FMO DATABASE

FMODB ID: 37J7L

Calculation Name: 1XI8-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1XI8

Chain ID: B

ChEMBL ID:

UniProt ID: Q8U034

Base Structure: X-ray

Registration Date: 2023-09-27

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	269
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3499655.947856
FMO2-HF: Nuclear repulsion	3396480.511807
FMO2-HF: Total energy	-103175.436049
FMO2-MP2: Total energy	-103482.747417

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:6:ARG)

Summations of interaction energy for fragment #1(B:6:ARG)

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.
-94.253	-89.849	14.232	-7.717	-10.915	-0.081

Interaction energy analysis for fragmet #1(B:6:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.904 / q_NPA : 0.932

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	8	THR	0	0.079	0.056	1.846	-25.496	-25.519	10.363	-4.616	-5.723	-0.046
4	B	9	PRO	0	0.078	0.061	3.089	8.156	8.386	0.102	0.055	-0.387	0.000
5	B	10	TYR	0	-0.035	-0.031	6.713	-1.707	-1.707	0.000	0.000	0.000	0.000
6	B	11	GLU	-1	-0.849	-0.946	9.111	-21.376	-21.376	0.000	0.000	0.000	0.000
7	B	12	GLU	-1	-0.928	-0.957	4.516	-50.132	-50.065	-0.001	-0.010	-0.056	0.000
8	B	13	ALA	0	-0.005	-0.012	5.714	0.018	0.018	0.000	0.000	0.000	0.000
9	B	14	LEU	0	-0.029	-0.017	6.991	1.988	1.988	0.000	0.000	0.000	0.000
10	B	15	SER	0	0.005	0.002	10.472	1.608	1.608	0.000	0.000	0.000	0.000
11	B	16	ILE	0	-0.005	-0.004	5.747	1.366	1.366	0.000	0.000	0.000	0.000
12	B	17	VAL	0	-0.024	-0.018	9.767	1.720	1.720	0.000	0.000	0.000	0.000
13	B	18	LEU	0	0.006	0.005	11.764	1.898	1.898	0.000	0.000	0.000	0.000
14	B	19	ASN	0	-0.050	-0.023	12.595	2.801	2.801	0.000	0.000	0.000	0.000
15	B	20	ASP	-1	-0.867	-0.895	13.164	-19.937	-19.937	0.000	0.000	0.000	0.000
16	B	21	LEU	0	-0.016	0.006	15.186	1.158	1.158	0.000	0.000	0.000	0.000
17	B	22	LYS	1	0.791	0.880	18.148	12.316	12.316	0.000	0.000	0.000	0.000
18	B	23	GLU	-1	-0.835	-0.883	21.601	-11.275	-11.275	0.000	0.000	0.000	0.000
19	B	24	ILE	0	0.037	0.018	24.198	0.178	0.178	0.000	0.000	0.000	0.000
20	B	25	GLU	-1	-0.827	-0.910	26.637	-10.886	-10.886	0.000	0.000	0.000	0.000
21	B	26	GLU	-1	-0.931	-0.950	30.025	-9.298	-9.298	0.000	0.000	0.000	0.000
22	B	27	VAL	0	-0.001	-0.003	32.064	-0.102	-0.102	0.000	0.000	0.000	0.000
23	B	28	GLU	-1	-0.807	-0.881	35.003	-8.680	-8.680	0.000	0.000	0.000	0.000
24	B	29	TYR	0	-0.020	-0.018	37.760	0.083	0.083	0.000	0.000	0.000	0.000
25	B	30	VAL	0	-0.031	-0.004	38.964	0.203	0.203	0.000	0.000	0.000	0.000
26	B	31	PRO	0	-0.013	-0.011	41.864	0.059	0.059	0.000	0.000	0.000	0.000
