FMO DATABASE

FMODB ID: NN3YQ

Calculation Name: 4IV1-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4IV1

Chain ID: B

ChEMBL ID:

UniProt ID: Q6PN23

Base Structure: X-ray

Registration Date: 2023-09-20

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	207
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2367619.498672
FMO2-HF: Nuclear repulsion	2286409.166622
FMO2-HF: Total energy	-81210.33205
FMO2-MP2: Total energy	-81449.589338

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:ASP)

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

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.
-63.828	-56.952	1.605	-3.953	-4.526	0.03

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.918 / q_NPA : -0.970

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	ILE	0	-0.026	-0.009	2.696	-22.484	-16.702	1.475	-3.573	-3.683	0.030
4	B	15	LEU	0	0.055	0.045	3.423	10.901	11.972	0.131	-0.380	-0.821	0.000
5	B	16	THR	0	0.014	0.000	5.649	-7.834	-7.811	-0.001	0.000	-0.022	0.000
6	B	17	THR	0	-0.023	0.001	8.519	0.159	0.159	0.000	0.000	0.000	0.000
7	B	18	ARG	1	0.916	0.946	11.178	-19.606	-19.606	0.000	0.000	0.000	0.000
8	B	19	ASN	0	-0.018	0.000	14.201	-0.523	-0.523	0.000	0.000	0.000	0.000
9	B	20	GLY	0	0.069	0.049	17.639	-0.593	-0.593	0.000	0.000	0.000	0.000
10	B	21	HIS	0	-0.028	-0.026	18.999	1.235	1.235	0.000	0.000	0.000	0.000
11	B	22	THR	0	-0.048	-0.030	18.823	-0.280	-0.280	0.000	0.000	0.000	0.000
12	B	23	THR	0	0.025	-0.007	13.506	0.069	0.069	0.000	0.000	0.000	0.000
13	B	24	SER	0	-0.064	-0.037	13.191	-1.182	-1.182	0.000	0.000	0.000	0.000
14	B	25	THR	0	0.040	0.015	8.831	0.788	0.788	0.000	0.000	0.000	0.000
15	B	26	THR	0	-0.010	-0.001	8.550	-1.746	-1.746	0.000	0.000	0.000	0.000
16	B	27	GLN	0	0.053	0.013	7.294	5.984	5.984	0.000	0.000	0.000	0.000
17	B	28	SER	0	0.006	0.009	7.716	0.411	0.411	0.000	0.000	0.000	0.000
18	B	29	SER	0	-0.015	0.005	6.574	-4.779	-4.779	0.000	0.000	0.000	0.000
19	B	30	VAL	0	0.031	0.002	7.123	2.962	2.962	0.000	0.000	0.000	0.000
20	B	31	GLY	0	0.039	0.034	7.042	-1.371	-1.371	0.000	0.000	0.000	0.000
21	B	32	VAL	0	-0.023	-0.008	7.866	-1.696	-1.696	0.000	0.000	0.000	0.000
22	B	33	THR	0	0.001	0.007	10.794	0.242	0.242	0.000	0.000	0.000	0.000
23	B	34	TYR	0	0.006	0.004	12.053	0.160	0.160	0.000	0.000	0.000	0.000
24	B	35	GLY	0	0.009	-0.009	16.457	-0.364	-0.364	0.000	0.000	0.000	0.000
25	B	36	TYR	0	-0.004	-0.021	19.996	-0.221	-0.221	0.000	0.000	0.000	0.000
26	B	37	SER	0	0.030	0.012	21.076	-0.383	-0.383	0.000	0.000	0.000	0.000
27	B	38	THR	0	-0.016	-0.005	16.886	0.296	0.296	0.000	0.000	0.000	0.000
28	B	39	GLN	0	-0.038	-0.017	19.098	0.289	0.289	0.000	0.000	0.000	0.000
