FMO DATABASE

FMODB ID: N1G9Q

Calculation Name: 3PUF-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3PUF

Chain ID: B

ChEMBL ID:

UniProt ID: O75792

Base Structure: X-ray

Registration Date: 2023-06-19

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	189
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2049730.046239
FMO2-HF: Nuclear repulsion	1973022.372941
FMO2-HF: Total energy	-76707.673297
FMO2-MP2: Total energy	-76933.022438

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:13:MET)

Summations of interaction energy for fragment #1(B:13:MET)

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.
-3.463	0.045	0.805	-1.517	-2.796	-0.008

Interaction energy analysis for fragmet #1(B:13:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.008 / q_NPA : -0.010

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	15	GLN	0	-0.008	-0.013	2.708	-3.506	-0.253	0.805	-1.490	-2.568	-0.008
4	B	16	HIS	0	-0.039	-0.039	3.992	1.318	1.573	0.000	-0.027	-0.228	0.000
5	B	17	VAL	0	0.035	0.028	6.623	-0.194	-0.194	0.000	0.000	0.000	0.000
6	B	18	PHE	0	0.003	-0.014	8.396	0.190	0.190	0.000	0.000	0.000	0.000
7	B	19	LEU	0	0.009	0.012	11.971	-0.042	-0.042	0.000	0.000	0.000	0.000
8	B	20	VAL	0	-0.012	-0.002	13.806	0.056	0.056	0.000	0.000	0.000	0.000
9	B	21	SER	0	0.020	0.000	16.754	0.005	0.005	0.000	0.000	0.000	0.000
10	B	22	GLU	-1	-0.935	-0.969	19.483	-0.251	-0.251	0.000	0.000	0.000	0.000
11	B	23	TYR	0	-0.009	-0.007	20.849	-0.015	-0.015	0.000	0.000	0.000	0.000
12	B	24	LEU	0	-0.054	-0.005	16.512	-0.006	-0.006	0.000	0.000	0.000	0.000
13	B	35	LEU	0	-0.002	-0.010	14.417	0.015	0.015	0.000	0.000	0.000	0.000
14	B	36	MET	0	-0.037	-0.001	13.109	-0.031	-0.031	0.000	0.000	0.000	0.000
15	B	37	PHE	0	0.012	0.004	9.275	-0.001	-0.001	0.000	0.000	0.000	0.000
16	B	38	VAL	0	-0.013	-0.013	13.361	0.068	0.068	0.000	0.000	0.000	0.000
17	B	39	LYS	1	0.941	0.977	16.449	-0.469	-0.469	0.000	0.000	0.000	0.000
18	B	40	LEU	0	-0.009	-0.009	17.892	0.001	0.001	0.000	0.000	0.000	0.000
19	B	41	VAL	0	0.031	0.023	21.484	0.016	0.016	0.000	0.000	0.000	0.000
20	B	42	ASN	0	-0.008	-0.006	23.266	-0.035	-0.035	0.000	0.000	0.000	0.000
21	B	43	PRO	0	-0.015	-0.010	24.999	0.003	0.003	0.000	0.000	0.000	0.000
22	B	44	CYS	0	-0.057	0.005	28.229	0.003	0.003	0.000	0.000	0.000	0.000
23	B	45	SER	0	0.033	0.002	26.306	0.002	0.002	0.000	0.000	0.000	0.000
24	B	46	GLY	0	0.006	0.020	27.907	0.006	0.006	0.000	0.000	0.000	0.000