27	B	32	LEU	0	0.029	0.013	43.207	-0.123	-0.123	0.000	0.000	0.000	0.000
28	B	33	LYS	1	0.803	0.880	43.281	6.995	6.995	0.000	0.000	0.000	0.000
29	B	34	ASP	-1	-0.813	-0.898	41.043	-7.359	-7.359	0.000	0.000	0.000	0.000
30	B	35	ALA	0	0.022	0.013	38.747	-0.216	-0.216	0.000	0.000	0.000	0.000
31	B	36	LEU	0	-0.006	-0.002	37.831	-0.170	-0.170	0.000	0.000	0.000	0.000
32	B	37	GLY	0	-0.025	-0.011	34.803	-0.086	-0.086	0.000	0.000	0.000	0.000
33	B	38	ARG	1	0.814	0.895	32.978	8.559	8.559	0.000	0.000	0.000	0.000
34	B	39	VAL	0	-0.008	0.005	29.001	0.116	0.116	0.000	0.000	0.000	0.000
35	B	40	LEU	0	-0.032	-0.011	32.385	0.071	0.071	0.000	0.000	0.000	0.000
36	B	41	ALA	0	-0.010	-0.009	33.028	-0.277	-0.277	0.000	0.000	0.000	0.000
37	B	42	GLU	-1	-0.809	-0.924	33.616	-8.648	-8.648	0.000	0.000	0.000	0.000
38	B	43	ASP	-1	-0.847	-0.931	35.317	-8.811	-8.811	0.000	0.000	0.000	0.000
39	B	44	ILE	0	-0.051	-0.023	37.765	0.179	0.179	0.000	0.000	0.000	0.000
40	B	45	VAL	0	0.004	0.002	41.341	0.056	0.056	0.000	0.000	0.000	0.000
41	B	46	ALA	0	0.016	0.016	43.906	0.095	0.095	0.000	0.000	0.000	0.000
42	B	47	SER	0	0.018	0.003	47.105	0.095	0.095	0.000	0.000	0.000	0.000
43	B	48	TYR	0	-0.098	-0.074	49.847	0.162	0.162	0.000	0.000	0.000	0.000
44	B	49	ASP	-1	-0.761	-0.861	51.166	-6.047	-6.047	0.000	0.000	0.000	0.000
45	B	50	LEU	0	-0.019	0.002	49.436	0.106	0.106	0.000	0.000	0.000	0.000
46	B	142	SER	0	-0.112	-0.076	57.530	0.032	0.032	0.000	0.000	0.000	0.000
47	B	143	PHE	0	-0.038	-0.028	56.729	0.098	0.098	0.000	0.000	0.000	0.000
48	B	144	ALA	0	0.021	0.014	56.243	-0.089	-0.089	0.000	0.000	0.000	0.000
49	B	145	GLY	0	0.000	-0.018	52.705	0.028	0.028	0.000	0.000	0.000	0.000
50	B	146	GLU	-1	-0.869	-0.910	51.206	-5.814	-5.814	0.000	0.000	0.000	0.000
51	B	147	ASP	-1	-0.974	-0.972	49.152	-6.623	-6.623	0.000	0.000	0.000	0.000
52	B	148	VAL	0	0.026	0.003	45.667	-0.183	-0.183	0.000	0.000	0.000	0.000
53	B	149	LYS	1	0.841	0.909	48.396	6.082	6.082	0.000	0.000	0.000	0.000
54	B	150	LYS	1	0.857	0.913	48.575	5.905	5.905	0.000	0.000	0.000	0.000
55	B	151	GLY	0	-0.033	-0.011	47.197	0.063	0.063	0.000	0.000	0.000	0.000
56	B	152	ASP	-1	-0.851	-0.915	44.573	-7.007	-7.007	0.000	0.000	0.000	0.000
57	B	153	ILE	0	-0.044	-0.029	37.810	0.033	0.033	0.000	0.000	0.000	0.000
58	B	154	ALA	0	0.009	0.016	41.136	-0.078	-0.078	0.000	0.000	0.000	0.000
59	B	155	LEU	0	-0.056	-0.026	38.446	-0.086	-0.086	0.000	0.000	0.000	0.000
60	B	156	LYS	1	0.999	1.010	34.010	9.118	9.118	0.000	0.000	0.000	0.000
61	B	157	LYS	1	0.901	0.941	28.711	10.613	10.613	0.000	0.000	0.000	0.000
