FMO DATABASE

FMODB ID: G6VL1

Calculation Name: 4AVF-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4AVF

Chain ID: B

ChEMBL ID:

UniProt ID: Q9HXM5

Base Structure: X-ray

Registration Date: 2023-06-22

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	316
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4235584.02675
FMO2-HF: Nuclear repulsion	4119460.047414
FMO2-HF: Total energy	-116123.979337
FMO2-MP2: Total energy	-116459.209531

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:1:MET)

Summations of interaction energy for fragment #1(B:1: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.
1.85	3.68	-0.012	-0.884	-0.935	0.004

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.059 / q_NPA : 0.026

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	3	ARG	1	0.970	0.978	3.878	1.143	2.973	-0.012	-0.884	-0.935	0.004
4	B	4	ILE	0	0.005	0.010	6.274	0.697	0.697	0.000	0.000	0.000	0.000
5	B	5	SER	0	-0.027	-0.004	8.560	-0.017	-0.017	0.000	0.000	0.000	0.000
6	B	6	GLN	0	0.036	0.000	11.572	0.078	0.078	0.000	0.000	0.000	0.000
7	B	7	GLU	-1	-0.819	-0.872	13.260	-0.516	-0.516	0.000	0.000	0.000	0.000
8	B	8	ALA	0	-0.036	-0.015	14.956	0.034	0.034	0.000	0.000	0.000	0.000
9	B	9	LEU	0	0.029	0.014	18.070	0.014	0.014	0.000	0.000	0.000	0.000
10	B	10	THR	0	-0.051	-0.050	21.416	0.007	0.007	0.000	0.000	0.000	0.000
11	B	11	PHE	0	0.020	-0.008	24.488	0.001	0.001	0.000	0.000	0.000	0.000
12	B	12	ASP	-1	-0.933	-0.972	26.824	-0.170	-0.170	0.000	0.000	0.000	0.000
13	B	13	ASP	-1	-0.840	-0.896	22.387	-0.293	-0.293	0.000	0.000	0.000	0.000
14	B	14	VAL	0	-0.046	-0.019	25.158	-0.003	-0.003	0.000	0.000	0.000	0.000
15	B	15	LEU	0	-0.024	-0.020	27.723	0.013	0.013	0.000	0.000	0.000	0.000
16	B	16	LEU	0	0.008	0.005	31.115	-0.007	-0.007	0.000	0.000	0.000	0.000
17	B	17	ILE	0	-0.037	-0.009	31.059	0.007	0.007	0.000	0.000	0.000	0.000
18	B	18	PRO	0	-0.030	-0.016	34.969	0.001	0.001	0.000	0.000	0.000	0.000
19	B	19	GLY	0	0.035	0.011	38.302	-0.003	-0.003	0.000	0.000	0.000	0.000
20	B	20	TYR	0	-0.081	-0.034	40.085	0.004	0.004	0.000	0.000	0.000	0.000
21	B	21	SER	0	0.009	-0.009	43.568	-0.001	-0.001	0.000	0.000	0.000	0.000
22	B	22	GLU	-1	-0.899	-0.948	45.710	-0.074	-0.074	0.000	0.000	0.000	0.000
23	B	23	VAL	0	-0.032	-0.009	47.671	0.003	0.003	0.000	0.000	0.000	0.000
24	B	24	LEU	0	0.009	0.003	47.899	-0.003	-0.003	0.000	0.000	0.000	0.000
25	B	25	PRO	0	0.070	0.022	46.654	-0.001	-0.001	0.000	0.000	0.000	0.000
26	B	26	LYS	1	0.843	0.916	48.099	0.064	0.064	0.000	0.000	0.000	0.000
27	B	27	ASP	-1	-0.859	-0.930	50.731	-0.069	-0.069	0.000	0.000	0.000	0.000
28	B	28	VAL	0	-0.021	0.022	45.310	0.000	0.000	0.000	0.000	0.000	0.000
29	B	29	SER	0	-0.021	-0.017	46.959	0.002	0.002	0.000	0.000	0.000	0.000
30	B	30	LEU	0	0.002	-0.024	43.698	-0.004	-0.004	0.000	0.000	0.000	0.000
31	B	31	LYS	1	0.962	0.991	44.339	0.081	0.081	0.000	0.000	0.000	0.000
32	B	32	THR	0	-0.009	-0.013	39.821	-0.005	-0.005	0.000	0.000	0.000	0.000
33	B	33	ARG	1	0.905	0.965	40.264	0.114	0.114	0.000	0.000	0.000	0.000
