FMO DATABASE

FMODB ID: YZR62

Calculation Name: 4AVF-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4AVF

Chain ID: C

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	314
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4189664.115132
FMO2-HF: Nuclear repulsion	4074273.92915
FMO2-HF: Total energy	-115390.185982
FMO2-MP2: Total energy	-115723.161196

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(C:1:MET)

Summations of interaction energy for fragment #1(C: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.
-0.915	1.855	0.493	-1.255	-2.008	-0.004

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.014 / q_NPA : -0.002

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	C	3	ARG	1	0.954	0.970	2.893	-1.806	0.601	0.492	-1.207	-1.693	-0.004
4	C	4	ILE	0	0.015	0.014	3.602	1.052	1.415	0.001	-0.048	-0.315	0.000
5	C	5	SER	0	-0.023	-0.002	5.309	-0.141	-0.141	0.000	0.000	0.000	0.000
6	C	6	GLN	0	0.039	0.013	7.899	0.131	0.131	0.000	0.000	0.000	0.000
7	C	7	GLU	-1	-0.819	-0.872	9.795	-0.636	-0.636	0.000	0.000	0.000	0.000
8	C	8	ALA	0	-0.040	-0.025	12.147	0.061	0.061	0.000	0.000	0.000	0.000
9	C	9	LEU	0	0.023	0.009	15.352	0.017	0.017	0.000	0.000	0.000	0.000
10	C	10	THR	0	-0.045	-0.043	18.842	0.014	0.014	0.000	0.000	0.000	0.000
11	C	11	PHE	0	0.033	-0.001	22.165	0.002	0.002	0.000	0.000	0.000	0.000
12	C	12	ASP	-1	-0.903	-0.969	25.612	-0.178	-0.178	0.000	0.000	0.000	0.000
13	C	13	ASP	-1	-0.831	-0.893	20.553	-0.329	-0.329	0.000	0.000	0.000	0.000
14	C	14	VAL	0	-0.040	-0.013	22.494	-0.001	-0.001	0.000	0.000	0.000	0.000
15	C	15	LEU	0	-0.024	-0.021	25.016	0.014	0.014	0.000	0.000	0.000	0.000
16	C	16	LEU	0	0.007	0.006	27.980	-0.006	-0.006	0.000	0.000	0.000	0.000
17	C	17	ILE	0	-0.033	-0.002	27.617	0.007	0.007	0.000	0.000	0.000	0.000
18	C	18	PRO	0	-0.033	-0.019	31.565	0.001	0.001	0.000	0.000	0.000	0.000
19	C	19	GLY	0	0.035	0.013	34.685	-0.002	-0.002	0.000	0.000	0.000	0.000
20	C	20	TYR	0	-0.050	-0.024	36.279	0.003	0.003	0.000	0.000	0.000	0.000
21	C	21	SER	0	0.015	-0.007	39.624	-0.001	-0.001	0.000	0.000	0.000	0.000
22	C	22	GLU	-1	-0.952	-0.972	41.813	-0.060	-0.060	0.000	0.000	0.000	0.000
23	C	23	VAL	0	-0.020	0.001	43.594	0.003	0.003	0.000	0.000	0.000	0.000
24	C	24	LEU	0	0.018	0.006	44.100	-0.003	-0.003	0.000	0.000	0.000	0.000
25	C	25	PRO	0	0.069	0.021	43.273	-0.001	-0.001	0.000	0.000	0.000	0.000