29	B	40	GLU	-1	-0.813	-0.922	21.822	12.626	12.626	0.000	0.000	0.000	0.000
30	B	41	ASP	-1	-0.841	-0.876	24.946	10.399	10.399	0.000	0.000	0.000	0.000
31	B	42	HIS	0	0.020	0.007	28.493	0.243	0.243	0.000	0.000	0.000	0.000
32	B	43	VAL	0	0.015	0.013	28.227	-0.154	-0.154	0.000	0.000	0.000	0.000
33	B	44	SER	0	-0.023	-0.020	31.237	-0.091	-0.091	0.000	0.000	0.000	0.000
34	B	45	GLY	0	-0.008	-0.012	34.656	-0.039	-0.039	0.000	0.000	0.000	0.000
35	B	46	PRO	0	0.005	-0.020	37.163	-0.065	-0.065	0.000	0.000	0.000	0.000
36	B	47	ASN	0	-0.032	-0.018	37.421	-0.046	-0.046	0.000	0.000	0.000	0.000
37	B	48	THR	0	0.009	-0.013	36.960	-0.083	-0.083	0.000	0.000	0.000	0.000
38	B	49	SER	0	-0.058	-0.024	39.983	-0.104	-0.104	0.000	0.000	0.000	0.000
39	B	50	GLY	0	0.004	0.007	38.624	-0.135	-0.135	0.000	0.000	0.000	0.000
40	B	51	LEU	0	-0.016	-0.004	39.397	0.009	0.009	0.000	0.000	0.000	0.000
41	B	52	GLU	-1	-0.839	-0.870	34.126	8.745	8.745	0.000	0.000	0.000	0.000
42	B	53	THR	0	-0.015	-0.004	33.755	0.108	0.108	0.000	0.000	0.000	0.000
43	B	54	ARG	1	0.831	0.877	22.556	-12.574	-12.574	0.000	0.000	0.000	0.000
44	B	55	VAL	0	0.005	0.005	29.219	-0.126	-0.126	0.000	0.000	0.000	0.000
45	B	56	VAL	0	0.048	0.008	24.764	0.273	0.273	0.000	0.000	0.000	0.000
46	B	57	GLN	0	-0.012	-0.006	25.111	0.474	0.474	0.000	0.000	0.000	0.000
47	B	58	ALA	0	-0.006	-0.009	26.871	0.035	0.035	0.000	0.000	0.000	0.000
48	B	59	GLU	-1	-0.812	-0.851	21.986	13.272	13.272	0.000	0.000	0.000	0.000
49	B	60	ARG	1	0.908	0.949	20.643	-12.581	-12.581	0.000	0.000	0.000	0.000
50	B	61	PHE	0	-0.006	-0.012	14.893	-0.408	-0.408	0.000	0.000	0.000	0.000
51	B	62	PHE	0	-0.055	-0.018	20.815	-0.576	-0.576	0.000	0.000	0.000	0.000
52	B	63	LYS	1	0.899	0.929	19.603	-15.215	-15.215	0.000	0.000	0.000	0.000
53	B	64	LYS	1	0.963	0.981	23.973	-11.472	-11.472	0.000	0.000	0.000	0.000
54	B	65	HIS	0	-0.032	0.003	24.771	0.409	0.409	0.000	0.000	0.000	0.000
55	B	66	LEU	0	-0.062	-0.030	23.497	-0.295	-0.295	0.000	0.000	0.000	0.000
56	B	67	PHE	0	0.080	0.017	25.275	-0.412	-0.412	0.000	0.000	0.000	0.000
57	B	68	ASP	-1	-0.845	-0.917	27.086	11.465	11.465	0.000	0.000	0.000	0.000
58	B	69	TRP	0	0.008	0.005	21.263	-0.221	-0.221	0.000	0.000	0.000	0.000
59	B	70	THR	0	-0.040	-0.071	27.422	0.282	0.282	0.000	0.000	0.000	0.000
60	B	71	PRO	0	0.011	-0.011	29.703	0.022	0.022	0.000	0.000	0.000	0.000
61	B	72	ASP	-1	-0.862	-0.886	30.895	9.377	9.377	0.000	0.000	0.000	0.000
62	B	73	LYS	1	0.862	0.956	30.216	-10.277	-10.277	0.000	0.000	0.000	0.000
63	B	74	ALA	0	0.050	0.015	30.668	0.259	0.259	0.000	0.000	0.000	0.000
64	B	75	PHE	0	0.003	-0.003	28.157	0.183	0.183	0.000	0.000	0.000	0.000
