FMO DATABASE

FMODB ID: 3JN1L

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2371138.837418
FMO2-HF: Nuclear repulsion	2289927.443584
FMO2-HF: Total energy	-81211.393834
FMO2-MP2: Total energy	-81450.760909

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.
-80.49	-74.677	6.423	-5.921	-6.316	0.068

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 : -0.824 / q_NPA : -0.921

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	-0.046	0.000	2.044	-36.016	-30.875	6.389	-5.650	-5.881	0.068
4	B	15	LEU	0	0.017	0.018	3.753	4.953	5.625	0.034	-0.271	-0.435	0.000
5	B	16	THR	0	-0.008	-0.013	6.515	-5.111	-5.111	0.000	0.000	0.000	0.000
6	B	17	THR	0	-0.021	-0.002	9.436	0.284	0.284	0.000	0.000	0.000	0.000
7	B	18	ARG	1	0.903	0.929	12.337	-18.271	-18.271	0.000	0.000	0.000	0.000
8	B	19	ASN	0	-0.029	0.003	15.196	-0.380	-0.380	0.000	0.000	0.000	0.000
9	B	20	GLY	0	0.095	0.058	18.699	-0.466	-0.466	0.000	0.000	0.000	0.000
10	B	21	HIS	0	-0.013	-0.006	20.231	1.118	1.118	0.000	0.000	0.000	0.000
11	B	22	THR	0	-0.034	-0.027	19.778	-0.470	-0.470	0.000	0.000	0.000	0.000
12	B	23	THR	0	0.038	0.004	14.575	-0.041	-0.041	0.000	0.000	0.000	0.000
13	B	24	SER	0	-0.080	-0.049	14.184	-1.287	-1.287	0.000	0.000	0.000	0.000
14	B	25	THR	0	0.028	0.001	8.910	0.408	0.408	0.000	0.000	0.000	0.000
15	B	26	THR	0	-0.036	-0.021	8.569	-1.468	-1.468	0.000	0.000	0.000	0.000
16	B	27	GLN	0	0.051	0.012	6.370	5.031	5.031	0.000	0.000	0.000	0.000
17	B	28	SER	0	-0.005	0.007	7.206	1.070	1.070	0.000	0.000	0.000	0.000
18	B	29	SER	0	-0.022	-0.011	6.037	-4.755	-4.755	0.000	0.000	0.000	0.000
19	B	30	VAL	0	0.026	-0.005	7.466	1.903	1.903	0.000	0.000	0.000	0.000
20	B	31	GLY	0	0.054	0.049	6.755	-1.521	-1.521	0.000	0.000	0.000	0.000
21	B	32	VAL	0	-0.035	-0.020	7.596	-1.098	-1.098	0.000	0.000	0.000	0.000
22	B	33	THR	0	-0.026	-0.012	10.715	0.020	0.020	0.000	0.000	0.000	0.000
23	B	34	TYR	0	0.012	-0.001	11.834	0.284	0.284	0.000	0.000	0.000	0.000
24	B	35	GLY	0	0.007	-0.016	16.600	-0.352	-0.352	0.000	0.000	0.000	0.000
25	B	36	TYR	0	-0.004	-0.018	20.234	-0.349	-0.349	0.000	0.000	0.000	0.000
26	B	37	SER	0	0.004	0.005	21.660	-0.182	-0.182	0.000	0.000	0.000	0.000
27	B	38	THR	0	-0.019	-0.006	16.668	0.222	0.222	0.000	0.000	0.000	0.000
28	B	39	GLN	0	-0.027	-0.015	19.031	0.365	0.365	0.000	0.000	0.000	0.000
29	B	40	GLU	-1	-0.766	-0.868	21.976	11.918	11.918	0.000	0.000	0.000	0.000
30	B	41	ASP	-1	-0.788	-0.874	25.394	9.736	9.736	0.000	0.000	0.000	0.000
31	B	42	HIS	0	0.009	-0.001	28.988	0.359	0.359	0.000	0.000	0.000	0.000
32	B	43	VAL	0	0.026	0.014	28.620	-0.183	-0.183	0.000	0.000	0.000	0.000