26	C	26	LYS	1	0.841	0.914	44.604	0.056	0.056	0.000	0.000	0.000	0.000
27	C	27	ASP	-1	-0.863	-0.931	47.032	-0.060	-0.060	0.000	0.000	0.000	0.000
28	C	28	VAL	0	-0.021	0.023	41.686	0.000	0.000	0.000	0.000	0.000	0.000
29	C	29	SER	0	-0.024	-0.017	42.912	0.002	0.002	0.000	0.000	0.000	0.000
30	C	30	LEU	0	0.001	-0.027	40.085	-0.004	-0.004	0.000	0.000	0.000	0.000
31	C	31	LYS	1	0.956	0.988	40.618	0.070	0.070	0.000	0.000	0.000	0.000
32	C	32	THR	0	-0.006	-0.013	35.954	-0.004	-0.004	0.000	0.000	0.000	0.000
33	C	33	ARG	1	0.911	0.967	36.453	0.097	0.097	0.000	0.000	0.000	0.000
34	C	34	LEU	0	-0.013	0.003	36.057	-0.007	-0.007	0.000	0.000	0.000	0.000
35	C	35	THR	0	-0.015	-0.050	35.233	-0.006	-0.006	0.000	0.000	0.000	0.000
36	C	36	ARG	1	0.916	0.944	33.208	0.116	0.116	0.000	0.000	0.000	0.000
37	C	37	GLY	0	-0.030	-0.009	37.592	0.003	0.003	0.000	0.000	0.000	0.000
38	C	38	ILE	0	-0.045	-0.001	40.030	0.005	0.005	0.000	0.000	0.000	0.000
39	C	39	GLU	-1	-0.948	-0.976	40.061	-0.084	-0.084	0.000	0.000	0.000	0.000
40	C	40	LEU	0	-0.043	-0.017	38.655	0.002	0.002	0.000	0.000	0.000	0.000
41	C	41	ASN	0	-0.035	-0.047	42.129	-0.002	-0.002	0.000	0.000	0.000	0.000
42	C	42	ILE	0	0.014	0.011	41.607	0.000	0.000	0.000	0.000	0.000	0.000
43	C	43	PRO	0	0.015	0.008	36.103	-0.001	-0.001	0.000	0.000	0.000	0.000
44	C	44	LEU	0	-0.019	-0.017	36.634	-0.007	-0.007	0.000	0.000	0.000	0.000
45	C	45	VAL	0	0.024	0.009	36.257	0.005	0.005	0.000	0.000	0.000	0.000
46	C	46	SER	0	0.004	-0.006	37.446	-0.004	-0.004	0.000	0.000	0.000	0.000
47	C	47	ALA	0	0.030	-0.011	35.641	0.000	0.000	0.000	0.000	0.000	0.000
48	C	48	ALA	0	0.030	0.040	36.598	0.007	0.007	0.000	0.000	0.000	0.000
49	C	49	MET	0	-0.069	-0.045	36.253	-0.004	-0.004	0.000	0.000	0.000	0.000
50	C	50	ASP	-1	-0.807	-0.917	38.964	-0.081	-0.081	0.000	0.000	0.000	0.000
51	C	51	THR	0	0.006	0.018	40.375	0.002	0.002	0.000	0.000	0.000	0.000
52	C	52	VAL	0	-0.076	-0.051	39.029	0.000	0.000	0.000	0.000	0.000	0.000
53	C	53	THR	0	0.026	0.004	40.674	0.004	0.004	0.000	0.000	0.000	0.000
54	C	54	GLU	-1	-0.816	-0.897	43.392	-0.068	-0.068	0.000	0.000	0.000	0.000
55	C	55	ALA	0	-0.005	-0.011	46.584	-0.001	-0.001	0.000	0.000	0.000	0.000
56	C	56	ARG	1	0.878	0.947	49.291	0.056	0.056	0.000	0.000	0.000	0.000
57	C	57	LEU	0	0.022	0.017	43.354	0.000	0.000	0.000	0.000	0.000	0.000
58	C	58	ALA	0	-0.002	-0.007	45.363	-0.002	-0.002	0.000	0.000	0.000	0.000
59	C	59	ILE	0	-0.012	0.004	46.342	-0.001	-0.001	0.000	0.000	0.000	0.000