25	B	47	GLU	-1	-0.935	-0.966	24.015	0.237	0.237	0.000	0.000	0.000	0.000
26	B	48	GLY	0	-0.037	-0.033	20.759	-0.007	-0.007	0.000	0.000	0.000	0.000
27	B	49	ALA	0	0.007	0.002	19.142	0.001	0.001	0.000	0.000	0.000	0.000
28	B	50	ILE	0	-0.039	-0.022	12.893	0.014	0.014	0.000	0.000	0.000	0.000
29	B	51	TYR	0	0.051	0.023	16.376	-0.038	-0.038	0.000	0.000	0.000	0.000
30	B	52	LEU	0	-0.030	-0.002	12.902	0.019	0.019	0.000	0.000	0.000	0.000
31	B	53	PHE	0	-0.003	0.001	16.143	-0.015	-0.015	0.000	0.000	0.000	0.000
32	B	54	ASN	0	0.029	-0.009	17.554	-0.017	-0.017	0.000	0.000	0.000	0.000
33	B	55	MET	0	0.047	0.008	18.937	0.020	0.020	0.000	0.000	0.000	0.000
34	B	56	CYS	0	-0.006	0.001	21.362	0.011	0.011	0.000	0.000	0.000	0.000
35	B	57	LEU	0	0.015	0.006	23.276	0.004	0.004	0.000	0.000	0.000	0.000
36	B	58	GLN	0	-0.047	-0.021	24.135	0.014	0.014	0.000	0.000	0.000	0.000
37	B	59	GLN	0	0.027	0.021	22.480	-0.005	-0.005	0.000	0.000	0.000	0.000
38	B	60	LEU	0	0.026	0.007	21.438	0.002	0.002	0.000	0.000	0.000	0.000
39	B	61	PHE	0	-0.022	-0.011	18.315	-0.015	-0.015	0.000	0.000	0.000	0.000
40	B	62	GLU	-1	-0.831	-0.910	19.189	0.040	0.040	0.000	0.000	0.000	0.000
41	B	63	VAL	0	-0.043	-0.027	13.304	-0.039	-0.039	0.000	0.000	0.000	0.000
42	B	64	LYS	1	0.989	1.009	16.733	0.007	0.007	0.000	0.000	0.000	0.000
43	B	65	VAL	0	-0.044	-0.036	13.863	-0.036	-0.036	0.000	0.000	0.000	0.000
44	B	66	PHE	0	0.012	0.024	16.321	0.029	0.029	0.000	0.000	0.000	0.000
45	B	67	LYS	1	0.851	0.917	16.070	-0.063	-0.063	0.000	0.000	0.000	0.000
46	B	68	GLU	-1	-0.802	-0.891	18.283	-0.048	-0.048	0.000	0.000	0.000	0.000
47	B	69	LYS	1	0.911	0.930	19.432	-0.149	-0.149	0.000	0.000	0.000	0.000
48	B	70	HIS	0	-0.004	-0.005	19.781	-0.011	-0.011	0.000	0.000	0.000	0.000
49	B	71	HIS	0	0.050	0.030	17.270	-0.053	-0.053	0.000	0.000	0.000	0.000
50	B	72	SER	0	-0.080	-0.040	13.884	0.049	0.049	0.000	0.000	0.000	0.000
51	B	73	TRP	0	-0.009	-0.013	11.202	-0.049	-0.049	0.000	0.000	0.000	0.000
52	B	74	PHE	0	0.041	0.012	12.126	-0.049	-0.049	0.000	0.000	0.000	0.000
53	B	75	ILE	0	0.001	0.005	7.804	0.091	0.091	0.000	0.000	0.000	0.000
54	B	76	ASN	0	0.008	0.013	10.262	-0.111	-0.111	0.000	0.000	0.000	0.000
55	B	77	GLN	0	0.005	0.010	11.602	0.126	0.126	0.000	0.000	0.000	0.000
56	B	78	SER	0	0.000	-0.007	7.707	-0.286	-0.286	0.000	0.000	0.000	0.000
57	B	79	VAL	0	0.046	0.017	9.114	0.167	0.167	0.000	0.000	0.000	0.000
58	B	80	GLN	0	-0.023	0.003	6.341	-0.768	-0.768	0.000	0.000	0.000	0.000
