FMO DATABASE

FMODB ID: M36KZ

Calculation Name: 3WVZ-B-Xray321

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3WVZ

Chain ID: B

ChEMBL ID:

UniProt ID: Q53FT3

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	187
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1683973.316765
FMO2-HF: Nuclear repulsion	1612394.347367
FMO2-HF: Total energy	-71578.969397
FMO2-MP2: Total energy	-71784.933291

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:-3:ALA )

Summations of interaction energy for fragment #1(B:-3:ALA )

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.
-55.321	-53.098	0.212	-1.027	-1.409	-0.005

Interaction energy analysis for fragmet #1(B:-3:ALA )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.840 / q_NPA : 0.902

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	-1	GLY	0	-0.012	0.013	2.602	4.046	6.137	0.212	-1.020	-1.284	-0.005
4	B	0	SER	0	0.006	0.001	4.259	1.228	1.360	0.000	-0.007	-0.125	0.000
5	B	1	MET	0	0.011	0.020	7.341	0.051	0.051	0.000	0.000	0.000	0.000
6	B	2	PHE	0	-0.003	-0.012	10.187	1.988	1.988	0.000	0.000	0.000	0.000
7	B	3	GLY	0	0.023	0.007	12.825	-1.083	-1.083	0.000	0.000	0.000	0.000
8	B	4	CYS	0	-0.052	-0.012	15.520	1.182	1.182	0.000	0.000	0.000	0.000
9	B	5	LEU	0	0.013	0.000	18.289	-0.207	-0.207	0.000	0.000	0.000	0.000
10	B	6	VAL	0	0.055	0.041	21.279	0.456	0.456	0.000	0.000	0.000	0.000
11	B	7	ALA	0	-0.011	-0.011	24.395	-0.050	-0.050	0.000	0.000	0.000	0.000
12	B	8	GLY	0	0.014	0.006	27.212	0.284	0.284	0.000	0.000	0.000	0.000
13	B	9	ARG	1	0.799	0.903	23.706	11.668	11.668	0.000	0.000	0.000	0.000
14	B	10	LEU	0	0.013	0.002	20.156	-0.044	-0.044	0.000	0.000	0.000	0.000
15	B	11	VAL	0	-0.033	-0.017	16.242	0.003	0.003	0.000	0.000	0.000	0.000
16	B	12	GLN	0	0.003	0.012	16.020	-0.668	-0.668	0.000	0.000	0.000	0.000
17	B	13	THR	0	0.038	-0.005	11.333	-0.033	-0.033	0.000	0.000	0.000	0.000
18	B	14	ALA	0	-0.039	-0.012	9.870	-1.769	-1.769	0.000	0.000	0.000	0.000
19	B	15	ALA	0	0.000	0.010	10.826	1.274	1.274	0.000	0.000	0.000	0.000
20	B	16	GLN	0	-0.010	0.002	10.545	-2.165	-2.165	0.000	0.000	0.000	0.000
21	B	17	GLN	0	-0.031	-0.014	8.480	-0.463	-0.463	0.000	0.000	0.000	0.000
22	B	18	VAL	0	-0.025	-0.010	11.619	0.481	0.481	0.000	0.000	0.000	0.000
23	B	19	ALA	0	-0.027	-0.024	13.643	1.103	1.103	0.000	0.000	0.000	0.000
24	B	20	GLU	-1	-0.914	-0.958	10.201	-26.107	-26.107	0.000	0.000	0.000	0.000