60	C	60	ALA	0	0.026	0.017	48.338	0.000	0.000	0.000	0.000	0.000	0.000
61	C	61	MET	0	-0.022	-0.012	41.211	-0.001	-0.001	0.000	0.000	0.000	0.000
62	C	62	ALA	0	-0.006	0.010	45.643	-0.001	-0.001	0.000	0.000	0.000	0.000
63	C	63	GLN	0	-0.034	-0.025	47.049	0.000	0.000	0.000	0.000	0.000	0.000
64	C	64	GLU	-1	-0.907	-0.965	46.003	-0.070	-0.070	0.000	0.000	0.000	0.000
65	C	65	GLY	0	-0.012	0.017	45.926	-0.001	-0.001	0.000	0.000	0.000	0.000
66	C	66	GLY	0	0.009	0.010	42.149	-0.004	-0.004	0.000	0.000	0.000	0.000
67	C	67	ILE	0	0.002	-0.003	40.048	0.004	0.004	0.000	0.000	0.000	0.000
68	C	68	GLY	0	0.078	0.035	41.105	-0.004	-0.004	0.000	0.000	0.000	0.000
69	C	69	ILE	0	-0.069	-0.026	37.325	0.002	0.002	0.000	0.000	0.000	0.000
70	C	70	ILE	0	0.036	0.005	40.555	-0.001	-0.001	0.000	0.000	0.000	0.000
71	C	71	HIS	0	-0.028	-0.017	40.204	-0.006	-0.006	0.000	0.000	0.000	0.000
72	C	72	LYS	1	0.960	0.959	34.893	0.113	0.113	0.000	0.000	0.000	0.000
73	C	73	ASN	0	-0.111	-0.039	40.864	0.003	0.003	0.000	0.000	0.000	0.000
74	C	74	MET	0	0.022	0.023	42.438	0.004	0.004	0.000	0.000	0.000	0.000
75	C	75	GLY	0	0.044	0.017	45.298	-0.002	-0.002	0.000	0.000	0.000	0.000
76	C	76	ILE	0	0.025	0.007	45.662	-0.002	-0.002	0.000	0.000	0.000	0.000
77	C	77	GLU	-1	-0.814	-0.918	47.668	-0.051	-0.051	0.000	0.000	0.000	0.000
78	C	78	GLN	0	0.023	0.012	49.235	-0.001	-0.001	0.000	0.000	0.000	0.000
79	C	79	GLN	0	0.034	0.016	41.715	0.002	0.002	0.000	0.000	0.000	0.000
80	C	80	ALA	0	0.013	0.007	47.496	-0.001	-0.001	0.000	0.000	0.000	0.000
81	C	81	ALA	0	-0.033	-0.017	49.495	0.001	0.001	0.000	0.000	0.000	0.000
82	C	82	GLU	-1	-0.779	-0.881	48.140	-0.059	-0.059	0.000	0.000	0.000	0.000
83	C	83	VAL	0	0.023	0.006	46.308	0.000	0.000	0.000	0.000	0.000	0.000
84	C	84	ARG	1	0.884	0.932	48.993	0.052	0.052	0.000	0.000	0.000	0.000
85	C	85	LYS	1	0.826	0.905	52.430	0.055	0.055	0.000	0.000	0.000	0.000
86	C	86	VAL	0	-0.021	0.007	48.209	0.001	0.001	0.000	0.000	0.000	0.000
87	C	87	LYS	1	0.741	0.844	48.441	0.066	0.066	0.000	0.000	0.000	0.000
88	C	88	LYS	1	0.921	0.954	52.517	0.048	0.048	0.000	0.000	0.000	0.000
89	C	89	HIS	0	-0.004	0.023	54.427	0.002	0.002	0.000	0.000	0.000	0.000
90	C	205	THR	0	0.001	0.011	57.899	0.000	0.000	0.000	0.000	0.000	0.000
91	C	206	TYR	0	0.017	-0.022	52.578	0.000	0.000	0.000	0.000	0.000	0.000
92	C	207	PRO	0	0.001	0.006	52.956	-0.001	-0.001	0.000	0.000	0.000	0.000