62	B	158	GLY	0	-0.007	-0.009	30.111	-0.233	-0.233	0.000	0.000	0.000	0.000
63	B	159	THR	0	-0.075	-0.065	30.723	-0.163	-0.163	0.000	0.000	0.000	0.000
64	B	160	ILE	0	-0.004	0.007	28.973	0.071	0.071	0.000	0.000	0.000	0.000
65	B	161	LEU	0	-0.010	0.001	33.160	0.228	0.228	0.000	0.000	0.000	0.000
66	B	162	ARG	1	0.847	0.884	36.095	8.465	8.465	0.000	0.000	0.000	0.000
67	B	163	PRO	0	0.030	-0.005	38.751	0.119	0.119	0.000	0.000	0.000	0.000
68	B	164	GLN	0	0.057	0.019	40.737	0.148	0.148	0.000	0.000	0.000	0.000
69	B	165	ASP	-1	-0.728	-0.809	38.403	-8.125	-8.125	0.000	0.000	0.000	0.000
70	B	166	LEU	0	-0.008	-0.004	40.613	0.113	0.113	0.000	0.000	0.000	0.000
71	B	167	ALA	0	-0.018	-0.011	43.528	0.162	0.162	0.000	0.000	0.000	0.000
72	B	168	LEU	0	0.055	0.032	42.902	0.148	0.148	0.000	0.000	0.000	0.000
73	B	169	LEU	0	0.024	0.001	40.749	0.113	0.113	0.000	0.000	0.000	0.000
74	B	170	LYS	1	0.910	0.954	45.316	6.258	6.258	0.000	0.000	0.000	0.000
75	B	171	ALA	0	-0.004	0.007	48.654	0.148	0.148	0.000	0.000	0.000	0.000
76	B	172	LEU	0	0.013	0.023	45.352	0.127	0.127	0.000	0.000	0.000	0.000
77	B	173	GLY	0	0.039	0.033	49.132	0.001	0.001	0.000	0.000	0.000	0.000
78	B	174	ILE	0	0.017	0.023	44.047	0.071	0.071	0.000	0.000	0.000	0.000
79	B	175	ARG	1	0.796	0.879	47.688	6.323	6.323	0.000	0.000	0.000	0.000
80	B	176	LYS	1	0.866	0.911	43.886	7.215	7.215	0.000	0.000	0.000	0.000
81	B	177	VAL	0	0.034	0.024	39.355	0.060	0.060	0.000	0.000	0.000	0.000
82	B	178	PRO	0	0.040	0.041	37.893	-0.034	-0.034	0.000	0.000	0.000	0.000
83	B	179	VAL	0	-0.046	-0.032	35.341	-0.125	-0.125	0.000	0.000	0.000	0.000
84	B	180	LYS	1	0.814	0.891	28.776	10.864	10.864	0.000	0.000	0.000	0.000
85	B	181	VAL	0	-0.007	0.006	31.092	0.119	0.119	0.000	0.000	0.000	0.000
86	B	182	LYS	1	0.769	0.880	29.389	9.939	9.939	0.000	0.000	0.000	0.000
87	B	183	PRO	0	-0.013	-0.002	24.463	-0.002	-0.002	0.000	0.000	0.000	0.000
88	B	184	LYS	1	0.852	0.924	26.190	10.132	10.132	0.000	0.000	0.000	0.000
89	B	185	VAL	0	-0.013	-0.020	21.010	-0.585	-0.585	0.000	0.000	0.000	0.000
90	B	186	GLY	0	0.066	0.033	22.726	0.430	0.430	0.000	0.000	0.000	0.000
91	B	187	ILE	0	-0.079	-0.036	21.506	-0.734	-0.734	0.000	0.000	0.000	0.000
92	B	188	ILE	0	0.034	0.014	20.613	0.623	0.623	0.000	0.000	0.000	0.000
93	B	189	ILE	0	-0.055	-0.026	20.663	-0.742	-0.742	0.000	0.000	0.000	0.000
94	B	190	THR	0	0.005	0.009	18.729	0.771	0.771	0.000	0.000	0.000	0.000
95	B	191	GLY	0	-0.090	-0.077	21.280	0.321	0.321	0.000	0.000	0.000	0.000
96	B	210	ASP	-1	-0.798	-0.921	25.740	-11.957	-11.957	0.000	0.000	0.000	0.000