33	B	44	SER	0	0.001	-0.006	31.558	-0.079	-0.079	0.000	0.000	0.000	0.000
34	B	45	GLY	0	-0.003	-0.012	35.153	0.027	0.027	0.000	0.000	0.000	0.000
35	B	46	PRO	0	0.028	0.010	37.910	-0.064	-0.064	0.000	0.000	0.000	0.000
36	B	47	ASN	0	-0.032	-0.023	37.337	-0.088	-0.088	0.000	0.000	0.000	0.000
37	B	48	THR	0	-0.032	-0.041	37.527	0.006	0.006	0.000	0.000	0.000	0.000
38	B	49	SER	0	-0.062	-0.030	40.441	-0.119	-0.119	0.000	0.000	0.000	0.000
39	B	50	GLY	0	0.006	0.018	39.339	-0.143	-0.143	0.000	0.000	0.000	0.000
40	B	51	LEU	0	-0.022	-0.006	40.385	-0.020	-0.020	0.000	0.000	0.000	0.000
41	B	52	GLU	-1	-0.813	-0.858	35.186	8.442	8.442	0.000	0.000	0.000	0.000
42	B	53	THR	0	-0.004	0.002	35.009	0.103	0.103	0.000	0.000	0.000	0.000
43	B	54	ARG	1	0.822	0.877	23.551	-12.095	-12.095	0.000	0.000	0.000	0.000
44	B	55	VAL	0	0.004	0.001	30.332	-0.119	-0.119	0.000	0.000	0.000	0.000
45	B	56	VAL	0	0.046	0.014	25.866	0.235	0.235	0.000	0.000	0.000	0.000
46	B	57	GLN	0	0.007	0.000	26.125	0.555	0.555	0.000	0.000	0.000	0.000
47	B	58	ALA	0	-0.015	-0.012	27.941	0.075	0.075	0.000	0.000	0.000	0.000
48	B	59	GLU	-1	-0.804	-0.841	23.097	12.895	12.895	0.000	0.000	0.000	0.000
49	B	60	ARG	1	0.858	0.912	21.712	-12.365	-12.365	0.000	0.000	0.000	0.000
50	B	61	PHE	0	-0.003	-0.017	15.482	-0.434	-0.434	0.000	0.000	0.000	0.000
51	B	62	PHE	0	-0.045	-0.022	21.660	-0.577	-0.577	0.000	0.000	0.000	0.000
52	B	63	LYS	1	0.906	0.936	19.774	-15.048	-15.048	0.000	0.000	0.000	0.000
53	B	64	LYS	1	0.891	0.945	23.973	-11.392	-11.392	0.000	0.000	0.000	0.000
54	B	65	HIS	0	-0.010	0.006	24.556	0.376	0.376	0.000	0.000	0.000	0.000
55	B	66	LEU	0	-0.051	-0.022	23.410	-0.189	-0.189	0.000	0.000	0.000	0.000
56	B	67	PHE	0	0.081	0.027	25.185	-0.373	-0.373	0.000	0.000	0.000	0.000
57	B	68	ASP	-1	-0.796	-0.870	26.679	11.621	11.621	0.000	0.000	0.000	0.000
58	B	69	TRP	0	0.008	0.003	21.173	-0.192	-0.192	0.000	0.000	0.000	0.000
59	B	70	THR	0	-0.024	-0.072	27.088	0.254	0.254	0.000	0.000	0.000	0.000
60	B	71	PRO	0	0.033	0.012	29.555	-0.028	-0.028	0.000	0.000	0.000	0.000
61	B	72	ASP	-1	-0.812	-0.849	31.078	9.613	9.613	0.000	0.000	0.000	0.000
62	B	73	LYS	1	0.809	0.917	30.091	-10.228	-10.228	0.000	0.000	0.000	0.000
63	B	74	ALA	0	0.049	0.013	30.098	0.372	0.372	0.000	0.000	0.000	0.000
64	B	75	PHE	0	0.005	-0.008	27.889	0.176	0.176	0.000	0.000	0.000	0.000
65	B	76	GLY	0	0.003	0.009	29.213	-0.361	-0.361	0.000	0.000	0.000	0.000
66	B	77	HIS	0	-0.045	-0.031	29.526	-0.419	-0.419	0.000	0.000	0.000	0.000
67	B	78	LEU	0	-0.048	-0.036	28.702	0.390	0.390	0.000	0.000	0.000	0.000
68	B	79	GLU	-1	-0.831	-0.889	27.917	9.991	9.991	0.000	0.000	0.000	0.000