34	B	34	LEU	0	-0.013	0.004	39.611	-0.006	-0.006	0.000	0.000	0.000	0.000
35	B	35	THR	0	-0.012	-0.050	38.739	-0.006	-0.006	0.000	0.000	0.000	0.000
36	B	36	ARG	1	0.922	0.950	36.180	0.143	0.143	0.000	0.000	0.000	0.000
37	B	37	GLY	0	-0.023	-0.006	40.992	0.003	0.003	0.000	0.000	0.000	0.000
38	B	38	ILE	0	-0.048	-0.003	43.504	0.006	0.006	0.000	0.000	0.000	0.000
39	B	39	GLU	-1	-0.950	-0.977	43.692	-0.099	-0.099	0.000	0.000	0.000	0.000
40	B	40	LEU	0	-0.052	-0.023	42.351	0.003	0.003	0.000	0.000	0.000	0.000
41	B	41	ASN	0	-0.025	-0.042	45.979	-0.003	-0.003	0.000	0.000	0.000	0.000
42	B	42	ILE	0	0.015	0.010	45.143	0.000	0.000	0.000	0.000	0.000	0.000
43	B	43	PRO	0	0.023	0.013	39.642	-0.001	-0.001	0.000	0.000	0.000	0.000
44	B	44	LEU	0	-0.017	-0.017	40.028	-0.006	-0.006	0.000	0.000	0.000	0.000
45	B	45	VAL	0	0.020	0.006	39.521	0.005	0.005	0.000	0.000	0.000	0.000
46	B	46	SER	0	0.012	-0.002	40.497	-0.003	-0.003	0.000	0.000	0.000	0.000
47	B	47	ALA	0	0.019	-0.014	38.198	0.000	0.000	0.000	0.000	0.000	0.000
48	B	48	ALA	0	0.034	0.042	39.264	0.007	0.007	0.000	0.000	0.000	0.000
49	B	49	MET	0	-0.066	-0.043	38.480	-0.004	-0.004	0.000	0.000	0.000	0.000
50	B	50	ASP	-1	-0.812	-0.918	41.111	-0.084	-0.084	0.000	0.000	0.000	0.000
51	B	51	THR	0	-0.032	-0.006	42.113	0.003	0.003	0.000	0.000	0.000	0.000
52	B	52	VAL	0	-0.067	-0.043	41.279	0.001	0.001	0.000	0.000	0.000	0.000
53	B	53	THR	0	0.038	0.008	43.375	0.004	0.004	0.000	0.000	0.000	0.000
54	B	54	GLU	-1	-0.826	-0.898	45.965	-0.072	-0.072	0.000	0.000	0.000	0.000
55	B	55	ALA	0	0.002	-0.008	49.101	-0.002	-0.002	0.000	0.000	0.000	0.000
56	B	56	ARG	1	0.884	0.949	52.036	0.060	0.060	0.000	0.000	0.000	0.000
57	B	57	LEU	0	0.014	0.013	46.067	0.000	0.000	0.000	0.000	0.000	0.000
58	B	58	ALA	0	-0.002	-0.006	48.415	-0.002	-0.002	0.000	0.000	0.000	0.000
59	B	59	ILE	0	-0.014	0.002	49.372	-0.001	-0.001	0.000	0.000	0.000	0.000
60	B	60	ALA	0	0.018	0.014	51.151	0.000	0.000	0.000	0.000	0.000	0.000
61	B	61	MET	0	-0.019	-0.013	44.326	-0.001	-0.001	0.000	0.000	0.000	0.000
62	B	62	ALA	0	-0.006	0.010	48.779	-0.002	-0.002	0.000	0.000	0.000	0.000
63	B	63	GLN	0	-0.033	-0.027	50.458	0.000	0.000	0.000	0.000	0.000	0.000
64	B	64	GLU	-1	-0.900	-0.960	49.182	-0.075	-0.075	0.000	0.000	0.000	0.000
65	B	65	GLY	0	-0.008	0.019	49.448	-0.001	-0.001	0.000	0.000	0.000	0.000
66	B	66	GLY	0	0.009	0.011	45.663	-0.004	-0.004	0.000	0.000	0.000	0.000
67	B	67	ILE	0	0.004	-0.003	43.477	0.004	0.004	0.000	0.000	0.000	0.000
68	B	68	GLY	0	0.071	0.035	44.356	-0.003	-0.003	0.000	0.000	0.000	0.000
69	B	69	ILE	0	-0.063	-0.023	40.315	0.001	0.001	0.000	0.000	0.000	0.000
70	B	70	ILE	0	0.034	0.006	43.394	-0.001	-0.001	0.000	0.000	0.000	0.000
71	B	71	HIS	0	-0.032	-0.020	42.534	-0.007	-0.007	0.000	0.000	0.000	0.000
72	B	72	LYS	1	0.959	0.958	36.648	0.123	0.123	0.000	0.000	0.000	0.000
73	B	73	ASN	0	-0.103	-0.035	42.493	0.002	0.002	0.000	0.000	0.000	0.000
74	B	74	MET	0	0.014	0.018	44.032	0.005	0.005	0.000	0.000	0.000	0.000