93	C	208	LEU	0	0.006	-0.002	47.361	0.000	0.000	0.000	0.000	0.000	0.000
94	C	209	ALA	0	-0.006	0.018	48.264	-0.003	-0.003	0.000	0.000	0.000	0.000
95	C	210	SER	0	-0.026	-0.027	44.707	0.001	0.001	0.000	0.000	0.000	0.000
96	C	211	LYS	1	0.910	0.947	47.467	0.056	0.056	0.000	0.000	0.000	0.000
97	C	212	ASP	-1	-0.771	-0.870	48.730	-0.061	-0.061	0.000	0.000	0.000	0.000
98	C	213	GLU	-1	-0.850	-0.940	49.639	-0.058	-0.058	0.000	0.000	0.000	0.000
99	C	214	GLN	0	-0.078	-0.034	52.060	0.004	0.004	0.000	0.000	0.000	0.000
100	C	215	GLY	0	-0.026	-0.003	53.464	0.002	0.002	0.000	0.000	0.000	0.000
101	C	216	ARG	1	0.850	0.926	51.438	0.056	0.056	0.000	0.000	0.000	0.000
102	C	217	LEU	0	-0.008	0.001	49.768	-0.002	-0.002	0.000	0.000	0.000	0.000
103	C	218	ARG	1	0.895	0.956	44.881	0.074	0.074	0.000	0.000	0.000	0.000
104	C	219	VAL	0	-0.029	-0.014	44.715	-0.001	-0.001	0.000	0.000	0.000	0.000
105	C	220	GLY	0	0.051	0.016	41.113	0.000	0.000	0.000	0.000	0.000	0.000
106	C	221	ALA	0	-0.014	-0.004	41.020	0.003	0.003	0.000	0.000	0.000	0.000
107	C	222	ALA	0	0.007	0.020	37.089	-0.003	-0.003	0.000	0.000	0.000	0.000
108	C	223	VAL	0	0.031	0.010	37.030	0.007	0.007	0.000	0.000	0.000	0.000
109	C	224	GLY	0	-0.063	-0.027	34.971	-0.008	-0.008	0.000	0.000	0.000	0.000
110	C	225	THR	0	0.023	-0.001	32.064	0.001	0.001	0.000	0.000	0.000	0.000
111	C	226	GLY	0	0.009	0.018	35.145	0.002	0.002	0.000	0.000	0.000	0.000
112	C	227	ALA	0	0.020	0.000	37.646	0.000	0.000	0.000	0.000	0.000	0.000
113	C	228	ASP	-1	-0.827	-0.900	40.800	-0.068	-0.068	0.000	0.000	0.000	0.000
114	C	229	THR	0	-0.057	-0.041	37.733	-0.001	-0.001	0.000	0.000	0.000	0.000
115	C	230	GLY	0	-0.022	-0.014	40.774	-0.001	-0.001	0.000	0.000	0.000	0.000
116	C	231	GLU	-1	-0.897	-0.948	42.668	-0.053	-0.053	0.000	0.000	0.000	0.000
117	C	232	ARG	1	0.854	0.917	41.422	0.074	0.074	0.000	0.000	0.000	0.000
118	C	233	VAL	0	-0.008	-0.013	40.168	0.000	0.000	0.000	0.000	0.000	0.000
119	C	234	ALA	0	0.024	0.023	43.328	0.001	0.001	0.000	0.000	0.000	0.000
120	C	235	ALA	0	0.011	0.007	46.753	0.002	0.002	0.000	0.000	0.000	0.000
121	C	236	LEU	0	-0.031	-0.026	42.800	0.001	0.001	0.000	0.000	0.000	0.000
122	C	237	VAL	0	0.010	0.001	44.555	0.000	0.000	0.000	0.000	0.000	0.000
123	C	238	ALA	0	-0.017	0.001	47.044	0.002	0.002	0.000	0.000	0.000	0.000
124	C	239	ALA	0	-0.097	-0.046	49.316	0.002	0.002	0.000	0.000	0.000	0.000
125	C	240	GLY	0	-0.015	-0.009	49.685	0.001	0.001	0.000	0.000	0.000	0.000