69	B	80	LYS	1	0.825	0.898	27.852	-8.913	-8.913	0.000	0.000	0.000	0.000
70	B	81	LEU	0	-0.035	-0.017	25.556	-0.217	-0.217	0.000	0.000	0.000	0.000
71	B	82	GLU	-1	-0.853	-0.918	27.775	9.552	9.552	0.000	0.000	0.000	0.000
72	B	83	LEU	0	-0.082	-0.028	24.586	0.060	0.060	0.000	0.000	0.000	0.000
73	B	84	PRO	0	0.020	0.012	29.072	-0.128	-0.128	0.000	0.000	0.000	0.000
74	B	85	THR	0	0.049	0.029	28.411	-0.376	-0.376	0.000	0.000	0.000	0.000
75	B	86	ASP	-1	-0.836	-0.906	31.031	9.083	9.083	0.000	0.000	0.000	0.000
76	B	87	HIS	0	0.000	-0.012	27.280	0.022	0.022	0.000	0.000	0.000	0.000
77	B	88	LYS	1	0.874	0.919	31.775	-9.218	-9.218	0.000	0.000	0.000	0.000
78	B	89	GLY	0	0.041	0.028	31.128	-0.030	-0.030	0.000	0.000	0.000	0.000
79	B	90	VAL	0	0.001	-0.010	30.357	-0.150	-0.150	0.000	0.000	0.000	0.000
80	B	91	TYR	0	0.011	-0.021	28.757	-0.260	-0.260	0.000	0.000	0.000	0.000
81	B	92	GLY	0	0.021	0.012	31.009	-0.194	-0.194	0.000	0.000	0.000	0.000
82	B	93	HIS	0	0.025	0.012	33.752	-0.161	-0.161	0.000	0.000	0.000	0.000
83	B	94	LEU	0	-0.016	0.001	31.699	-0.232	-0.232	0.000	0.000	0.000	0.000
84	B	95	VAL	0	0.029	0.007	33.436	-0.230	-0.230	0.000	0.000	0.000	0.000
85	B	96	ASP	-1	-0.847	-0.901	36.209	7.486	7.486	0.000	0.000	0.000	0.000
86	B	97	SER	0	-0.008	0.007	38.742	-0.258	-0.258	0.000	0.000	0.000	0.000
87	B	98	PHE	0	0.010	0.005	37.372	-0.069	-0.069	0.000	0.000	0.000	0.000
88	B	99	ALA	0	-0.017	0.005	39.455	0.058	0.058	0.000	0.000	0.000	0.000
89	B	100	TYR	0	-0.020	-0.010	37.914	-0.054	-0.054	0.000	0.000	0.000	0.000
90	B	101	MET	0	-0.017	-0.004	31.851	0.055	0.055	0.000	0.000	0.000	0.000
91	B	102	ARG	1	0.786	0.876	28.085	-10.399	-10.399	0.000	0.000	0.000	0.000
92	B	103	ASN	0	-0.007	0.010	25.682	-0.420	-0.420	0.000	0.000	0.000	0.000
93	B	104	GLY	0	0.089	0.065	23.434	-0.230	-0.230	0.000	0.000	0.000	0.000
94	B	105	TRP	0	-0.030	-0.018	21.835	-0.187	-0.187	0.000	0.000	0.000	0.000
95	B	106	ASP	-1	-0.757	-0.847	15.536	20.058	20.058	0.000	0.000	0.000	0.000
96	B	107	VAL	0	0.010	-0.013	17.214	-0.557	-0.557	0.000	0.000	0.000	0.000
97	B	108	GLU	-1	-0.765	-0.834	12.764	24.585	24.585	0.000	0.000	0.000	0.000
98	B	109	VAL	0	0.000	-0.005	16.139	-1.281	-1.281	0.000	0.000	0.000	0.000
99	B	110	SER	0	-0.029	-0.013	16.285	1.062	1.062	0.000	0.000	0.000	0.000
100	B	111	ALA	0	0.040	0.014	17.411	-1.133	-1.133	0.000	0.000	0.000	0.000
101	B	112	VAL	0	-0.014	-0.006	16.726	0.594	0.594	0.000	0.000	0.000	0.000
102	B	113	GLY	0	0.059	0.011	18.631	-1.013	-1.013	0.000	0.000	0.000	0.000
103	B	114	ASN	0	-0.050	-0.026	18.304	0.392	0.392	0.000	0.000	0.000	0.000