25	B	21	ASP	-1	-0.894	-0.942	11.399	-18.439	-18.439	0.000	0.000	0.000	0.000
26	B	22	LYS	1	0.813	0.906	13.693	15.530	15.530	0.000	0.000	0.000	0.000
27	B	23	PHE	0	0.007	-0.004	9.223	-1.008	-1.008	0.000	0.000	0.000	0.000
28	B	24	VAL	0	0.006	0.007	14.243	1.253	1.253	0.000	0.000	0.000	0.000
29	B	25	PHE	0	-0.026	-0.018	13.627	-1.049	-1.049	0.000	0.000	0.000	0.000
30	B	26	ASP	-1	-0.814	-0.895	17.342	-14.198	-14.198	0.000	0.000	0.000	0.000
31	B	27	LEU	0	-0.060	-0.053	20.011	-0.231	-0.231	0.000	0.000	0.000	0.000
32	B	28	PRO	0	0.006	-0.005	21.997	0.512	0.512	0.000	0.000	0.000	0.000
33	B	29	ASP	-1	-0.787	-0.869	25.195	-9.987	-9.987	0.000	0.000	0.000	0.000
34	B	30	TYR	0	0.033	0.005	28.496	0.008	0.008	0.000	0.000	0.000	0.000
35	B	31	GLU	-1	-0.889	-0.949	29.361	-9.472	-9.472	0.000	0.000	0.000	0.000
36	B	32	SER	0	-0.091	-0.055	30.284	0.092	0.092	0.000	0.000	0.000	0.000
37	B	33	ILE	0	-0.048	-0.013	25.861	-0.231	-0.231	0.000	0.000	0.000	0.000
38	B	34	ASN	0	0.009	0.004	29.527	0.432	0.432	0.000	0.000	0.000	0.000
39	B	35	HIS	0	0.027	-0.006	28.774	0.066	0.066	0.000	0.000	0.000	0.000
40	B	36	VAL	0	0.036	0.020	22.785	-0.269	-0.269	0.000	0.000	0.000	0.000
41	B	37	VAL	0	-0.038	-0.016	22.353	0.300	0.300	0.000	0.000	0.000	0.000
42	B	38	VAL	0	0.028	0.021	18.535	-0.624	-0.624	0.000	0.000	0.000	0.000
43	B	39	PHE	0	-0.012	-0.025	16.918	0.540	0.540	0.000	0.000	0.000	0.000
44	B	40	MET	0	-0.018	0.013	15.239	-0.548	-0.548	0.000	0.000	0.000	0.000
45	B	41	LEU	0	-0.045	-0.022	10.557	0.796	0.796	0.000	0.000	0.000	0.000
46	B	42	GLY	0	-0.004	0.006	14.250	0.286	0.286	0.000	0.000	0.000	0.000
47	B	43	THR	0	-0.042	-0.019	9.349	0.922	0.922	0.000	0.000	0.000	0.000
48	B	44	ILE	0	0.005	-0.004	6.773	-1.491	-1.491	0.000	0.000	0.000	0.000
49	B	45	PRO	0	-0.018	0.001	11.375	1.182	1.182	0.000	0.000	0.000	0.000
50	B	46	PHE	0	0.008	-0.014	13.428	-1.042	-1.042	0.000	0.000	0.000	0.000
51	B	47	PRO	0	0.037	0.010	13.657	0.362	0.362	0.000	0.000	0.000	0.000
52	B	48	GLU	-1	-0.892	-0.955	16.193	-12.894	-12.894	0.000	0.000	0.000	0.000
53	B	49	GLY	0	0.013	0.009	19.802	0.046	0.046	0.000	0.000	0.000	0.000
54	B	50	MET	0	-0.033	0.003	17.701	0.656	0.656	0.000	0.000	0.000	0.000
55	B	51	GLY	0	-0.018	-0.027	19.658	-0.055	-0.055	0.000	0.000	0.000	0.000
56	B	52	GLY	0	0.013	0.005	18.898	-0.529	-0.529	0.000	0.000	0.000	0.000
57	B	53	SER	0	-0.010	-0.012	19.530	0.653	0.653	0.000	0.000	0.000	0.000