126	C	241	VAL	0	-0.061	-0.018	43.705	-0.001	-0.001	0.000	0.000	0.000	0.000
127	C	242	ASP	-1	-0.727	-0.849	44.178	-0.071	-0.071	0.000	0.000	0.000	0.000
128	C	243	VAL	0	-0.026	-0.017	38.068	-0.002	-0.002	0.000	0.000	0.000	0.000
129	C	244	VAL	0	0.018	0.014	38.130	0.001	0.001	0.000	0.000	0.000	0.000
130	C	245	VAL	0	0.007	-0.006	34.065	-0.005	-0.005	0.000	0.000	0.000	0.000
131	C	246	VAL	0	-0.015	-0.014	32.604	0.004	0.004	0.000	0.000	0.000	0.000
132	C	247	ASP	-1	-0.852	-0.922	31.729	-0.152	-0.152	0.000	0.000	0.000	0.000
133	C	248	THR	0	-0.073	-0.051	28.993	0.006	0.006	0.000	0.000	0.000	0.000
134	C	249	ALA	0	0.018	0.002	26.607	-0.009	-0.009	0.000	0.000	0.000	0.000
135	C	250	HIS	0	0.026	0.001	20.530	-0.017	-0.017	0.000	0.000	0.000	0.000
136	C	251	GLY	0	0.054	0.029	25.149	0.013	0.013	0.000	0.000	0.000	0.000
137	C	252	HIS	0	-0.001	0.010	18.718	0.031	0.031	0.000	0.000	0.000	0.000
138	C	253	SER	0	-0.005	-0.012	22.584	-0.004	-0.004	0.000	0.000	0.000	0.000
139	C	254	LYS	1	0.995	0.994	25.223	0.110	0.110	0.000	0.000	0.000	0.000
140	C	255	GLY	0	0.017	0.008	27.793	0.007	0.007	0.000	0.000	0.000	0.000
141	C	256	VAL	0	0.007	0.008	28.229	0.010	0.010	0.000	0.000	0.000	0.000
142	C	257	ILE	0	0.022	0.020	24.882	0.008	0.008	0.000	0.000	0.000	0.000
143	C	258	GLU	-1	-0.933	-0.979	29.495	-0.094	-0.094	0.000	0.000	0.000	0.000
144	C	259	ARG	1	0.907	0.968	32.555	0.095	0.095	0.000	0.000	0.000	0.000
145	C	260	VAL	0	0.020	0.002	31.161	0.006	0.006	0.000	0.000	0.000	0.000
146	C	261	ARG	1	1.019	1.016	29.805	0.118	0.118	0.000	0.000	0.000	0.000
147	C	262	TRP	0	-0.006	-0.004	34.936	0.004	0.004	0.000	0.000	0.000	0.000
148	C	263	VAL	0	0.003	-0.001	37.415	0.005	0.005	0.000	0.000	0.000	0.000
149	C	264	LYS	1	0.861	0.938	36.904	0.096	0.096	0.000	0.000	0.000	0.000
150	C	265	GLN	0	-0.041	-0.030	38.182	0.000	0.000	0.000	0.000	0.000	0.000
151	C	266	THR	0	-0.057	-0.027	40.733	0.005	0.005	0.000	0.000	0.000	0.000
152	C	267	PHE	0	-0.038	-0.037	42.374	0.004	0.004	0.000	0.000	0.000	0.000
153	C	268	PRO	0	0.031	0.019	42.187	-0.003	-0.003	0.000	0.000	0.000	0.000
154	C	269	ASP	-1	-0.908	-0.942	43.093	-0.064	-0.064	0.000	0.000	0.000	0.000
155	C	270	VAL	0	-0.096	-0.024	41.181	0.000	0.000	0.000	0.000	0.000	0.000
156	C	271	GLN	0	0.025	0.024	38.960	-0.007	-0.007	0.000	0.000	0.000	0.000
157	C	272	VAL	0	0.005	-0.002	35.015	0.001	0.001	0.000	0.000	0.000	0.000