104	B	115	GLN	0	0.062	0.020	16.537	-0.311	-0.311	0.000	0.000	0.000	0.000
105	B	116	PHE	0	-0.019	-0.005	18.359	-0.155	-0.155	0.000	0.000	0.000	0.000
106	B	117	ASN	0	-0.032	-0.022	21.431	-0.415	-0.415	0.000	0.000	0.000	0.000
107	B	118	GLY	0	0.010	0.001	21.181	0.706	0.706	0.000	0.000	0.000	0.000
108	B	119	GLY	0	0.054	0.045	22.799	-0.365	-0.365	0.000	0.000	0.000	0.000
109	B	120	CYS	0	-0.137	-0.079	19.091	0.871	0.871	0.000	0.000	0.000	0.000
110	B	121	LEU	0	0.038	0.036	20.449	-0.751	-0.751	0.000	0.000	0.000	0.000
111	B	122	LEU	0	0.028	0.016	19.789	0.865	0.865	0.000	0.000	0.000	0.000
112	B	123	VAL	0	-0.011	-0.013	18.323	-0.438	-0.438	0.000	0.000	0.000	0.000
113	B	124	ALA	0	0.037	0.001	19.569	0.553	0.553	0.000	0.000	0.000	0.000
114	B	125	MET	0	-0.020	0.008	20.632	-0.249	-0.249	0.000	0.000	0.000	0.000
115	B	126	VAL	0	0.004	-0.003	23.084	-0.027	-0.027	0.000	0.000	0.000	0.000
116	B	127	PRO	0	0.004	0.000	26.475	-0.029	-0.029	0.000	0.000	0.000	0.000
117	B	128	GLU	-1	-0.832	-0.916	28.819	8.936	8.936	0.000	0.000	0.000	0.000
118	B	129	TRP	0	-0.048	-0.030	29.496	0.052	0.052	0.000	0.000	0.000	0.000
119	B	130	LYS	1	0.844	0.891	32.573	-8.825	-8.825	0.000	0.000	0.000	0.000
120	B	131	GLU	-1	-0.787	-0.882	33.986	9.170	9.170	0.000	0.000	0.000	0.000
121	B	132	PHE	0	-0.018	0.011	30.219	-0.200	-0.200	0.000	0.000	0.000	0.000
122	B	133	THR	0	0.007	-0.037	34.538	0.003	0.003	0.000	0.000	0.000	0.000
123	B	134	PRO	0	0.017	-0.018	34.721	0.234	0.234	0.000	0.000	0.000	0.000
124	B	135	ARG	1	0.966	0.981	34.066	-7.683	-7.683	0.000	0.000	0.000	0.000
125	B	136	GLU	-1	-0.729	-0.822	33.018	8.743	8.743	0.000	0.000	0.000	0.000
126	B	137	LYS	1	0.891	0.947	30.224	-9.195	-9.195	0.000	0.000	0.000	0.000
127	B	138	TYR	0	-0.025	-0.011	28.574	0.304	0.304	0.000	0.000	0.000	0.000
128	B	139	GLN	0	-0.024	-0.011	27.745	0.179	0.179	0.000	0.000	0.000	0.000
129	B	140	LEU	0	0.016	0.011	26.087	0.113	0.113	0.000	0.000	0.000	0.000
130	B	141	THR	0	0.003	-0.002	21.575	0.157	0.157	0.000	0.000	0.000	0.000
131	B	142	LEU	0	-0.012	0.002	22.613	0.350	0.350	0.000	0.000	0.000	0.000
132	B	143	PHE	0	-0.021	0.004	24.119	-0.144	-0.144	0.000	0.000	0.000	0.000
133	B	144	PRO	0	0.009	0.015	19.820	0.547	0.547	0.000	0.000	0.000	0.000
134	B	145	HIS	0	-0.031	-0.010	18.524	0.176	0.176	0.000	0.000	0.000	0.000
135	B	146	GLN	0	0.012	0.015	11.150	1.111	1.111	0.000	0.000	0.000	0.000
136	B	147	PHE	0	0.052	0.017	15.183	-1.108	-1.108	0.000	0.000	0.000	0.000
137	B	148	ILE	0	-0.019	0.008	15.118	1.394	1.394	0.000	0.000	0.000	0.000
138	B	149	SER	0	0.007	-0.009	16.055	-1.263	-1.263	0.000	0.000	0.000	0.000