75	B	75	GLY	0	0.046	0.019	46.821	-0.002	-0.002	0.000	0.000	0.000	0.000
76	B	76	ILE	0	0.027	0.008	47.133	-0.001	-0.001	0.000	0.000	0.000	0.000
77	B	77	GLU	-1	-0.813	-0.915	49.324	-0.058	-0.058	0.000	0.000	0.000	0.000
78	B	78	GLN	0	0.020	0.010	50.997	-0.001	-0.001	0.000	0.000	0.000	0.000
79	B	79	GLN	0	0.034	0.015	43.941	0.001	0.001	0.000	0.000	0.000	0.000
80	B	80	ALA	0	0.017	0.008	49.640	-0.001	-0.001	0.000	0.000	0.000	0.000
81	B	81	ALA	0	-0.031	-0.015	51.765	0.001	0.001	0.000	0.000	0.000	0.000
82	B	82	GLU	-1	-0.787	-0.889	50.593	-0.064	-0.064	0.000	0.000	0.000	0.000
83	B	83	VAL	0	0.018	0.007	48.994	0.000	0.000	0.000	0.000	0.000	0.000
84	B	84	ARG	1	0.889	0.936	51.676	0.060	0.060	0.000	0.000	0.000	0.000
85	B	85	LYS	1	0.825	0.905	55.146	0.061	0.061	0.000	0.000	0.000	0.000
86	B	86	VAL	0	-0.022	0.007	51.108	0.001	0.001	0.000	0.000	0.000	0.000
87	B	87	LYS	1	0.744	0.844	51.531	0.076	0.076	0.000	0.000	0.000	0.000
88	B	88	LYS	1	0.918	0.952	55.498	0.055	0.055	0.000	0.000	0.000	0.000
89	B	89	HIS	0	0.000	0.025	57.486	0.002	0.002	0.000	0.000	0.000	0.000
90	B	205	THR	0	-0.001	0.006	61.291	0.000	0.000	0.000	0.000	0.000	0.000
91	B	206	TYR	0	0.016	-0.020	55.922	0.000	0.000	0.000	0.000	0.000	0.000
92	B	207	PRO	0	0.003	0.010	56.468	-0.001	-0.001	0.000	0.000	0.000	0.000
93	B	208	LEU	0	0.012	0.001	50.810	-0.001	-0.001	0.000	0.000	0.000	0.000
94	B	209	ALA	0	-0.009	0.013	51.929	-0.003	-0.003	0.000	0.000	0.000	0.000
95	B	210	SER	0	-0.024	-0.024	48.330	0.000	0.000	0.000	0.000	0.000	0.000
96	B	211	LYS	1	0.913	0.947	51.105	0.065	0.065	0.000	0.000	0.000	0.000
97	B	212	ASP	-1	-0.769	-0.873	52.051	-0.072	-0.072	0.000	0.000	0.000	0.000
98	B	213	GLU	-1	-0.901	-0.957	53.045	-0.069	-0.069	0.000	0.000	0.000	0.000
99	B	214	GLN	0	-0.059	-0.027	55.479	0.001	0.001	0.000	0.000	0.000	0.000
100	B	215	GLY	0	-0.016	-0.002	56.915	0.002	0.002	0.000	0.000	0.000	0.000
101	B	216	ARG	1	0.846	0.924	54.500	0.066	0.066	0.000	0.000	0.000	0.000
102	B	217	LEU	0	-0.004	0.005	53.075	-0.002	-0.002	0.000	0.000	0.000	0.000
103	B	218	ARG	1	0.893	0.959	48.245	0.086	0.086	0.000	0.000	0.000	0.000
104	B	219	VAL	0	-0.026	-0.017	47.808	0.000	0.000	0.000	0.000	0.000	0.000
105	B	220	GLY	0	0.048	0.015	44.035	-0.001	-0.001	0.000	0.000	0.000	0.000
106	B	221	ALA	0	-0.010	-0.001	43.739	0.003	0.003	0.000	0.000	0.000	0.000
107	B	222	ALA	0	0.004	0.015	39.407	-0.004	-0.004	0.000	0.000	0.000	0.000
108	B	223	VAL	0	0.036	0.017	39.137	0.007	0.007	0.000	0.000	0.000	0.000
109	B	224	GLY	0	-0.063	-0.028	36.681	-0.008	-0.008	0.000	0.000	0.000	0.000
110	B	225	THR	0	0.023	-0.001	33.257	0.001	0.001	0.000	0.000	0.000	0.000
111	B	226	GLY	0	0.011	0.020	36.447	0.001	0.001	0.000	0.000	0.000	0.000
112	B	227	ALA	0	0.029	0.003	38.476	0.000	0.000	0.000	0.000	0.000	0.000
113	B	228	ASP	-1	-0.848	-0.915	41.382	-0.080	-0.080	0.000	0.000	0.000	0.000
114	B	229	THR	0	-0.027	-0.022	39.450	-0.001	-0.001	0.000	0.000	0.000	0.000
115	B	230	GLY	0	-0.020	-0.012	42.253	-0.001	-0.001	0.000	0.000	0.000	0.000
