	-1.034	-1.014	75.140	0.018	0.018	0.000	0.000	0.000	0.000

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