65	B	76	GLY	0	-0.002	0.001	29.301	-0.346	-0.346	0.000	0.000	0.000	0.000
66	B	77	HIS	0	-0.046	-0.017	29.819	-0.304	-0.304	0.000	0.000	0.000	0.000
67	B	78	LEU	0	-0.023	-0.019	29.165	0.429	0.429	0.000	0.000	0.000	0.000
68	B	79	GLU	-1	-0.852	-0.908	28.202	9.922	9.922	0.000	0.000	0.000	0.000
69	B	80	LYS	1	0.895	0.936	28.277	-9.169	-9.169	0.000	0.000	0.000	0.000
70	B	81	LEU	0	-0.034	-0.021	25.910	-0.241	-0.241	0.000	0.000	0.000	0.000
71	B	82	GLU	-1	-0.885	-0.934	28.289	9.562	9.562	0.000	0.000	0.000	0.000
72	B	83	LEU	0	-0.070	-0.008	24.761	0.060	0.060	0.000	0.000	0.000	0.000
73	B	84	PRO	0	0.017	-0.004	28.866	-0.133	-0.133	0.000	0.000	0.000	0.000
74	B	85	THR	0	0.024	0.001	28.437	-0.299	-0.299	0.000	0.000	0.000	0.000
75	B	86	ASP	-1	-0.926	-0.964	31.003	9.011	9.011	0.000	0.000	0.000	0.000
76	B	87	HIS	0	-0.010	0.013	26.618	0.015	0.015	0.000	0.000	0.000	0.000
77	B	88	LYS	1	0.955	0.968	31.283	-9.215	-9.215	0.000	0.000	0.000	0.000
78	B	89	GLY	0	0.023	0.006	30.002	-0.049	-0.049	0.000	0.000	0.000	0.000
79	B	90	VAL	0	0.014	-0.007	29.130	-0.192	-0.192	0.000	0.000	0.000	0.000
80	B	91	TYR	0	-0.017	-0.042	27.902	-0.262	-0.262	0.000	0.000	0.000	0.000
81	B	92	GLY	0	0.025	0.011	30.036	-0.199	-0.199	0.000	0.000	0.000	0.000
82	B	93	HIS	0	0.045	0.029	32.853	-0.206	-0.206	0.000	0.000	0.000	0.000
83	B	94	LEU	0	-0.025	-0.008	30.679	-0.228	-0.228	0.000	0.000	0.000	0.000
84	B	95	VAL	0	0.008	-0.004	33.010	-0.222	-0.222	0.000	0.000	0.000	0.000
85	B	96	ASP	-1	-0.920	-0.957	35.616	8.004	8.004	0.000	0.000	0.000	0.000
86	B	97	SER	0	-0.055	-0.024	37.877	-0.281	-0.281	0.000	0.000	0.000	0.000
87	B	98	PHE	0	-0.006	0.001	36.544	-0.092	-0.092	0.000	0.000	0.000	0.000
88	B	99	ALA	0	-0.030	-0.002	38.624	0.064	0.064	0.000	0.000	0.000	0.000
89	B	100	TYR	0	-0.055	-0.030	37.324	-0.017	-0.017	0.000	0.000	0.000	0.000
90	B	101	MET	0	-0.016	-0.012	30.984	0.060	0.060	0.000	0.000	0.000	0.000
91	B	102	ARG	1	0.813	0.906	27.735	-10.747	-10.747	0.000	0.000	0.000	0.000
92	B	103	ASN	0	0.002	0.019	25.400	-0.518	-0.518	0.000	0.000	0.000	0.000
93	B	104	GLY	0	0.088	0.064	23.242	-0.270	-0.270	0.000	0.000	0.000	0.000
94	B	105	TRP	0	-0.020	-0.021	21.619	-0.191	-0.191	0.000	0.000	0.000	0.000
95	B	106	ASP	-1	-0.754	-0.839	15.336	20.972	20.972	0.000	0.000	0.000	0.000
96	B	107	VAL	0	-0.004	-0.021	17.516	-0.432	-0.432	0.000	0.000	0.000	0.000
97	B	108	GLU	-1	-0.822	-0.902	12.463	24.672	24.672	0.000	0.000	0.000	0.000
98	B	109	VAL	0	-0.018	-0.008	16.279	-1.194	-1.194	0.000	0.000	0.000	0.000
99	B	110	SER	0	-0.042	-0.025	16.840	0.884	0.884	0.000	0.000	0.000	0.000
100	B	111	ALA	0	0.033	-0.001	17.735	-1.170	-1.170	0.000	0.000	0.000	0.000