97	B	211	THR	0	-0.013	-0.017	26.109	0.203	0.203	0.000	0.000	0.000	0.000
98	B	212	ASN	0	-0.014	-0.018	21.443	-0.056	-0.056	0.000	0.000	0.000	0.000
99	B	213	SER	0	0.030	0.021	23.793	-0.150	-0.150	0.000	0.000	0.000	0.000
100	B	214	ILE	0	0.032	0.007	25.963	-0.039	-0.039	0.000	0.000	0.000	0.000
101	B	215	MET	0	-0.040	-0.008	23.582	-0.128	-0.128	0.000	0.000	0.000	0.000
102	B	216	LEU	0	0.026	-0.003	19.273	-0.117	-0.117	0.000	0.000	0.000	0.000
103	B	217	SER	0	0.018	0.017	23.361	-0.029	-0.029	0.000	0.000	0.000	0.000
104	B	218	ALA	0	0.004	-0.002	26.659	0.158	0.158	0.000	0.000	0.000	0.000
105	B	219	LEU	0	-0.066	-0.032	21.407	0.126	0.126	0.000	0.000	0.000	0.000
106	B	220	VAL	0	0.020	-0.002	23.289	-0.120	-0.120	0.000	0.000	0.000	0.000
107	B	221	GLU	-1	-0.859	-0.904	24.694	-9.877	-9.877	0.000	0.000	0.000	0.000
108	B	222	ARG	1	0.851	0.906	27.019	10.969	10.969	0.000	0.000	0.000	0.000
109	B	223	TYR	0	-0.047	-0.030	23.876	0.003	0.003	0.000	0.000	0.000	0.000
110	B	224	PHE	0	0.042	0.004	25.085	-0.416	-0.416	0.000	0.000	0.000	0.000
111	B	225	GLY	0	0.058	0.039	25.545	0.173	0.173	0.000	0.000	0.000	0.000
112	B	226	GLU	-1	-0.812	-0.901	26.565	-9.638	-9.638	0.000	0.000	0.000	0.000
113	B	227	PRO	0	-0.019	-0.007	26.298	-0.384	-0.384	0.000	0.000	0.000	0.000
114	B	228	ILE	0	0.001	0.007	26.279	0.486	0.486	0.000	0.000	0.000	0.000
115	B	229	LEU	0	-0.045	-0.030	26.208	-0.479	-0.479	0.000	0.000	0.000	0.000
116	B	230	TYR	0	-0.015	-0.035	24.636	0.277	0.277	0.000	0.000	0.000	0.000
117	B	231	GLY	0	-0.008	0.010	26.598	0.305	0.305	0.000	0.000	0.000	0.000
118	B	232	VAL	0	-0.020	-0.019	25.461	-0.499	-0.499	0.000	0.000	0.000	0.000
119	B	233	VAL	0	-0.002	-0.002	23.341	0.343	0.343	0.000	0.000	0.000	0.000
120	B	234	PRO	0	0.028	0.009	24.104	-0.392	-0.392	0.000	0.000	0.000	0.000
121	B	235	ASP	-1	-0.820	-0.870	20.639	-14.468	-14.468	0.000	0.000	0.000	0.000
122	B	236	ASN	0	-0.028	-0.015	23.318	0.474	0.474	0.000	0.000	0.000	0.000
123	B	237	GLU	-1	-0.809	-0.882	20.171	-14.783	-14.783	0.000	0.000	0.000	0.000
124	B	238	ASP	-1	-0.812	-0.899	21.688	-12.788	-12.788	0.000	0.000	0.000	0.000
125	B	239	LEU	0	-0.024	0.005	24.445	0.161	0.161	0.000	0.000	0.000	0.000
126	B	240	ILE	0	0.014	0.011	18.534	-0.010	-0.010	0.000	0.000	0.000	0.000
127	B	241	ARG	1	0.802	0.878	18.970	14.319	14.319	0.000	0.000	0.000	0.000
128	B	242	SER	0	-0.042	-0.041	21.534	0.071	0.071	0.000	0.000	0.000	0.000
129	B	243	ALA	0	0.012	0.003	23.490	0.225	0.225	0.000	0.000	0.000	0.000
130	B	244	LEU	0	0.016	0.004	16.622	0.047	0.047	0.000	0.000	0.000	0.000
131	B	245	GLU	-1	-0.822	-0.921	19.856	-15.573	-15.573	0.000	0.000	0.000	0.000