58	B	54	VAL	0	-0.022	-0.012	20.510	-0.562	-0.562	0.000	0.000	0.000	0.000
59	B	55	TYR	0	0.021	-0.004	22.103	0.720	0.720	0.000	0.000	0.000	0.000
60	B	56	PHE	0	0.019	-0.004	23.054	-0.476	-0.476	0.000	0.000	0.000	0.000
61	B	57	SER	0	0.003	0.007	24.816	0.435	0.435	0.000	0.000	0.000	0.000
62	B	58	TYR	0	-0.006	-0.004	26.701	-0.196	-0.196	0.000	0.000	0.000	0.000
63	B	59	PRO	0	0.011	0.022	29.244	0.133	0.133	0.000	0.000	0.000	0.000
64	B	60	ASP	-1	-0.867	-0.930	31.901	-8.708	-8.708	0.000	0.000	0.000	0.000
65	B	61	SER	0	-0.001	0.014	34.631	0.295	0.295	0.000	0.000	0.000	0.000
66	B	62	ASN	0	-0.045	-0.026	36.479	0.081	0.081	0.000	0.000	0.000	0.000
67	B	63	GLY	0	0.005	0.000	34.967	0.051	0.051	0.000	0.000	0.000	0.000
68	B	64	MET	0	-0.051	-0.046	32.189	0.052	0.052	0.000	0.000	0.000	0.000
69	B	65	PRO	0	0.017	0.029	27.770	0.053	0.053	0.000	0.000	0.000	0.000
70	B	66	VAL	0	0.007	0.011	29.865	0.012	0.012	0.000	0.000	0.000	0.000
71	B	67	TRP	0	0.008	-0.010	21.875	-0.239	-0.239	0.000	0.000	0.000	0.000
72	B	68	GLN	0	-0.003	-0.007	28.080	0.604	0.604	0.000	0.000	0.000	0.000
73	B	69	LEU	0	-0.012	0.008	25.796	-0.419	-0.419	0.000	0.000	0.000	0.000
74	B	70	LEU	0	-0.013	-0.015	24.936	0.428	0.428	0.000	0.000	0.000	0.000
75	B	71	GLY	0	0.035	0.000	26.063	0.424	0.424	0.000	0.000	0.000	0.000
76	B	72	PHE	0	0.012	0.022	23.601	-0.345	-0.345	0.000	0.000	0.000	0.000
77	B	73	VAL	0	-0.029	-0.002	18.884	0.251	0.251	0.000	0.000	0.000	0.000
78	B	74	THR	0	0.038	0.011	20.650	-0.296	-0.296	0.000	0.000	0.000	0.000
79	B	75	ASN	0	0.081	0.020	17.956	-0.643	-0.643	0.000	0.000	0.000	0.000
80	B	76	GLY	0	-0.007	0.009	20.495	0.068	0.068	0.000	0.000	0.000	0.000
81	B	77	LYS	1	0.867	0.938	23.408	12.225	12.225	0.000	0.000	0.000	0.000
82	B	78	PRO	0	0.047	0.031	19.458	-0.020	-0.020	0.000	0.000	0.000	0.000
83	B	79	SER	0	-0.020	-0.015	19.933	-0.483	-0.483	0.000	0.000	0.000	0.000
84	B	80	ALA	0	-0.005	-0.002	22.324	0.604	0.604	0.000	0.000	0.000	0.000
85	B	81	ILE	0	0.002	0.005	24.214	-0.296	-0.296	0.000	0.000	0.000	0.000
86	B	82	PHE	0	-0.013	-0.014	23.835	0.346	0.346	0.000	0.000	0.000	0.000
87	B	83	LYS	1	0.821	0.915	28.311	8.739	8.739	0.000	0.000	0.000	0.000
88	B	84	ILE	0	0.012	0.005	27.121	-0.067	-0.067	0.000	0.000	0.000	0.000
89	B	85	SER	0	0.018	0.022	30.812	0.215	0.215	0.000	0.000	0.000	0.000
90	B	86	NME	0	-0.004	0.003	33.880	0.095	0.095	0.000	0.000	0.000	0.000