101	B	112	VAL	0	-0.006	-0.012	17.429	0.556	0.556	0.000	0.000	0.000	0.000
102	B	113	GLY	0	0.052	0.027	19.281	-0.915	-0.915	0.000	0.000	0.000	0.000
103	B	114	ASN	0	-0.034	-0.023	18.805	0.408	0.408	0.000	0.000	0.000	0.000
104	B	115	GLN	0	0.054	0.008	16.488	-0.361	-0.361	0.000	0.000	0.000	0.000
105	B	116	PHE	0	-0.047	-0.022	18.428	-0.076	-0.076	0.000	0.000	0.000	0.000
106	B	117	ASN	0	-0.028	-0.005	21.368	-0.286	-0.286	0.000	0.000	0.000	0.000
107	B	118	GLY	0	0.030	0.013	21.370	0.620	0.620	0.000	0.000	0.000	0.000
108	B	119	GLY	0	0.045	0.024	22.407	-0.308	-0.308	0.000	0.000	0.000	0.000
109	B	120	CYS	0	-0.114	-0.072	20.397	0.970	0.970	0.000	0.000	0.000	0.000
110	B	121	LEU	0	0.048	0.038	20.312	-0.719	-0.719	0.000	0.000	0.000	0.000
111	B	122	LEU	0	0.012	0.009	19.927	0.807	0.807	0.000	0.000	0.000	0.000
112	B	123	VAL	0	-0.009	-0.010	18.782	-0.487	-0.487	0.000	0.000	0.000	0.000
113	B	124	ALA	0	0.041	0.002	20.057	0.523	0.523	0.000	0.000	0.000	0.000
114	B	125	MET	0	-0.028	0.013	21.081	-0.265	-0.265	0.000	0.000	0.000	0.000
115	B	126	VAL	0	-0.003	-0.018	23.522	-0.019	-0.019	0.000	0.000	0.000	0.000
116	B	127	PRO	0	-0.003	0.005	26.675	-0.085	-0.085	0.000	0.000	0.000	0.000
117	B	128	GLU	-1	-0.841	-0.910	29.199	9.075	9.075	0.000	0.000	0.000	0.000
118	B	129	TRP	0	-0.011	-0.004	30.463	0.064	0.064	0.000	0.000	0.000	0.000
119	B	130	LYS	1	0.892	0.936	32.864	-8.855	-8.855	0.000	0.000	0.000	0.000
120	B	131	GLU	-1	-0.928	-0.962	34.475	9.047	9.047	0.000	0.000	0.000	0.000
121	B	132	PHE	0	-0.019	-0.001	30.592	-0.171	-0.171	0.000	0.000	0.000	0.000
122	B	133	THR	0	0.006	-0.008	34.950	-0.081	-0.081	0.000	0.000	0.000	0.000
123	B	134	PRO	0	0.033	-0.014	35.029	0.245	0.245	0.000	0.000	0.000	0.000
124	B	135	ARG	1	0.982	0.980	34.238	-7.741	-7.741	0.000	0.000	0.000	0.000
125	B	136	GLU	-1	-0.777	-0.879	33.355	8.820	8.820	0.000	0.000	0.000	0.000
126	B	137	LYS	1	0.895	0.952	30.401	-9.124	-9.124	0.000	0.000	0.000	0.000
127	B	138	TYR	0	-0.046	-0.023	28.849	0.303	0.303	0.000	0.000	0.000	0.000
128	B	139	GLN	0	-0.027	-0.017	28.086	0.228	0.228	0.000	0.000	0.000	0.000
129	B	140	LEU	0	0.030	0.019	26.146	0.096	0.096	0.000	0.000	0.000	0.000
130	B	141	THR	0	-0.021	-0.008	21.911	0.132	0.132	0.000	0.000	0.000	0.000
131	B	142	LEU	0	-0.008	0.007	23.039	0.338	0.338	0.000	0.000	0.000	0.000
132	B	143	PHE	0	-0.034	-0.003	24.423	-0.026	-0.026	0.000	0.000	0.000	0.000
133	B	144	PRO	0	0.012	0.014	19.950	0.556	0.556	0.000	0.000	0.000	0.000
134	B	145	HIS	0	-0.040	-0.034	18.932	0.044	0.044	0.000	0.000	0.000	0.000
135	B	146	GLN	0	0.012	0.005	11.382	0.852	0.852	0.000	0.000	0.000	0.000
136	B	147	PHE	0	0.040	0.018	15.452	-1.003	-1.003	0.000	0.000	0.000	0.000