132	B	246	LYS	1	0.733	0.852	22.922	11.006	11.006	0.000	0.000	0.000	0.000
133	B	247	ALA	0	0.019	0.004	22.237	0.207	0.207	0.000	0.000	0.000	0.000
134	B	248	LYS	1	0.799	0.875	17.440	17.249	17.249	0.000	0.000	0.000	0.000
135	B	249	ARG	1	0.887	0.966	22.534	11.827	11.827	0.000	0.000	0.000	0.000
136	B	250	GLU	-1	-0.826	-0.868	25.814	-10.330	-10.330	0.000	0.000	0.000	0.000
137	B	251	CYS	0	-0.065	-0.016	23.500	0.380	0.380	0.000	0.000	0.000	0.000
138	B	252	ASP	-1	-0.827	-0.888	23.297	-12.652	-12.652	0.000	0.000	0.000	0.000
139	B	253	LEU	0	-0.034	-0.012	16.545	-0.882	-0.882	0.000	0.000	0.000	0.000
140	B	254	VAL	0	0.006	0.008	18.303	0.812	0.812	0.000	0.000	0.000	0.000
141	B	255	LEU	0	-0.016	-0.014	16.963	-1.275	-1.275	0.000	0.000	0.000	0.000
142	B	256	ILE	0	0.033	0.015	15.527	0.862	0.862	0.000	0.000	0.000	0.000
143	B	257	THR	0	-0.017	-0.001	15.749	-0.995	-0.995	0.000	0.000	0.000	0.000
144	B	258	GLY	0	-0.049	-0.025	15.878	0.623	0.623	0.000	0.000	0.000	0.000
145	B	272	VAL	0	0.028	0.016	12.266	0.615	0.615	0.000	0.000	0.000	0.000
146	B	273	ASN	0	-0.091	-0.066	11.656	-2.561	-2.561	0.000	0.000	0.000	0.000
147	B	274	LEU	0	-0.086	-0.034	7.786	0.002	0.002	0.000	0.000	0.000	0.000
148	B	275	LEU	0	0.022	0.007	8.235	-2.401	-2.401	0.000	0.000	0.000	0.000
149	B	276	PHE	0	-0.031	-0.018	3.003	-8.606	-7.795	0.086	-0.239	-0.657	0.001
150	B	277	HIS	0	0.059	0.019	3.160	6.843	7.635	0.056	-0.280	-0.568	0.002
151	B	278	GLY	0	-0.042	-0.004	2.241	-21.732	-20.732	2.679	-1.568	-2.110	-0.024
152	B	279	THR	0	-0.052	-0.043	2.410	-19.332	-17.877	0.948	-1.055	-1.348	-0.014
153	B	280	THR	0	-0.008	-0.048	5.080	4.447	4.519	-0.001	-0.004	-0.066	0.000
154	B	281	ILE	0	0.012	0.040	8.286	3.569	3.569	0.000	0.000	0.000	0.000
155	B	282	ARG	1	0.780	0.879	10.883	17.300	17.300	0.000	0.000	0.000	0.000
156	B	283	PRO	0	0.014	-0.011	13.969	0.879	0.879	0.000	0.000	0.000	0.000
157	B	284	GLY	0	0.059	0.022	12.423	-0.448	-0.448	0.000	0.000	0.000	0.000
158	B	285	ARG	1	0.993	1.009	5.474	29.189	29.189	0.000	0.000	0.000	0.000
159	B	286	PRO	0	-0.051	-0.044	7.191	-4.050	-4.050	0.000	0.000	0.000	0.000
160	B	287	ILE	0	-0.015	0.029	7.472	0.554	0.554	0.000	0.000	0.000	0.000
161	B	288	GLY	0	0.053	0.024	6.359	-6.611	-6.611	0.000	0.000	0.000	0.000
162	B	289	TYR	0	-0.072	-0.059	7.566	4.242	4.242	0.000	0.000	0.000	0.000
163	B	290	GLY	0	0.057	0.030	9.007	-3.239	-3.239	0.000	0.000	0.000	0.000
164	B	291	GLU	-1	-0.794	-0.876	11.801	-18.357	-18.357	0.000	0.000	0.000	0.000
165	B	292	ARG	1	0.900	0.949	15.460	16.549	16.549	0.000	0.000	0.000	0.000