116	B	231	GLU	-1	-0.898	-0.948	44.264	-0.063	-0.063	0.000	0.000	0.000	0.000
117	B	232	ARG	1	0.842	0.914	43.204	0.084	0.084	0.000	0.000	0.000	0.000
118	B	233	VAL	0	-0.009	-0.017	42.314	0.000	0.000	0.000	0.000	0.000	0.000
119	B	234	ALA	0	0.027	0.026	45.519	0.001	0.001	0.000	0.000	0.000	0.000
120	B	235	ALA	0	0.012	0.008	48.912	0.002	0.002	0.000	0.000	0.000	0.000
121	B	236	LEU	0	-0.031	-0.027	45.256	0.001	0.001	0.000	0.000	0.000	0.000
122	B	237	VAL	0	0.007	0.003	47.021	0.001	0.001	0.000	0.000	0.000	0.000
123	B	238	ALA	0	-0.018	0.001	49.621	0.002	0.002	0.000	0.000	0.000	0.000
124	B	239	ALA	0	-0.098	-0.049	51.835	0.003	0.003	0.000	0.000	0.000	0.000
125	B	240	GLY	0	-0.013	-0.009	52.360	0.001	0.001	0.000	0.000	0.000	0.000
126	B	241	VAL	0	-0.062	-0.021	46.501	-0.001	-0.001	0.000	0.000	0.000	0.000
127	B	242	ASP	-1	-0.729	-0.851	47.290	-0.082	-0.082	0.000	0.000	0.000	0.000
128	B	243	VAL	0	-0.021	-0.014	41.125	-0.003	-0.003	0.000	0.000	0.000	0.000
129	B	244	VAL	0	0.020	0.017	40.409	0.002	0.002	0.000	0.000	0.000	0.000
130	B	245	VAL	0	-0.002	-0.011	36.726	-0.006	-0.006	0.000	0.000	0.000	0.000
131	B	246	VAL	0	-0.015	-0.015	34.655	0.004	0.004	0.000	0.000	0.000	0.000
132	B	247	ASP	-1	-0.845	-0.914	34.160	-0.161	-0.161	0.000	0.000	0.000	0.000
133	B	248	THR	0	-0.068	-0.051	30.737	0.006	0.006	0.000	0.000	0.000	0.000
134	B	249	ALA	0	0.019	0.002	28.155	-0.008	-0.008	0.000	0.000	0.000	0.000
135	B	250	HIS	0	0.022	0.002	22.335	-0.011	-0.011	0.000	0.000	0.000	0.000
136	B	251	GLY	0	0.054	0.027	26.926	0.010	0.010	0.000	0.000	0.000	0.000
137	B	252	HIS	0	-0.002	0.012	20.937	0.033	0.033	0.000	0.000	0.000	0.000
138	B	253	SER	0	-0.008	-0.016	24.235	-0.008	-0.008	0.000	0.000	0.000	0.000
139	B	254	LYS	1	0.996	0.995	26.654	0.147	0.147	0.000	0.000	0.000	0.000
140	B	255	GLY	0	0.022	0.010	28.939	0.009	0.009	0.000	0.000	0.000	0.000
141	B	256	VAL	0	0.012	0.012	30.188	0.011	0.011	0.000	0.000	0.000	0.000
142	B	257	ILE	0	0.011	0.015	26.944	0.009	0.009	0.000	0.000	0.000	0.000
143	B	258	GLU	-1	-0.930	-0.980	31.493	-0.125	-0.125	0.000	0.000	0.000	0.000
144	B	259	ARG	1	0.905	0.969	34.267	0.114	0.114	0.000	0.000	0.000	0.000
145	B	260	VAL	0	0.019	0.003	33.795	0.007	0.007	0.000	0.000	0.000	0.000
146	B	261	ARG	1	1.019	1.018	31.671	0.152	0.152	0.000	0.000	0.000	0.000
147	B	262	TRP	0	-0.006	-0.010	37.127	0.005	0.005	0.000	0.000	0.000	0.000
148	B	263	VAL	0	0.005	0.001	39.668	0.006	0.006	0.000	0.000	0.000	0.000
149	B	264	LYS	1	0.852	0.934	39.555	0.116	0.116	0.000	0.000	0.000	0.000
150	B	265	GLN	0	-0.040	-0.032	39.691	-0.001	-0.001	0.000	0.000	0.000	0.000
151	B	266	THR	0	-0.057	-0.023	43.088	0.005	0.005	0.000	0.000	0.000	0.000
152	B	267	PHE	0	-0.029	-0.030	44.879	0.005	0.005	0.000	0.000	0.000	0.000
153	B	268	PRO	0	0.019	0.011	45.040	-0.003	-0.003	0.000	0.000	0.000	0.000
154	B	269	ASP	-1	-0.890	-0.938	46.130	-0.079	-0.079	0.000	0.000	0.000	0.000
155	B	270	VAL	0	-0.083	-0.023	44.315	0.000	0.000	0.000	0.000	0.000	0.000
156	B	271	GLN	0	0.013	0.026	42.083	-0.008	-0.008	0.000	0.000	0.000	0.000