91	B	94	ACE	0	0.006	-0.009	29.748	0.050	0.050	0.000	0.000	0.000	0.000
92	B	95	HIS	0	-0.017	-0.008	25.583	-0.048	-0.048	0.000	0.000	0.000	0.000
93	B	96	PRO	0	0.015	0.029	21.422	-0.102	-0.102	0.000	0.000	0.000	0.000
94	B	97	PHE	0	0.069	0.033	17.961	-0.642	-0.642	0.000	0.000	0.000	0.000
95	B	98	NME	0	0.011	0.011	22.769	0.458	0.458	0.000	0.000	0.000	0.000
96	B	106	ACE	0	0.085	0.008	33.001	0.042	0.042	0.000	0.000	0.000	0.000
97	B	107	SER	0	-0.049	-0.039	29.325	-0.117	-0.117	0.000	0.000	0.000	0.000
98	B	108	VAL	0	-0.034	-0.006	23.564	-0.151	-0.151	0.000	0.000	0.000	0.000
99	B	109	ALA	0	0.011	0.024	25.653	0.120	0.120	0.000	0.000	0.000	0.000
100	B	110	GLN	0	-0.050	-0.035	20.625	-0.214	-0.214	0.000	0.000	0.000	0.000
101	B	111	ILE	0	-0.022	-0.001	19.177	0.534	0.534	0.000	0.000	0.000	0.000
102	B	112	GLY	0	0.008	0.012	18.751	-0.771	-0.771	0.000	0.000	0.000	0.000
103	B	113	ILE	0	-0.045	-0.026	15.539	0.696	0.696	0.000	0.000	0.000	0.000
104	B	114	SER	0	-0.009	-0.009	16.637	-0.980	-0.980	0.000	0.000	0.000	0.000
105	B	115	VAL	0	-0.025	-0.014	14.060	0.418	0.418	0.000	0.000	0.000	0.000
106	B	116	GLU	-1	-0.856	-0.920	17.401	-12.466	-12.466	0.000	0.000	0.000	0.000
107	B	117	LEU	0	0.070	0.015	20.771	-0.206	-0.206	0.000	0.000	0.000	0.000
108	B	118	LEU	0	-0.006	-0.020	22.546	0.396	0.396	0.000	0.000	0.000	0.000
109	B	119	ASP	-1	-0.907	-0.948	24.878	-10.351	-10.351	0.000	0.000	0.000	0.000
110	B	120	SER	0	-0.071	-0.044	25.670	0.369	0.369	0.000	0.000	0.000	0.000
111	B	121	MET	0	-0.014	0.005	23.030	0.107	0.107	0.000	0.000	0.000	0.000
112	B	122	ALA	0	-0.046	-0.011	26.909	0.249	0.249	0.000	0.000	0.000	0.000
113	B	123	GLN	0	-0.021	-0.006	30.192	0.459	0.459	0.000	0.000	0.000	0.000
114	B	124	GLN	0	-0.024	-0.001	26.278	0.005	0.005	0.000	0.000	0.000	0.000
115	B	125	THR	0	-0.026	-0.025	30.991	0.197	0.197	0.000	0.000	0.000	0.000
116	B	126	PRO	0	-0.045	-0.002	29.073	-0.002	-0.002	0.000	0.000	0.000	0.000
117	B	127	VAL	0	0.043	0.017	30.980	0.251	0.251	0.000	0.000	0.000	0.000
118	B	128	GLY	0	0.030	0.028	29.939	0.189	0.189	0.000	0.000	0.000	0.000
119	B	129	ASN	0	0.015	-0.003	31.021	0.199	0.199	0.000	0.000	0.000	0.000
120	B	130	ALA	0	0.045	0.039	30.903	-0.095	-0.095	0.000	0.000	0.000	0.000
121	B	131	ALA	0	-0.084	-0.044	31.835	0.039	0.039	0.000	0.000	0.000	0.000
122	B	132	VAL	0	-0.030	-0.023	35.053	0.168	0.168	0.000	0.000	0.000	0.000
123	B	133	SER	0	0.019	0.002	33.044	-0.112	-0.112	0.000	0.000	0.000	0.000