166	B	293	VAL	0	0.010	0.004	14.015	1.071	1.071	0.000	0.000	0.000	0.000
167	B	294	PHE	0	0.013	-0.001	11.541	-1.944	-1.944	0.000	0.000	0.000	0.000
168	B	295	VAL	0	0.023	0.017	10.534	1.636	1.636	0.000	0.000	0.000	0.000
169	B	296	MET	0	-0.022	-0.021	11.215	-1.533	-1.533	0.000	0.000	0.000	0.000
170	B	297	SER	0	-0.021	-0.028	13.670	0.335	0.335	0.000	0.000	0.000	0.000
171	B	298	GLY	0	0.118	0.059	15.054	0.626	0.626	0.000	0.000	0.000	0.000
172	B	299	TYR	0	-0.060	-0.033	16.809	0.657	0.657	0.000	0.000	0.000	0.000
173	B	300	PRO	0	0.121	0.052	18.963	-0.627	-0.627	0.000	0.000	0.000	0.000
174	B	301	VAL	0	-0.001	0.007	19.491	-0.280	-0.280	0.000	0.000	0.000	0.000
175	B	302	ALA	0	-0.040	-0.015	15.186	-0.459	-0.459	0.000	0.000	0.000	0.000
176	B	303	VAL	0	0.037	0.034	15.834	-0.965	-0.965	0.000	0.000	0.000	0.000
177	B	304	PHE	0	0.039	0.007	17.578	-0.297	-0.297	0.000	0.000	0.000	0.000
178	B	305	THR	0	-0.049	-0.039	14.580	0.068	0.068	0.000	0.000	0.000	0.000
179	B	306	GLN	0	0.014	-0.003	11.303	0.892	0.892	0.000	0.000	0.000	0.000
180	B	307	PHE	0	0.043	0.018	14.414	-0.592	-0.592	0.000	0.000	0.000	0.000
181	B	308	HIS	0	0.030	0.009	17.425	-0.163	-0.163	0.000	0.000	0.000	0.000
182	B	309	LEU	0	-0.049	-0.003	13.501	0.337	0.337	0.000	0.000	0.000	0.000
183	B	310	PHE	0	0.031	0.027	8.918	-1.197	-1.197	0.000	0.000	0.000	0.000
184	B	311	VAL	0	0.020	0.020	14.332	0.679	0.679	0.000	0.000	0.000	0.000
185	B	312	LYS	1	0.781	0.903	16.914	15.491	15.491	0.000	0.000	0.000	0.000
186	B	313	HIS	0	0.046	0.034	15.831	1.231	1.231	0.000	0.000	0.000	0.000
187	B	314	ALA	0	0.015	0.009	15.988	0.386	0.386	0.000	0.000	0.000	0.000
188	B	315	LEU	0	-0.003	0.003	17.932	0.540	0.540	0.000	0.000	0.000	0.000
189	B	316	ALA	0	0.007	0.009	21.528	0.609	0.609	0.000	0.000	0.000	0.000
190	B	317	LYS	1	0.815	0.892	17.857	17.004	17.004	0.000	0.000	0.000	0.000
191	B	318	LEU	0	0.001	0.003	19.969	0.459	0.459	0.000	0.000	0.000	0.000
192	B	319	VAL	0	0.019	0.016	22.809	0.506	0.506	0.000	0.000	0.000	0.000
193	B	320	GLY	0	0.047	0.035	24.938	0.482	0.482	0.000	0.000	0.000	0.000
194	B	321	ALA	0	-0.037	-0.003	25.738	0.411	0.411	0.000	0.000	0.000	0.000
195	B	322	LYS	1	0.842	0.908	26.284	11.127	11.127	0.000	0.000	0.000	0.000
196	B	323	ASP	-1	-0.919	-0.963	28.267	-10.136	-10.136	0.000	0.000	0.000	0.000
197	B	324	TYR	0	-0.014	-0.016	20.341	0.393	0.393	0.000	0.000	0.000	0.000
198	B	325	GLU	-1	-0.874	-0.940	21.866	-14.500	-14.500	0.000	0.000	0.000	0.000
199	B	326	VAL	0	0.021	0.007	26.180	0.319	0.319	0.000	0.000	0.000	0.000
200	B	327	LYS	1	0.938	0.980	23.127	12.638	12.638	0.000	0.000	0.000	0.000