157	B	272	VAL	0	0.000	-0.005	37.511	0.001	0.001	0.000	0.000	0.000	0.000
158	B	273	ILE	0	0.012	0.010	35.324	-0.005	-0.005	0.000	0.000	0.000	0.000
159	B	274	GLY	0	0.017	0.014	33.081	0.005	0.005	0.000	0.000	0.000	0.000
160	B	275	GLY	0	-0.002	0.005	30.140	-0.010	-0.010	0.000	0.000	0.000	0.000
161	B	276	ASN	0	-0.008	-0.005	28.544	0.019	0.019	0.000	0.000	0.000	0.000
162	B	277	ILE	0	-0.019	-0.011	25.349	-0.013	-0.013	0.000	0.000	0.000	0.000
163	B	278	ALA	0	0.020	-0.006	22.200	0.011	0.011	0.000	0.000	0.000	0.000
164	B	279	THR	0	0.032	0.020	18.888	-0.018	-0.018	0.000	0.000	0.000	0.000
165	B	280	ALA	0	0.105	0.045	20.927	0.029	0.029	0.000	0.000	0.000	0.000
166	B	281	GLU	-1	-0.953	-0.982	18.661	-0.417	-0.417	0.000	0.000	0.000	0.000
167	B	282	ALA	0	-0.008	-0.005	22.046	0.027	0.027	0.000	0.000	0.000	0.000
168	B	283	ALA	0	0.010	-0.003	24.231	0.026	0.026	0.000	0.000	0.000	0.000
169	B	284	LYS	1	0.967	0.982	23.777	0.312	0.312	0.000	0.000	0.000	0.000
170	B	285	ALA	0	0.016	0.019	25.609	0.018	0.018	0.000	0.000	0.000	0.000
171	B	286	LEU	0	-0.029	-0.023	27.479	0.019	0.019	0.000	0.000	0.000	0.000
172	B	287	ALA	0	0.003	0.002	30.053	0.014	0.014	0.000	0.000	0.000	0.000
173	B	288	GLU	-1	-0.945	-0.959	30.072	-0.154	-0.154	0.000	0.000	0.000	0.000
174	B	289	ALA	0	-0.104	-0.054	31.855	0.011	0.011	0.000	0.000	0.000	0.000
175	B	290	GLY	0	0.024	0.009	33.588	0.010	0.010	0.000	0.000	0.000	0.000
176	B	291	ALA	0	-0.053	-0.023	33.690	0.007	0.007	0.000	0.000	0.000	0.000
177	B	292	ASP	-1	-0.805	-0.884	35.659	-0.122	-0.122	0.000	0.000	0.000	0.000
178	B	293	ALA	0	0.038	-0.006	35.220	0.002	0.002	0.000	0.000	0.000	0.000
179	B	294	VAL	0	-0.015	0.010	29.686	-0.001	-0.001	0.000	0.000	0.000	0.000
180	B	295	LYS	1	0.792	0.884	31.726	0.169	0.169	0.000	0.000	0.000	0.000
181	B	296	VAL	0	0.007	-0.004	26.567	-0.011	-0.011	0.000	0.000	0.000	0.000
182	B	297	GLY	0	0.052	0.030	27.170	0.012	0.012	0.000	0.000	0.000	0.000
183	B	298	ILE	0	0.010	0.017	23.157	0.012	0.012	0.000	0.000	0.000	0.000
184	B	299	GLY	0	0.018	0.019	23.749	-0.024	-0.024	0.000	0.000	0.000	0.000
185	B	300	PRO	0	0.022	0.052	23.809	-0.022	-0.022	0.000	0.000	0.000	0.000
186	B	301	GLY	0	0.059	-0.013	25.306	0.019	0.019	0.000	0.000	0.000	0.000
187	B	302	SER	0	-0.038	-0.036	24.384	-0.012	-0.012	0.000	0.000	0.000	0.000
188	B	303	ILE	0	0.036	0.014	24.639	-0.008	-0.008	0.000	0.000	0.000	0.000
189	B	304	CYS	0	-0.032	0.013	25.894	0.013	0.013	0.000	0.000	0.000	0.000
190	B	305	THR	0	0.077	0.022	26.177	-0.005	-0.005	0.000	0.000	0.000	0.000
191	B	306	THR	0	-0.014	-0.006	23.219	0.007	0.007	0.000	0.000	0.000	0.000
192	B	307	ARG	1	0.878	0.932	21.466	0.282	0.282	0.000	0.000	0.000	0.000
193	B	308	ILE	0	-0.009	0.010	21.440	-0.010	-0.010	0.000	0.000	0.000	0.000
194	B	309	VAL	0	-0.028	-0.015	23.066	0.007	0.007	0.000	0.000	0.000	0.000
195	B	310	ALA	0	-0.007	-0.008	21.804	0.006	0.006	0.000	0.000	0.000	0.000
196	B	311	GLY	0	0.012	0.026	18.465	-0.024	-0.024	0.000	0.000	0.000	0.000