124	B	134	SER	0	0.047	0.014	32.972	-0.248	-0.248	0.000	0.000	0.000	0.000
125	B	135	VAL	0	-0.005	-0.002	35.361	0.268	0.268	0.000	0.000	0.000	0.000
126	B	136	ASP	-1	-0.866	-0.935	37.292	-7.958	-7.958	0.000	0.000	0.000	0.000
127	B	137	SER	0	-0.024	-0.015	39.066	0.193	0.193	0.000	0.000	0.000	0.000
128	B	138	PHE	0	-0.014	0.001	38.460	0.212	0.212	0.000	0.000	0.000	0.000
129	B	139	THR	0	0.017	0.002	42.568	0.238	0.238	0.000	0.000	0.000	0.000
130	B	140	GLN	0	0.022	-0.001	41.032	0.150	0.150	0.000	0.000	0.000	0.000
131	B	141	PHE	0	-0.004	0.006	44.852	0.170	0.170	0.000	0.000	0.000	0.000
132	B	142	THR	0	0.010	0.005	46.779	0.196	0.196	0.000	0.000	0.000	0.000
133	B	143	GLN	0	-0.027	-0.034	46.872	0.125	0.125	0.000	0.000	0.000	0.000
134	B	144	LYS	1	0.962	0.987	47.539	6.651	6.651	0.000	0.000	0.000	0.000
135	B	145	MET	0	-0.014	0.010	50.856	0.122	0.122	0.000	0.000	0.000	0.000
136	B	146	LEU	0	-0.030	-0.027	52.518	0.145	0.145	0.000	0.000	0.000	0.000
137	B	147	ASP	-1	-0.928	-0.951	53.794	-5.606	-5.606	0.000	0.000	0.000	0.000
138	B	148	ASN	0	-0.040	-0.014	54.956	0.171	0.171	0.000	0.000	0.000	0.000
139	B	149	PHE	0	0.008	-0.001	56.748	0.118	0.118	0.000	0.000	0.000	0.000
140	B	150	TYR	0	-0.001	-0.009	58.490	0.135	0.135	0.000	0.000	0.000	0.000
141	B	151	ASN	0	-0.001	0.002	59.163	0.120	0.120	0.000	0.000	0.000	0.000
142	B	152	PHE	0	-0.043	-0.010	61.002	0.095	0.095	0.000	0.000	0.000	0.000
143	B	153	ALA	0	0.001	-0.019	62.796	0.095	0.095	0.000	0.000	0.000	0.000
144	B	154	SER	0	-0.037	-0.011	63.910	0.111	0.111	0.000	0.000	0.000	0.000
145	B	155	SER	0	0.001	-0.005	65.621	0.073	0.073	0.000	0.000	0.000	0.000
146	B	156	PHE	0	-0.045	-0.020	67.542	0.085	0.085	0.000	0.000	0.000	0.000
147	B	157	ALA	0	-0.037	0.003	67.552	0.034	0.034	0.000	0.000	0.000	0.000
148	B	158	VAL	0	0.028	0.019	69.613	0.057	0.057	0.000	0.000	0.000	0.000
149	B	159	SER	0	-0.028	-0.022	72.186	-0.022	-0.022	0.000	0.000	0.000	0.000
150	B	160	GLN	0	0.048	-0.019	73.993	0.057	0.057	0.000	0.000	0.000	0.000
151	B	161	ALA	0	-0.031	-0.012	76.554	0.048	0.048	0.000	0.000	0.000	0.000
152	B	162	GLN	0	-0.019	-0.007	74.506	0.013	0.013	0.000	0.000	0.000	0.000
153	B	163	MET	0	-0.034	0.020	73.914	0.014	0.014	0.000	0.000	0.000	0.000
154	B	164	THR	0	0.001	0.007	78.573	0.049	0.049	0.000	0.000	0.000	0.000
155	B	165	PRO	0	-0.011	-0.025	80.828	-0.029	-0.029	0.000	0.000	0.000	0.000