137	B	148	ILE	0	-0.019	0.006	15.196	1.288	1.288	0.000	0.000	0.000	0.000
138	B	149	SER	0	-0.007	-0.010	15.771	-1.168	-1.168	0.000	0.000	0.000	0.000
139	B	150	PRO	0	0.038	0.031	15.830	1.219	1.219	0.000	0.000	0.000	0.000
140	B	151	ARG	1	0.954	0.989	15.720	-15.866	-15.866	0.000	0.000	0.000	0.000
141	B	152	THR	0	-0.057	-0.033	10.842	0.565	0.565	0.000	0.000	0.000	0.000
142	B	153	ASN	0	-0.022	-0.029	11.156	1.700	1.700	0.000	0.000	0.000	0.000
143	B	154	MET	0	0.022	0.035	12.663	-1.990	-1.990	0.000	0.000	0.000	0.000
144	B	155	THR	0	-0.005	-0.005	12.097	-0.955	-0.955	0.000	0.000	0.000	0.000
145	B	156	ALA	0	0.006	0.026	12.972	1.067	1.067	0.000	0.000	0.000	0.000
146	B	157	HIS	1	0.799	0.851	11.161	-24.428	-24.428	0.000	0.000	0.000	0.000
147	B	158	ILE	0	-0.016	0.009	13.744	0.508	0.508	0.000	0.000	0.000	0.000
148	B	159	VAL	0	-0.009	0.004	14.594	-0.267	-0.267	0.000	0.000	0.000	0.000
149	B	160	VAL	0	-0.028	-0.009	17.395	-0.128	-0.128	0.000	0.000	0.000	0.000
150	B	161	PRO	0	0.033	0.033	20.972	0.074	0.074	0.000	0.000	0.000	0.000
151	B	162	TYR	0	-0.021	-0.028	23.519	-0.184	-0.184	0.000	0.000	0.000	0.000
152	B	163	LEU	0	-0.024	-0.011	26.993	0.027	0.027	0.000	0.000	0.000	0.000
153	B	164	GLY	0	0.057	0.016	29.609	-0.075	-0.075	0.000	0.000	0.000	0.000
154	B	165	VAL	0	-0.037	-0.016	33.175	-0.026	-0.026	0.000	0.000	0.000	0.000
155	B	166	ASN	0	-0.004	0.013	36.133	-0.273	-0.273	0.000	0.000	0.000	0.000
156	B	167	ARG	1	0.976	0.997	33.776	-8.569	-8.569	0.000	0.000	0.000	0.000
157	B	168	TYR	0	-0.016	-0.029	33.258	0.307	0.307	0.000	0.000	0.000	0.000
158	B	169	ASP	-1	-0.742	-0.847	34.031	8.770	8.770	0.000	0.000	0.000	0.000
159	B	170	GLN	0	0.022	0.005	35.922	-0.100	-0.100	0.000	0.000	0.000	0.000
160	B	171	TYR	0	0.043	-0.005	29.559	-0.184	-0.184	0.000	0.000	0.000	0.000
161	B	172	LYS	1	0.799	0.896	35.593	-7.962	-7.962	0.000	0.000	0.000	0.000
162	B	173	LYS	1	0.883	0.936	38.565	-7.553	-7.553	0.000	0.000	0.000	0.000
163	B	174	HIS	1	0.748	0.830	34.078	-9.169	-9.169	0.000	0.000	0.000	0.000
164	B	175	LYS	1	0.921	0.967	32.317	-9.195	-9.195	0.000	0.000	0.000	0.000
165	B	176	PRO	0	0.032	0.031	29.906	0.011	0.011	0.000	0.000	0.000	0.000
166	B	177	TRP	0	0.029	0.012	24.415	0.201	0.201	0.000	0.000	0.000	0.000
167	B	178	THR	0	-0.019	-0.008	27.846	-0.289	-0.289	0.000	0.000	0.000	0.000
168	B	179	LEU	0	0.003	0.007	21.953	0.303	0.303	0.000	0.000	0.000	0.000
169	B	180	VAL	0	-0.007	-0.011	24.653	-0.495	-0.495	0.000	0.000	0.000	0.000
170	B	181	VAL	0	-0.013	-0.008	22.872	0.699	0.699	0.000	0.000	0.000	0.000
171	B	182	MET	0	-0.010	0.005	24.470	-0.680	-0.680	0.000	0.000	0.000	0.000
172	B	183	VAL	0	-0.012	0.006	24.679	0.591	0.591	0.000	0.000	0.000	0.000