59	B	81	SER	0	0.013	-0.017	9.136	0.123	0.123	0.000	0.000	0.000	0.000
60	B	82	GLY	0	-0.014	0.006	10.754	0.062	0.062	0.000	0.000	0.000	0.000
61	B	83	GLY	0	0.100	0.044	12.408	0.044	0.044	0.000	0.000	0.000	0.000
62	B	84	LEU	0	-0.096	-0.039	11.626	0.041	0.041	0.000	0.000	0.000	0.000
63	B	85	LEU	0	0.028	0.039	12.230	-0.131	-0.131	0.000	0.000	0.000	0.000
64	B	86	HIS	0	0.025	0.002	10.641	0.085	0.085	0.000	0.000	0.000	0.000
65	B	87	PHE	0	0.036	0.014	13.858	-0.068	-0.068	0.000	0.000	0.000	0.000
66	B	88	ALA	0	-0.001	0.007	15.120	0.043	0.043	0.000	0.000	0.000	0.000
67	B	89	THR	0	0.045	0.017	17.114	-0.021	-0.021	0.000	0.000	0.000	0.000
68	B	90	PRO	0	-0.019	-0.008	20.943	0.020	0.020	0.000	0.000	0.000	0.000
69	B	91	VAL	0	0.038	0.024	22.568	0.006	0.006	0.000	0.000	0.000	0.000
70	B	92	ASP	-1	-0.884	-0.940	25.243	-0.003	-0.003	0.000	0.000	0.000	0.000
71	B	93	PRO	0	0.025	-0.014	27.253	0.010	0.010	0.000	0.000	0.000	0.000
72	B	94	LEU	0	0.007	0.002	28.544	0.011	0.011	0.000	0.000	0.000	0.000
73	B	95	PHE	0	0.021	0.017	28.922	0.005	0.005	0.000	0.000	0.000	0.000
74	B	96	LEU	0	0.022	0.009	24.082	0.006	0.006	0.000	0.000	0.000	0.000
75	B	97	LEU	0	-0.008	-0.006	28.692	0.008	0.008	0.000	0.000	0.000	0.000
76	B	98	LEU	0	0.002	0.000	31.576	0.003	0.003	0.000	0.000	0.000	0.000
77	B	99	HIS	0	-0.006	0.015	30.121	0.008	0.008	0.000	0.000	0.000	0.000
78	B	100	TYR	0	-0.048	-0.052	27.450	0.003	0.003	0.000	0.000	0.000	0.000
79	B	101	LEU	0	-0.006	0.001	33.325	-0.001	-0.001	0.000	0.000	0.000	0.000
80	B	102	ILE	0	-0.013	-0.012	35.517	-0.002	-0.002	0.000	0.000	0.000	0.000
81	B	103	LYS	1	0.927	0.967	30.747	-0.129	-0.129	0.000	0.000	0.000	0.000
82	B	104	ALA	0	0.044	0.020	36.780	0.001	0.001	0.000	0.000	0.000	0.000
83	B	105	ASP	-1	-0.955	-0.986	39.003	0.055	0.055	0.000	0.000	0.000	0.000
84	B	106	LYS	1	0.806	0.908	39.628	-0.074	-0.074	0.000	0.000	0.000	0.000
85	B	107	GLU	-1	-0.975	-0.965	41.029	0.075	0.075	0.000	0.000	0.000	0.000
86	B	108	GLY	0	0.110	0.053	43.037	-0.001	-0.001	0.000	0.000	0.000	0.000
87	B	109	LYS	1	0.818	0.894	45.694	-0.047	-0.047	0.000	0.000	0.000	0.000
88	B	110	PHE	0	-0.044	-0.042	44.330	0.001	0.001	0.000	0.000	0.000	0.000
89	B	111	GLN	0	0.121	0.092	40.537	0.001	0.001	0.000	0.000	0.000	0.000
90	B	112	PRO	0	0.018	0.031	39.562	-0.004	-0.004	0.000	0.000	0.000	0.000
91	B	113	LEU	0	0.053	0.001	33.452	0.005	0.005	0.000	0.000	0.000	0.000