156	B	166	SER	0	0.058	0.027	79.675	0.042	0.042	0.000	0.000	0.000	0.000
157	B	167	PRO	0	-0.039	-0.029	79.710	-0.051	-0.051	0.000	0.000	0.000	0.000
158	B	168	SER	0	-0.035	-0.006	79.288	-0.029	-0.029	0.000	0.000	0.000	0.000
159	B	169	GLU	-1	-0.934	-0.951	74.974	-4.281	-4.281	0.000	0.000	0.000	0.000
160	B	170	MET	0	-0.025	-0.008	71.464	-0.001	-0.001	0.000	0.000	0.000	0.000
161	B	171	PHE	0	0.063	0.028	70.710	-0.043	-0.043	0.000	0.000	0.000	0.000
162	B	172	ILE	0	-0.019	-0.016	64.112	-0.035	-0.035	0.000	0.000	0.000	0.000
163	B	173	PRO	0	-0.015	-0.005	65.384	0.002	0.002	0.000	0.000	0.000	0.000
164	B	174	ALA	0	0.131	0.052	64.207	-0.082	-0.082	0.000	0.000	0.000	0.000
165	B	175	ASN	0	-0.021	-0.015	61.828	-0.111	-0.111	0.000	0.000	0.000	0.000
166	B	176	VAL	0	0.001	-0.010	60.476	-0.094	-0.094	0.000	0.000	0.000	0.000
167	B	177	VAL	0	0.024	0.023	56.759	-0.109	-0.109	0.000	0.000	0.000	0.000
168	B	178	LEU	0	0.015	0.007	56.156	-0.112	-0.112	0.000	0.000	0.000	0.000
169	B	179	LYS	1	1.015	1.012	55.487	5.052	5.052	0.000	0.000	0.000	0.000
170	B	180	TRP	0	0.003	0.028	50.543	-0.110	-0.110	0.000	0.000	0.000	0.000
171	B	181	TYR	0	0.051	0.030	48.346	-0.192	-0.192	0.000	0.000	0.000	0.000
172	B	182	GLU	-1	-0.895	-0.950	50.752	-5.835	-5.835	0.000	0.000	0.000	0.000
173	B	183	ASN	0	-0.103	-0.088	50.790	-0.128	-0.128	0.000	0.000	0.000	0.000
174	B	184	PHE	0	0.009	0.004	45.015	-0.123	-0.123	0.000	0.000	0.000	0.000
175	B	185	GLN	0	0.029	0.007	46.423	-0.073	-0.073	0.000	0.000	0.000	0.000
176	B	186	ARG	1	0.948	0.989	45.571	6.081	6.081	0.000	0.000	0.000	0.000
177	B	187	ARG	1	0.894	0.949	44.289	6.773	6.773	0.000	0.000	0.000	0.000
178	B	188	LEU	0	-0.007	-0.007	41.578	-0.151	-0.151	0.000	0.000	0.000	0.000
179	B	189	ALA	0	0.004	0.005	41.367	-0.205	-0.205	0.000	0.000	0.000	0.000
180	B	190	GLN	0	-0.077	-0.024	40.657	-0.121	-0.121	0.000	0.000	0.000	0.000
181	B	191	ASN	0	0.025	0.003	39.279	-0.345	-0.345	0.000	0.000	0.000	0.000
182	B	192	PRO	0	0.094	0.055	36.507	0.189	0.189	0.000	0.000	0.000	0.000
183	B	193	LEU	0	-0.050	-0.036	35.934	0.068	0.068	0.000	0.000	0.000	0.000
184	B	194	PHE	0	-0.057	-0.033	40.234	0.102	0.102	0.000	0.000	0.000	0.000
185	B	195	TRP	0	-0.013	0.006	40.417	0.133	0.133	0.000	0.000	0.000	0.000
186	B	196	LYS	1	0.928	0.978	37.888	8.075	8.075	0.000	0.000	0.000	0.000
187	B	197	NME	0	0.008	0.007	42.916	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:-3:ALA )