173	B	184	VAL	0	-0.035	-0.012	22.857	-0.413	-0.413	0.000	0.000	0.000	0.000
174	B	185	SER	0	0.003	-0.018	24.333	-0.547	-0.547	0.000	0.000	0.000	0.000
175	B	186	PRO	0	0.036	0.011	25.336	0.469	0.469	0.000	0.000	0.000	0.000
176	B	187	LEU	0	-0.017	0.012	24.221	0.252	0.252	0.000	0.000	0.000	0.000
177	B	188	THR	0	0.012	0.004	25.619	-0.310	-0.310	0.000	0.000	0.000	0.000
178	B	189	THR	0	-0.015	-0.018	26.128	0.409	0.409	0.000	0.000	0.000	0.000
179	B	190	ASN	0	-0.020	-0.008	25.897	0.180	0.180	0.000	0.000	0.000	0.000
180	B	191	THR	0	0.033	0.000	28.879	0.091	0.091	0.000	0.000	0.000	0.000
181	B	192	VAL	0	0.038	0.021	25.173	-0.065	-0.065	0.000	0.000	0.000	0.000
182	B	193	SER	0	-0.026	0.009	24.297	0.366	0.366	0.000	0.000	0.000	0.000
183	B	194	ALA	0	0.023	0.030	23.827	-0.369	-0.369	0.000	0.000	0.000	0.000
184	B	195	GLY	0	0.022	0.005	25.663	-0.138	-0.138	0.000	0.000	0.000	0.000
185	B	196	GLN	0	-0.027	-0.027	27.334	-0.158	-0.158	0.000	0.000	0.000	0.000
186	B	197	ILE	0	-0.015	0.013	21.235	0.300	0.300	0.000	0.000	0.000	0.000
187	B	198	LYS	1	0.905	0.972	24.620	-11.416	-11.416	0.000	0.000	0.000	0.000
188	B	199	VAL	0	-0.007	0.004	21.863	0.732	0.732	0.000	0.000	0.000	0.000
189	B	200	TYR	0	0.000	-0.001	21.432	-0.825	-0.825	0.000	0.000	0.000	0.000
190	B	201	ALA	0	0.036	0.017	20.603	0.758	0.758	0.000	0.000	0.000	0.000
191	B	202	ASN	0	-0.008	0.007	16.340	-1.734	-1.734	0.000	0.000	0.000	0.000
192	B	203	ILE	0	0.029	0.004	18.568	0.737	0.737	0.000	0.000	0.000	0.000
193	B	204	ALA	0	0.009	0.016	18.941	-0.433	-0.433	0.000	0.000	0.000	0.000
194	B	205	PRO	0	-0.025	0.009	20.861	0.184	0.184	0.000	0.000	0.000	0.000
195	B	206	THR	0	0.013	-0.006	19.192	0.098	0.098	0.000	0.000	0.000	0.000
196	B	207	HIS	0	-0.015	-0.015	20.471	-0.371	-0.371	0.000	0.000	0.000	0.000
197	B	208	VAL	0	-0.007	-0.001	24.647	-0.378	-0.378	0.000	0.000	0.000	0.000
198	B	209	HIS	0	-0.007	-0.009	27.275	-0.105	-0.105	0.000	0.000	0.000	0.000
199	B	210	VAL	0	-0.020	-0.002	30.894	-0.001	-0.001	0.000	0.000	0.000	0.000
200	B	211	ALA	0	0.061	0.012	34.315	-0.036	-0.036	0.000	0.000	0.000	0.000
201	B	212	GLY	0	0.014	0.009	37.865	-0.012	-0.012	0.000	0.000	0.000	0.000
202	B	213	GLU	-1	-0.909	-0.943	40.950	7.752	7.752	0.000	0.000	0.000	0.000
203	B	214	LEU	0	-0.048	-0.025	41.464	-0.218	-0.218	0.000	0.000	0.000	0.000
204	B	215	PRO	0	-0.020	0.000	43.994	0.017	0.017	0.000	0.000	0.000	0.000
205	B	216	SER	0	0.014	-0.004	45.620	0.118	0.118	0.000	0.000	0.000	0.000
206	B	217	LYS	1	0.910	0.935	42.252	-7.589	-7.589	0.000	0.000	0.000	0.000
207	B	218	GLU	-1	-0.950	-0.947	47.895	6.472	6.472	0.000	0.000	0.000	0.000

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