92	B	114	ASP	-1	-0.932	-0.971	34.156	0.071	0.071	0.000	0.000	0.000	0.000
93	B	115	GLN	0	-0.002	-0.009	34.769	0.005	0.005	0.000	0.000	0.000	0.000
94	B	116	VAL	0	-0.043	0.002	35.224	0.004	0.004	0.000	0.000	0.000	0.000
95	B	117	VAL	0	-0.065	-0.035	29.472	0.006	0.006	0.000	0.000	0.000	0.000
96	B	118	VAL	0	0.033	0.023	31.038	0.004	0.004	0.000	0.000	0.000	0.000
97	B	119	ASP	-1	-0.808	-0.932	27.122	0.176	0.176	0.000	0.000	0.000	0.000
98	B	120	ASN	0	-0.027	-0.010	27.479	0.002	0.002	0.000	0.000	0.000	0.000
99	B	121	VAL	0	-0.015	0.011	24.568	0.019	0.019	0.000	0.000	0.000	0.000
100	B	122	PHE	0	-0.033	-0.013	21.241	0.038	0.038	0.000	0.000	0.000	0.000
101	B	123	PRO	0	0.064	0.020	22.303	-0.023	-0.023	0.000	0.000	0.000	0.000
102	B	124	ASN	0	-0.037	-0.024	19.511	-0.034	-0.034	0.000	0.000	0.000	0.000
103	B	125	CYS	0	0.008	0.015	22.664	-0.021	-0.021	0.000	0.000	0.000	0.000
104	B	126	ILE	0	0.062	0.018	25.142	-0.016	-0.016	0.000	0.000	0.000	0.000
105	B	127	LEU	0	-0.040	-0.024	20.743	-0.014	-0.014	0.000	0.000	0.000	0.000
106	B	128	LEU	0	-0.010	0.000	25.202	-0.014	-0.014	0.000	0.000	0.000	0.000
107	B	129	LEU	0	0.032	0.018	27.739	-0.010	-0.010	0.000	0.000	0.000	0.000
108	B	130	LYS	1	0.871	0.939	27.578	-0.039	-0.039	0.000	0.000	0.000	0.000
109	B	131	LEU	0	0.018	0.031	26.161	-0.009	-0.009	0.000	0.000	0.000	0.000
110	B	132	PRO	0	-0.009	0.004	28.365	0.002	0.002	0.000	0.000	0.000	0.000
111	B	133	GLY	0	-0.020	-0.013	31.545	-0.002	-0.002	0.000	0.000	0.000	0.000
112	B	134	LEU	0	0.059	0.019	32.145	0.000	0.000	0.000	0.000	0.000	0.000
113	B	135	GLU	-1	-0.771	-0.833	34.766	0.021	0.021	0.000	0.000	0.000	0.000
114	B	136	LYS	1	0.977	0.961	37.893	0.014	0.014	0.000	0.000	0.000	0.000
115	B	137	LEU	0	-0.007	0.008	31.717	-0.001	-0.001	0.000	0.000	0.000	0.000
116	B	138	LEU	0	0.065	0.024	35.706	0.001	0.001	0.000	0.000	0.000	0.000
117	B	139	HIS	0	-0.042	0.010	37.844	-0.001	-0.001	0.000	0.000	0.000	0.000
118	B	140	HIS	0	-0.060	-0.031	38.098	0.001	0.001	0.000	0.000	0.000	0.000
119	B	141	VAL	0	0.031	0.017	36.569	0.000	0.000	0.000	0.000	0.000	0.000
120	B	142	THR	0	-0.051	-0.038	39.020	0.005	0.005	0.000	0.000	0.000	0.000
121	B	143	GLU	-1	-0.914	-0.952	41.776	0.021	0.021	0.000	0.000	0.000	0.000
122	B	144	GLU	-1	-0.858	-0.953	43.308	0.023	0.023	0.000	0.000	0.000	0.000
123	B	145	LYS	1	0.857	0.932	45.181	-0.030	-0.030	0.000	0.000	0.000	0.000
124	B	146	GLY	0	0.047	0.001	46.047	0.003	0.003	0.000	0.000	0.000	0.000