197	B	312	VAL	0	-0.041	-0.016	17.750	-0.059	-0.059	0.000	0.000	0.000	0.000
198	B	313	GLY	0	-0.006	-0.033	19.103	0.049	0.049	0.000	0.000	0.000	0.000
199	B	314	VAL	0	-0.043	-0.006	18.670	-0.057	-0.057	0.000	0.000	0.000	0.000
200	B	315	PRO	0	-0.044	-0.016	19.105	0.043	0.043	0.000	0.000	0.000	0.000
201	B	316	GLN	0	0.073	0.009	22.121	-0.032	-0.032	0.000	0.000	0.000	0.000
202	B	317	ILE	0	0.002	0.026	24.459	0.006	0.006	0.000	0.000	0.000	0.000
203	B	318	SER	0	0.046	0.020	20.285	-0.001	-0.001	0.000	0.000	0.000	0.000
204	B	319	ALA	0	-0.023	0.005	22.388	-0.009	-0.009	0.000	0.000	0.000	0.000
205	B	320	ILE	0	-0.031	-0.016	23.485	0.006	0.006	0.000	0.000	0.000	0.000
206	B	321	ALA	0	0.075	0.048	24.064	0.007	0.007	0.000	0.000	0.000	0.000
207	B	322	ASN	0	-0.070	-0.044	19.182	0.015	0.015	0.000	0.000	0.000	0.000
208	B	323	VAL	0	-0.053	-0.033	23.347	0.006	0.006	0.000	0.000	0.000	0.000
209	B	324	ALA	0	-0.010	-0.009	26.019	0.013	0.013	0.000	0.000	0.000	0.000
210	B	325	ALA	0	0.039	0.026	24.700	0.012	0.012	0.000	0.000	0.000	0.000
211	B	326	ALA	0	-0.094	-0.042	24.507	0.006	0.006	0.000	0.000	0.000	0.000
212	B	327	LEU	0	-0.016	-0.008	26.244	0.010	0.010	0.000	0.000	0.000	0.000
213	B	328	GLU	-1	-0.898	-0.904	29.581	-0.190	-0.190	0.000	0.000	0.000	0.000
214	B	329	GLY	0	-0.003	-0.004	31.515	-0.001	-0.001	0.000	0.000	0.000	0.000
215	B	330	THR	0	-0.045	-0.053	31.384	0.009	0.009	0.000	0.000	0.000	0.000
216	B	331	GLY	0	-0.010	-0.013	34.518	0.008	0.008	0.000	0.000	0.000	0.000
217	B	332	VAL	0	-0.046	-0.013	33.313	0.008	0.008	0.000	0.000	0.000	0.000
218	B	333	PRO	0	-0.021	0.005	33.937	-0.010	-0.010	0.000	0.000	0.000	0.000
219	B	334	LEU	0	0.011	0.012	29.468	-0.005	-0.005	0.000	0.000	0.000	0.000
220	B	335	ILE	0	0.002	-0.002	33.064	0.006	0.006	0.000	0.000	0.000	0.000
221	B	336	ALA	0	0.006	0.001	31.276	-0.011	-0.011	0.000	0.000	0.000	0.000
222	B	337	ASP	-1	-0.827	-0.921	31.213	-0.154	-0.154	0.000	0.000	0.000	0.000
223	B	338	GLY	0	0.056	0.010	30.678	-0.011	-0.011	0.000	0.000	0.000	0.000
224	B	339	GLY	0	-0.057	-0.051	29.553	-0.009	-0.009	0.000	0.000	0.000	0.000
225	B	340	ILE	0	0.003	0.020	30.496	-0.001	-0.001	0.000	0.000	0.000	0.000
226	B	341	ARG	1	0.896	0.950	30.908	0.150	0.150	0.000	0.000	0.000	0.000
227	B	342	PHE	0	0.021	0.004	34.072	0.011	0.011	0.000	0.000	0.000	0.000
228	B	343	SER	0	0.046	0.020	36.853	-0.008	-0.008	0.000	0.000	0.000	0.000
229	B	344	GLY	0	0.021	0.009	36.472	-0.003	-0.003	0.000	0.000	0.000	0.000
230	B	345	ASP	-1	-0.789	-0.909	32.713	-0.167	-0.167	0.000	0.000	0.000	0.000
231	B	346	LEU	0	-0.029	-0.010	33.482	-0.010	-0.010	0.000	0.000	0.000	0.000
232	B	347	ALA	0	0.033	0.012	35.590	-0.004	-0.004	0.000	0.000	0.000	0.000
233	B	348	LYS	1	0.893	0.952	30.379	0.171	0.171	0.000	0.000	0.000	0.000
234	B	349	ALA	0	0.016	0.006	30.937	-0.011	-0.011	0.000	0.000	0.000	0.000
235	B	350	MET	0	-0.053	-0.025	31.934	-0.008	-0.008	0.000	0.000	0.000	0.000
236	B	351	VAL	0	0.035	0.023	31.469	-0.003	-0.003	0.000	0.000	0.000	0.000