201	B	328	VAL	0	-0.008	-0.004	27.464	0.386	0.386	0.000	0.000	0.000	0.000
202	B	329	ARG	1	0.825	0.901	28.159	10.022	10.022	0.000	0.000	0.000	0.000
203	B	330	ALA	0	-0.008	-0.012	30.089	0.267	0.267	0.000	0.000	0.000	0.000
204	B	331	VAL	0	0.025	0.023	30.951	-0.270	-0.270	0.000	0.000	0.000	0.000
205	B	332	LEU	0	-0.001	0.009	27.422	0.025	0.025	0.000	0.000	0.000	0.000
206	B	333	GLU	-1	-0.826	-0.913	31.633	-8.448	-8.448	0.000	0.000	0.000	0.000
207	B	334	ASP	-1	-0.860	-0.940	30.450	-9.366	-9.366	0.000	0.000	0.000	0.000
208	B	335	ASP	-1	-0.730	-0.835	28.320	-10.272	-10.272	0.000	0.000	0.000	0.000
209	B	336	VAL	0	-0.074	-0.042	23.278	-0.050	-0.050	0.000	0.000	0.000	0.000
210	B	337	PRO	0	0.014	0.024	23.147	-0.262	-0.262	0.000	0.000	0.000	0.000
211	B	338	SER	0	-0.012	-0.040	18.569	-0.556	-0.556	0.000	0.000	0.000	0.000
212	B	339	GLN	0	-0.009	0.000	13.873	-0.197	-0.197	0.000	0.000	0.000	0.000
213	B	340	LEU	0	0.043	0.044	14.830	-0.976	-0.976	0.000	0.000	0.000	0.000
214	B	341	GLY	0	-0.012	-0.012	11.012	-0.345	-0.345	0.000	0.000	0.000	0.000
215	B	342	ARG	1	0.716	0.827	10.113	21.593	21.593	0.000	0.000	0.000	0.000
216	B	343	TYR	0	0.093	0.062	11.892	1.304	1.304	0.000	0.000	0.000	0.000
217	B	344	GLU	-1	-0.809	-0.864	13.558	-16.226	-16.226	0.000	0.000	0.000	0.000
218	B	345	PHE	0	0.043	0.019	16.351	0.853	0.853	0.000	0.000	0.000	0.000
219	B	346	VAL	0	-0.019	-0.012	18.050	0.449	0.449	0.000	0.000	0.000	0.000
220	B	347	ARG	1	0.834	0.910	19.968	14.524	14.524	0.000	0.000	0.000	0.000
221	B	348	VAL	0	-0.009	-0.017	24.120	0.268	0.268	0.000	0.000	0.000	0.000
222	B	349	MET	0	0.000	0.014	27.642	0.132	0.132	0.000	0.000	0.000	0.000
223	B	350	TYR	0	0.016	0.009	30.261	0.191	0.191	0.000	0.000	0.000	0.000
224	B	351	ARG	1	0.930	0.941	31.981	8.603	8.603	0.000	0.000	0.000	0.000
225	B	352	ASP	-1	-0.890	-0.943	35.784	-7.981	-7.981	0.000	0.000	0.000	0.000
226	B	353	GLY	0	0.047	0.036	35.528	0.123	0.123	0.000	0.000	0.000	0.000
227	B	354	LYS	1	0.815	0.910	34.364	8.283	8.283	0.000	0.000	0.000	0.000
228	B	355	ALA	0	0.059	0.011	29.489	-0.128	-0.128	0.000	0.000	0.000	0.000
229	B	356	LYS	1	0.854	0.936	31.450	9.085	9.085	0.000	0.000	0.000	0.000
230	B	357	VAL	0	0.017	0.007	26.218	-0.270	-0.270	0.000	0.000	0.000	0.000
231	B	358	ILE	0	-0.031	-0.007	27.194	0.227	0.227	0.000	0.000	0.000	0.000
232	B	359	LYS	1	0.894	0.968	26.589	10.226	10.226	0.000	0.000	0.000	0.000
233	B	360	LYS	1	0.946	0.960	25.766	10.759	10.759	0.000	0.000	0.000	0.000
234	B	361	LYS	1	0.867	0.925	20.183	14.223	14.223	0.000	0.000	0.000	0.000
235	B	362	GLY	0	0.008	0.006	20.521	-0.719	-0.719	0.000	0.000	0.000	0.000