139	B	150	PRO	0	0.070	0.035	16.039	1.183	1.183	0.000	0.000	0.000	0.000
140	B	151	ARG	1	0.928	0.981	15.387	-16.860	-16.860	0.000	0.000	0.000	0.000
141	B	152	THR	0	-0.066	-0.030	11.573	0.181	0.181	0.000	0.000	0.000	0.000
142	B	153	ASN	0	-0.020	-0.032	11.313	1.885	1.885	0.000	0.000	0.000	0.000
143	B	154	MET	0	0.052	0.042	12.745	-2.155	-2.155	0.000	0.000	0.000	0.000
144	B	155	THR	0	-0.021	-0.016	11.673	-0.166	-0.166	0.000	0.000	0.000	0.000
145	B	156	ALA	0	0.028	0.036	12.780	0.992	0.992	0.000	0.000	0.000	0.000
146	B	157	HIS	1	0.791	0.856	11.398	-23.104	-23.104	0.000	0.000	0.000	0.000
147	B	158	ILE	0	-0.025	-0.004	13.432	0.393	0.393	0.000	0.000	0.000	0.000
148	B	159	VAL	0	-0.019	-0.004	14.560	-0.117	-0.117	0.000	0.000	0.000	0.000
149	B	160	VAL	0	-0.006	-0.002	17.300	-0.148	-0.148	0.000	0.000	0.000	0.000
150	B	161	PRO	0	0.047	0.045	20.865	0.075	0.075	0.000	0.000	0.000	0.000
151	B	162	TYR	0	-0.035	-0.037	23.468	-0.139	-0.139	0.000	0.000	0.000	0.000
152	B	163	LEU	0	-0.052	-0.026	27.026	0.007	0.007	0.000	0.000	0.000	0.000
153	B	164	GLY	0	0.060	0.019	29.436	-0.044	-0.044	0.000	0.000	0.000	0.000
154	B	165	VAL	0	-0.023	-0.011	32.982	-0.011	-0.011	0.000	0.000	0.000	0.000
155	B	166	ASN	0	-0.005	0.015	35.680	-0.343	-0.343	0.000	0.000	0.000	0.000
156	B	167	ARG	1	0.907	0.967	33.726	-8.563	-8.563	0.000	0.000	0.000	0.000
157	B	168	TYR	0	-0.010	-0.018	33.465	0.289	0.289	0.000	0.000	0.000	0.000
158	B	169	ASP	-1	-0.767	-0.865	34.160	8.589	8.589	0.000	0.000	0.000	0.000
159	B	170	GLN	0	-0.005	-0.012	36.007	-0.158	-0.158	0.000	0.000	0.000	0.000
160	B	171	TYR	0	0.046	-0.011	29.826	-0.209	-0.209	0.000	0.000	0.000	0.000
161	B	172	LYS	1	0.799	0.881	35.729	-7.865	-7.865	0.000	0.000	0.000	0.000
162	B	173	LYS	1	0.852	0.923	38.821	-7.468	-7.468	0.000	0.000	0.000	0.000
163	B	174	HIS	1	0.753	0.846	34.012	-8.993	-8.993	0.000	0.000	0.000	0.000
164	B	175	LYS	1	0.889	0.937	32.242	-9.158	-9.158	0.000	0.000	0.000	0.000
165	B	176	PRO	0	0.012	0.034	29.713	-0.012	-0.012	0.000	0.000	0.000	0.000
166	B	177	TRP	0	0.016	-0.007	24.359	0.219	0.219	0.000	0.000	0.000	0.000
167	B	178	THR	0	-0.032	-0.019	27.178	-0.378	-0.378	0.000	0.000	0.000	0.000
168	B	179	LEU	0	0.011	0.020	21.260	0.286	0.286	0.000	0.000	0.000	0.000
169	B	180	VAL	0	-0.021	-0.011	24.020	-0.505	-0.505	0.000	0.000	0.000	0.000
170	B	181	VAL	0	-0.014	-0.008	22.267	0.717	0.717	0.000	0.000	0.000	0.000
171	B	182	MET	0	-0.014	0.006	24.235	-0.726	-0.726	0.000	0.000	0.000	0.000
172	B	183	VAL	0	-0.032	0.001	24.499	0.623	0.623	0.000	0.000	0.000	0.000
173	B	184	VAL	0	-0.012	-0.007	22.424	-0.417	-0.417	0.000	0.000	0.000	0.000