237	B	352	ALA	0	-0.047	-0.011	27.838	-0.008	-0.008	0.000	0.000	0.000	0.000
238	B	353	GLY	0	0.081	0.031	28.842	-0.015	-0.015	0.000	0.000	0.000	0.000
239	B	354	ALA	0	-0.040	-0.010	31.398	0.004	0.004	0.000	0.000	0.000	0.000
240	B	355	TYR	0	0.010	0.009	33.145	0.005	0.005	0.000	0.000	0.000	0.000
241	B	356	CYS	0	-0.016	-0.003	36.124	0.011	0.011	0.000	0.000	0.000	0.000
242	B	357	VAL	0	0.023	0.016	34.793	-0.011	-0.011	0.000	0.000	0.000	0.000
243	B	358	MET	0	-0.035	0.012	35.667	0.008	0.008	0.000	0.000	0.000	0.000
244	B	359	MET	0	-0.019	0.003	36.209	-0.007	-0.007	0.000	0.000	0.000	0.000
245	B	360	GLY	0	0.084	0.019	37.895	0.004	0.004	0.000	0.000	0.000	0.000
246	B	361	SER	0	-0.018	-0.015	37.279	0.005	0.005	0.000	0.000	0.000	0.000
247	B	362	MET	0	-0.026	-0.006	38.162	0.006	0.006	0.000	0.000	0.000	0.000
248	B	363	PHE	0	0.057	0.015	40.960	0.004	0.004	0.000	0.000	0.000	0.000
249	B	364	ALA	0	0.046	0.041	42.791	0.005	0.005	0.000	0.000	0.000	0.000
250	B	365	GLY	0	-0.002	-0.013	44.456	0.000	0.000	0.000	0.000	0.000	0.000
251	B	366	THR	0	0.003	0.007	46.962	0.004	0.004	0.000	0.000	0.000	0.000
252	B	367	GLU	-1	-0.812	-0.892	49.290	-0.056	-0.056	0.000	0.000	0.000	0.000
253	B	368	GLU	-1	-0.867	-0.955	50.947	-0.067	-0.067	0.000	0.000	0.000	0.000
254	B	369	ALA	0	-0.033	0.002	47.418	0.000	0.000	0.000	0.000	0.000	0.000
255	B	370	PRO	0	0.009	0.017	47.429	0.004	0.004	0.000	0.000	0.000	0.000
256	B	371	GLY	0	0.005	0.001	49.651	-0.002	-0.002	0.000	0.000	0.000	0.000
257	B	372	GLU	-1	-0.960	-0.967	51.513	-0.049	-0.049	0.000	0.000	0.000	0.000
258	B	373	ILE	0	-0.030	-0.029	53.507	-0.001	-0.001	0.000	0.000	0.000	0.000
259	B	374	GLU	-1	-0.846	-0.896	52.775	-0.048	-0.048	0.000	0.000	0.000	0.000
260	B	375	LEU	0	-0.042	-0.016	54.178	-0.002	-0.002	0.000	0.000	0.000	0.000
261	B	376	PHE	0	0.033	0.002	50.126	0.002	0.002	0.000	0.000	0.000	0.000
262	B	377	GLN	0	-0.016	-0.018	51.763	-0.003	-0.003	0.000	0.000	0.000	0.000
263	B	378	GLY	0	0.008	-0.002	54.430	-0.001	-0.001	0.000	0.000	0.000	0.000
264	B	379	ARG	1	0.915	0.977	49.999	0.049	0.049	0.000	0.000	0.000	0.000
265	B	380	SER	0	0.061	0.029	52.797	0.002	0.002	0.000	0.000	0.000	0.000
266	B	381	TYR	0	-0.028	-0.018	47.137	-0.002	-0.002	0.000	0.000	0.000	0.000
267	B	382	LYS	1	0.780	0.911	48.829	0.067	0.067	0.000	0.000	0.000	0.000
268	B	383	SER	0	-0.010	-0.030	49.141	-0.002	-0.002	0.000	0.000	0.000	0.000
269	B	384	TYR	0	0.024	0.007	45.931	-0.001	-0.001	0.000	0.000	0.000	0.000
270	B	422	ARG	1	0.966	0.983	42.385	0.076	0.076	0.000	0.000	0.000	0.000
271	B	423	VAL	0	-0.054	-0.013	43.406	-0.002	-0.002	0.000	0.000	0.000	0.000
272	B	424	PRO	0	0.009	-0.006	44.161	0.003	0.003	0.000	0.000	0.000	0.000
273	B	425	TYR	0	-0.031	-0.039	47.215	-0.003	-0.003	0.000	0.000	0.000	0.000
274	B	426	LYS	1	0.847	0.918	42.999	0.087	0.087	0.000	0.000	0.000	0.000
275	B	427	GLY	0	0.022	0.028	49.108	-0.001	-0.001	0.000	0.000	0.000	0.000
276	B	428	ALA	0	0.029	0.009	51.336	-0.002	-0.002	0.000	0.000	0.000	0.000
277	B	429	LEU	0	0.027	0.002	46.429	-0.002	-0.002	0.000	0.000	0.000	0.000