236	B	363	SER	0	0.022	-0.002	19.964	0.510	0.510	0.000	0.000	0.000	0.000
237	B	364	GLY	0	0.063	0.039	21.165	-0.047	-0.047	0.000	0.000	0.000	0.000
238	B	365	ILE	0	-0.036	-0.012	24.143	0.616	0.616	0.000	0.000	0.000	0.000
239	B	366	ILE	0	0.102	0.042	25.712	-0.111	-0.111	0.000	0.000	0.000	0.000
240	B	367	SER	0	0.014	0.006	26.892	0.013	0.013	0.000	0.000	0.000	0.000
241	B	368	SER	0	-0.041	-0.024	24.711	-0.036	-0.036	0.000	0.000	0.000	0.000
242	B	369	LEU	0	0.007	0.027	22.336	-0.204	-0.204	0.000	0.000	0.000	0.000
243	B	370	VAL	0	0.052	0.038	26.400	0.143	0.143	0.000	0.000	0.000	0.000
244	B	371	GLN	0	-0.038	-0.019	29.909	0.066	0.066	0.000	0.000	0.000	0.000
245	B	372	SER	0	-0.069	-0.036	26.856	-0.088	-0.088	0.000	0.000	0.000	0.000
246	B	373	ASN	0	-0.008	-0.017	29.040	-0.131	-0.131	0.000	0.000	0.000	0.000
247	B	374	ALA	0	0.029	0.026	26.351	0.020	0.020	0.000	0.000	0.000	0.000
248	B	375	TYR	0	0.007	0.006	19.253	0.074	0.074	0.000	0.000	0.000	0.000
249	B	376	LEU	0	0.031	0.031	22.441	0.157	0.157	0.000	0.000	0.000	0.000
250	B	377	VAL	0	-0.020	-0.015	17.635	-0.393	-0.393	0.000	0.000	0.000	0.000
251	B	378	VAL	0	-0.019	-0.014	18.086	0.781	0.781	0.000	0.000	0.000	0.000
252	B	379	PRO	0	0.028	0.016	15.038	-0.980	-0.980	0.000	0.000	0.000	0.000
253	B	380	GLU	-1	-0.734	-0.845	9.969	-26.736	-26.736	0.000	0.000	0.000	0.000
254	B	381	ASP	-1	-0.879	-0.935	13.886	-17.212	-17.212	0.000	0.000	0.000	0.000
255	B	382	VAL	0	-0.043	-0.019	16.596	1.187	1.187	0.000	0.000	0.000	0.000
256	B	383	GLU	-1	-0.839	-0.926	18.472	-15.213	-15.213	0.000	0.000	0.000	0.000
257	B	384	GLY	0	-0.061	-0.043	19.932	0.064	0.064	0.000	0.000	0.000	0.000
258	B	385	TYR	0	-0.001	0.004	22.262	-0.081	-0.081	0.000	0.000	0.000	0.000
259	B	386	ARG	1	0.826	0.879	26.182	10.585	10.585	0.000	0.000	0.000	0.000
260	B	387	ARG	1	0.885	0.921	29.780	8.647	8.647	0.000	0.000	0.000	0.000
261	B	388	GLY	0	-0.019	-0.007	32.676	0.203	0.203	0.000	0.000	0.000	0.000
262	B	389	GLU	-1	-0.827	-0.896	28.558	-10.907	-10.907	0.000	0.000	0.000	0.000
263	B	390	GLU	-1	-0.856	-0.914	31.359	-9.452	-9.452	0.000	0.000	0.000	0.000
264	B	391	VAL	0	0.021	0.012	25.924	-0.253	-0.253	0.000	0.000	0.000	0.000
265	B	392	TRP	0	-0.006	-0.018	24.516	0.357	0.357	0.000	0.000	0.000	0.000
266	B	393	VAL	0	-0.026	-0.017	24.765	-0.434	-0.434	0.000	0.000	0.000	0.000
267	B	394	THR	0	0.023	0.013	22.523	0.489	0.489	0.000	0.000	0.000	0.000
268	B	395	LEU	0	0.008	0.010	25.083	-0.113	-0.113	0.000	0.000	0.000	0.000
269	B	396	TYR	0	-0.067	-0.038	23.643	-0.254	-0.254	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:6:ARG)