125	B	147	ASN	0	-0.001	-0.020	47.589	-0.003	-0.003	0.000	0.000	0.000	0.000
126	B	148	PRO	0	0.024	-0.008	46.698	0.002	0.002	0.000	0.000	0.000	0.000
127	B	149	GLU	-1	-0.936	-0.948	47.625	0.016	0.016	0.000	0.000	0.000	0.000
128	B	150	ILE	0	-0.032	-0.010	46.356	0.000	0.000	0.000	0.000	0.000	0.000
129	B	151	ASP	-1	-0.905	-0.969	42.595	0.028	0.028	0.000	0.000	0.000	0.000
130	B	152	ASN	0	-0.088	-0.050	41.321	-0.001	-0.001	0.000	0.000	0.000	0.000
131	B	153	LYN	0	-0.043	0.038	42.006	0.001	0.001	0.000	0.000	0.000	0.000
132	B	154	LYS	1	0.834	0.919	40.837	-0.019	-0.019	0.000	0.000	0.000	0.000
133	B	155	TYR	0	-0.018	-0.018	41.092	0.003	0.003	0.000	0.000	0.000	0.000
134	B	156	TYR	0	-0.003	-0.042	38.922	-0.003	-0.003	0.000	0.000	0.000	0.000
135	B	157	LYS	1	0.925	0.967	41.834	-0.044	-0.044	0.000	0.000	0.000	0.000
136	B	158	TYR	0	0.029	0.014	39.267	-0.003	-0.003	0.000	0.000	0.000	0.000
137	B	159	SER	0	-0.001	0.016	41.668	0.000	0.000	0.000	0.000	0.000	0.000
138	B	160	LYS	1	0.952	1.002	42.125	-0.045	-0.045	0.000	0.000	0.000	0.000
139	B	161	GLU	-1	-0.909	-0.964	43.959	0.020	0.020	0.000	0.000	0.000	0.000
140	B	162	LYS	1	0.879	0.944	43.139	-0.023	-0.023	0.000	0.000	0.000	0.000
141	B	163	THR	0	0.019	-0.015	38.433	-0.002	-0.002	0.000	0.000	0.000	0.000
142	B	164	LEU	0	0.011	0.009	40.346	-0.001	-0.001	0.000	0.000	0.000	0.000
143	B	165	LYS	1	0.958	0.997	42.563	-0.017	-0.017	0.000	0.000	0.000	0.000
144	B	166	TRP	0	-0.022	-0.011	33.303	-0.003	-0.003	0.000	0.000	0.000	0.000
145	B	167	LEU	0	0.006	-0.017	35.908	-0.003	-0.003	0.000	0.000	0.000	0.000
146	B	168	GLU	-1	-0.889	-0.942	38.984	0.006	0.006	0.000	0.000	0.000	0.000
147	B	169	LYS	1	0.912	0.952	39.967	0.000	0.000	0.000	0.000	0.000	0.000
148	B	170	LYS	1	0.843	0.927	32.354	0.003	0.003	0.000	0.000	0.000	0.000
149	B	171	VAL	0	0.070	0.042	36.332	-0.004	-0.004	0.000	0.000	0.000	0.000
150	B	172	ASN	0	0.043	0.020	38.492	-0.003	-0.003	0.000	0.000	0.000	0.000
151	B	173	GLN	0	-0.019	0.001	34.754	-0.001	-0.001	0.000	0.000	0.000	0.000
152	B	174	THR	0	-0.030	-0.021	33.059	-0.004	-0.004	0.000	0.000	0.000	0.000
153	B	175	VAL	0	0.047	0.016	35.575	-0.005	-0.005	0.000	0.000	0.000	0.000
154	B	176	ALA	0	-0.037	-0.013	38.407	-0.003	-0.003	0.000	0.000	0.000	0.000
155	B	177	ALA	0	0.011	0.006	33.348	-0.005	-0.005	0.000	0.000	0.000	0.000
156	B	178	LEU	0	0.004	0.010	34.080	-0.007	-0.007	0.000	0.000	0.000	0.000
157	B	179	LYS	1	0.959	0.983	35.821	0.021	0.021	0.000	0.000	0.000	0.000