278	B	430	SER	0	0.043	0.021	48.883	-0.003	-0.003	0.000	0.000	0.000	0.000
279	B	431	ALA	0	-0.003	0.007	50.506	-0.001	-0.001	0.000	0.000	0.000	0.000
280	B	432	ILE	0	-0.012	-0.008	44.306	-0.002	-0.002	0.000	0.000	0.000	0.000
281	B	433	VAL	0	0.020	0.008	45.648	-0.005	-0.005	0.000	0.000	0.000	0.000
282	B	434	HIS	0	0.020	0.015	46.342	-0.004	-0.004	0.000	0.000	0.000	0.000
283	B	435	GLN	0	0.004	0.001	43.348	-0.006	-0.006	0.000	0.000	0.000	0.000
284	B	436	LEU	0	-0.029	-0.027	40.246	-0.004	-0.004	0.000	0.000	0.000	0.000
285	B	437	MET	0	0.021	0.011	42.653	-0.006	-0.006	0.000	0.000	0.000	0.000
286	B	438	GLY	0	-0.014	0.005	44.925	-0.001	-0.001	0.000	0.000	0.000	0.000
287	B	439	GLY	0	-0.005	0.001	42.121	0.000	0.000	0.000	0.000	0.000	0.000
288	B	440	LEU	0	0.012	0.004	38.987	-0.003	-0.003	0.000	0.000	0.000	0.000
289	B	441	ARG	1	0.898	0.942	41.523	0.085	0.085	0.000	0.000	0.000	0.000
290	B	442	ALA	0	-0.011	-0.002	43.262	0.001	0.001	0.000	0.000	0.000	0.000
291	B	443	ALA	0	0.011	0.010	38.414	0.000	0.000	0.000	0.000	0.000	0.000
292	B	444	MET	0	-0.058	-0.028	40.329	-0.003	-0.003	0.000	0.000	0.000	0.000
293	B	445	GLY	0	0.030	0.023	41.884	0.001	0.001	0.000	0.000	0.000	0.000
294	B	446	TYR	0	-0.021	-0.020	40.293	0.002	0.002	0.000	0.000	0.000	0.000
295	B	447	THR	0	-0.019	-0.009	37.083	-0.001	-0.001	0.000	0.000	0.000	0.000
296	B	448	GLY	0	0.008	0.024	39.750	-0.002	-0.002	0.000	0.000	0.000	0.000
297	B	449	SER	0	-0.028	-0.009	39.654	-0.002	-0.002	0.000	0.000	0.000	0.000
298	B	450	ALA	0	0.024	0.003	42.117	0.002	0.002	0.000	0.000	0.000	0.000
299	B	451	ASP	-1	-0.879	-0.949	43.089	-0.105	-0.105	0.000	0.000	0.000	0.000
300	B	452	ILE	0	0.037	0.011	39.158	-0.006	-0.006	0.000	0.000	0.000	0.000
301	B	453	GLN	0	0.011	0.006	38.343	-0.011	-0.011	0.000	0.000	0.000	0.000
302	B	454	GLN	0	0.035	0.027	38.317	-0.007	-0.007	0.000	0.000	0.000	0.000
303	B	455	MET	0	-0.021	0.008	36.927	-0.005	-0.005	0.000	0.000	0.000	0.000
304	B	456	ARG	1	0.804	0.886	33.094	0.165	0.165	0.000	0.000	0.000	0.000
305	B	457	THR	0	-0.062	-0.039	33.336	-0.008	-0.008	0.000	0.000	0.000	0.000
306	B	458	GLN	0	-0.031	0.002	33.987	-0.002	-0.002	0.000	0.000	0.000	0.000
307	B	459	PRO	0	-0.019	0.003	34.615	-0.002	-0.002	0.000	0.000	0.000	0.000
308	B	460	GLN	0	0.032	0.016	30.203	-0.003	-0.003	0.000	0.000	0.000	0.000
309	B	461	PHE	0	-0.011	-0.019	27.786	0.008	0.008	0.000	0.000	0.000	0.000
310	B	462	VAL	0	-0.008	0.004	28.216	-0.004	-0.004	0.000	0.000	0.000	0.000
311	B	463	ARG	1	0.860	0.899	18.202	0.364	0.364	0.000	0.000	0.000	0.000
312	B	464	ILE	0	-0.034	-0.015	25.701	0.012	0.012	0.000	0.000	0.000	0.000
313	B	465	THR	0	-0.005	-0.015	23.363	-0.014	-0.014	0.000	0.000	0.000	0.000
314	B	466	GLY	0	0.051	0.012	23.815	0.005	0.005	0.000	0.000	0.000	0.000
315	B	467	ALA	0	-0.034	-0.007	25.497	0.010	0.010	0.000	0.000	0.000	0.000
316	B	468	GLY	0	-0.013	0.006	27.917	0.010	0.010	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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