174	B	185	SER	0	-0.015	-0.022	24.421	-0.462	-0.462	0.000	0.000	0.000	0.000
175	B	186	PRO	0	0.069	0.029	25.452	0.467	0.467	0.000	0.000	0.000	0.000
176	B	187	LEU	0	-0.034	0.006	24.180	0.276	0.276	0.000	0.000	0.000	0.000
177	B	188	THR	0	0.021	0.002	25.710	-0.331	-0.331	0.000	0.000	0.000	0.000
178	B	189	THR	0	0.034	0.005	25.877	0.440	0.440	0.000	0.000	0.000	0.000
179	B	190	ASN	0	-0.060	-0.041	26.307	-0.126	-0.126	0.000	0.000	0.000	0.000
180	B	191	THR	0	0.017	0.005	28.448	0.146	0.146	0.000	0.000	0.000	0.000
181	B	192	VAL	0	0.029	0.026	25.152	-0.118	-0.118	0.000	0.000	0.000	0.000
182	B	193	SER	0	-0.016	0.013	24.083	0.479	0.479	0.000	0.000	0.000	0.000
183	B	194	ALA	0	0.017	0.022	23.439	-0.356	-0.356	0.000	0.000	0.000	0.000
184	B	195	GLY	0	0.028	0.011	25.318	-0.118	-0.118	0.000	0.000	0.000	0.000
185	B	196	GLN	0	-0.034	-0.025	27.166	-0.172	-0.172	0.000	0.000	0.000	0.000
186	B	197	ILE	0	-0.022	0.002	20.839	0.383	0.383	0.000	0.000	0.000	0.000
187	B	198	LYS	1	0.832	0.904	23.942	-11.612	-11.612	0.000	0.000	0.000	0.000
188	B	199	VAL	0	-0.023	-0.007	21.717	0.815	0.815	0.000	0.000	0.000	0.000
189	B	200	TYR	0	-0.002	-0.009	21.028	-0.793	-0.793	0.000	0.000	0.000	0.000
190	B	201	ALA	0	0.034	0.018	20.642	0.709	0.709	0.000	0.000	0.000	0.000
191	B	202	ASN	0	-0.024	-0.021	16.401	-1.508	-1.508	0.000	0.000	0.000	0.000
192	B	203	ILE	0	0.037	0.022	18.757	0.683	0.683	0.000	0.000	0.000	0.000
193	B	204	ALA	0	0.008	0.011	19.754	-0.352	-0.352	0.000	0.000	0.000	0.000
194	B	205	PRO	0	-0.034	0.012	21.489	0.185	0.185	0.000	0.000	0.000	0.000
195	B	206	THR	0	0.007	-0.019	19.565	0.040	0.040	0.000	0.000	0.000	0.000
196	B	207	HIS	0	-0.042	-0.041	21.207	-0.122	-0.122	0.000	0.000	0.000	0.000
197	B	208	VAL	0	-0.007	0.013	25.538	-0.384	-0.384	0.000	0.000	0.000	0.000
198	B	209	HIS	0	-0.022	-0.026	27.866	-0.112	-0.112	0.000	0.000	0.000	0.000
199	B	210	VAL	0	-0.041	-0.017	31.606	0.013	0.013	0.000	0.000	0.000	0.000
200	B	211	ALA	0	0.074	0.025	35.122	-0.050	-0.050	0.000	0.000	0.000	0.000
201	B	212	GLY	0	0.025	0.015	38.793	0.001	0.001	0.000	0.000	0.000	0.000
202	B	213	GLU	-1	-0.899	-0.951	41.790	7.651	7.651	0.000	0.000	0.000	0.000
203	B	214	LEU	0	-0.058	-0.022	42.122	-0.204	-0.204	0.000	0.000	0.000	0.000
204	B	215	PRO	0	-0.009	-0.001	44.722	0.018	0.018	0.000	0.000	0.000	0.000
205	B	216	SER	0	-0.021	-0.016	46.807	0.084	0.084	0.000	0.000	0.000	0.000
206	B	217	LYS	1	0.836	0.888	43.264	-7.513	-7.513	0.000	0.000	0.000	0.000
207	B	218	GLU	-1	-0.961	-0.956	48.903	6.431	6.431	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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