158	B	180	THR	0	-0.061	-0.038	35.720	-0.002	-0.002	0.000	0.000	0.000	0.000
159	B	181	ASN	0	-0.054	-0.036	31.085	-0.012	-0.012	0.000	0.000	0.000	0.000
160	B	182	ASN	0	-0.076	-0.016	33.806	-0.007	-0.007	0.000	0.000	0.000	0.000
161	B	183	VAL	0	0.003	0.006	32.417	-0.001	-0.001	0.000	0.000	0.000	0.000
162	B	184	ASN	0	-0.001	0.013	34.635	-0.002	-0.002	0.000	0.000	0.000	0.000
163	B	205	GLU	-1	-0.981	-1.005	45.224	-0.009	-0.009	0.000	0.000	0.000	0.000
164	B	206	GLU	-1	-0.934	-0.972	44.566	0.008	0.008	0.000	0.000	0.000	0.000
165	B	207	ASP	-1	-0.851	-0.935	42.715	-0.010	-0.010	0.000	0.000	0.000	0.000
166	B	208	TYR	0	0.014	-0.010	37.035	0.001	0.001	0.000	0.000	0.000	0.000
167	B	209	ILE	0	-0.008	0.005	39.379	0.001	0.001	0.000	0.000	0.000	0.000
168	B	210	ARG	1	0.942	0.966	40.292	-0.013	-0.013	0.000	0.000	0.000	0.000
169	B	211	TYR	0	-0.008	0.015	32.315	0.006	0.006	0.000	0.000	0.000	0.000
170	B	212	ALA	0	0.009	-0.006	35.660	0.002	0.002	0.000	0.000	0.000	0.000
171	B	213	HIS	0	-0.075	-0.035	35.643	0.001	0.001	0.000	0.000	0.000	0.000
172	B	214	GLY	0	0.057	0.027	35.468	0.005	0.005	0.000	0.000	0.000	0.000
173	B	215	LEU	0	-0.011	0.013	29.548	0.005	0.005	0.000	0.000	0.000	0.000
174	B	216	ILE	0	-0.004	-0.016	31.061	0.004	0.004	0.000	0.000	0.000	0.000
175	B	217	SER	0	-0.055	-0.036	32.657	0.006	0.006	0.000	0.000	0.000	0.000
176	B	218	ASP	-1	-0.906	-0.958	28.150	0.067	0.067	0.000	0.000	0.000	0.000
177	B	219	TYR	0	-0.145	-0.094	25.107	0.005	0.005	0.000	0.000	0.000	0.000
178	B	220	ILE	0	-0.047	-0.021	29.768	0.003	0.003	0.000	0.000	0.000	0.000
179	B	221	PRO	0	0.043	0.029	32.916	0.002	0.002	0.000	0.000	0.000	0.000
180	B	222	LYS	1	0.901	0.926	34.074	-0.071	-0.071	0.000	0.000	0.000	0.000
181	B	223	GLU	-1	-0.904	-0.967	36.484	0.081	0.081	0.000	0.000	0.000	0.000
182	B	224	LEU	0	-0.033	-0.017	36.624	-0.006	-0.006	0.000	0.000	0.000	0.000
183	B	225	SER	0	0.012	0.011	36.639	-0.008	-0.008	0.000	0.000	0.000	0.000
184	B	226	ASP	-1	-0.767	-0.875	38.621	0.050	0.050	0.000	0.000	0.000	0.000
185	B	227	ASP	-1	-0.975	-1.000	42.097	0.042	0.042	0.000	0.000	0.000	0.000
186	B	228	LEU	0	0.016	0.004	38.189	-0.003	-0.003	0.000	0.000	0.000	0.000
187	B	229	SER	0	-0.083	-0.029	42.259	-0.003	-0.003	0.000	0.000	0.000	0.000
188	B	230	LYS	1	0.900	0.950	43.796	-0.046	-0.046	0.000	0.000	0.000	0.000
189	B	231	TYR	0	-0.030	0.010	44.909	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:13:MET)