158	C	273	ILE	0	0.003	0.006	32.341	-0.005	-0.005	0.000	0.000	0.000	0.000
159	C	274	GLY	0	0.015	0.012	30.424	0.005	0.005	0.000	0.000	0.000	0.000
160	C	275	GLY	0	0.001	0.005	27.481	-0.010	-0.010	0.000	0.000	0.000	0.000
161	C	276	ASN	0	-0.006	-0.004	25.812	0.022	0.022	0.000	0.000	0.000	0.000
162	C	277	ILE	0	-0.021	-0.012	22.518	-0.012	-0.012	0.000	0.000	0.000	0.000
163	C	278	ALA	0	0.024	-0.003	19.191	0.008	0.008	0.000	0.000	0.000	0.000
164	C	279	THR	0	0.034	0.017	15.971	-0.023	-0.023	0.000	0.000	0.000	0.000
165	C	280	ALA	0	0.095	0.039	17.559	0.034	0.034	0.000	0.000	0.000	0.000
166	C	281	GLU	-1	-0.935	-0.971	16.443	-0.339	-0.339	0.000	0.000	0.000	0.000
167	C	282	ALA	0	-0.008	-0.004	19.245	0.030	0.030	0.000	0.000	0.000	0.000
168	C	283	ALA	0	0.006	-0.005	21.566	0.027	0.027	0.000	0.000	0.000	0.000
169	C	284	LYS	1	0.977	0.986	21.573	0.219	0.219	0.000	0.000	0.000	0.000
170	C	285	ALA	0	0.046	0.036	23.367	0.018	0.018	0.000	0.000	0.000	0.000
171	C	286	LEU	0	-0.038	-0.027	25.090	0.018	0.018	0.000	0.000	0.000	0.000
172	C	287	ALA	0	0.003	0.005	27.226	0.013	0.013	0.000	0.000	0.000	0.000
173	C	288	GLU	-1	-0.953	-0.981	26.016	-0.141	-0.141	0.000	0.000	0.000	0.000
174	C	289	ALA	0	-0.134	-0.058	29.420	0.011	0.011	0.000	0.000	0.000	0.000
175	C	290	GLY	0	0.027	0.007	31.303	0.008	0.008	0.000	0.000	0.000	0.000
176	C	291	ALA	0	-0.048	-0.019	30.771	0.005	0.005	0.000	0.000	0.000	0.000
177	C	292	ASP	-1	-0.805	-0.884	32.829	-0.101	-0.101	0.000	0.000	0.000	0.000
178	C	293	ALA	0	0.042	-0.005	31.934	0.002	0.002	0.000	0.000	0.000	0.000
179	C	294	VAL	0	-0.014	0.012	26.378	-0.001	-0.001	0.000	0.000	0.000	0.000
180	C	295	LYS	1	0.808	0.899	28.674	0.159	0.159	0.000	0.000	0.000	0.000
181	C	296	VAL	0	0.009	-0.004	23.182	-0.011	-0.011	0.000	0.000	0.000	0.000
182	C	297	GLY	0	0.061	0.036	24.224	0.010	0.010	0.000	0.000	0.000	0.000
183	C	298	ILE	0	-0.004	0.012	21.008	0.015	0.015	0.000	0.000	0.000	0.000
184	C	299	GLY	0	0.011	0.012	21.217	-0.029	-0.029	0.000	0.000	0.000	0.000
185	C	300	PRO	0	0.029	0.028	21.754	-0.024	-0.024	0.000	0.000	0.000	0.000
186	C	301	GLY	0	0.030	0.004	23.779	0.000	0.000	0.000	0.000	0.000	0.000
187	C	302	SER	0	-0.008	-0.027	23.829	-0.018	-0.018	0.000	0.000	0.000	0.000
188	C	303	ILE	0	0.033	0.017	24.399	-0.010	-0.010	0.000	0.000	0.000	0.000
189	C	304	CYS	0	-0.056	-0.001	24.748	0.011	0.011	0.000	0.000	0.000	0.000
190	C	305	THR	0	0.104	0.037	25.660	-0.007	-0.007	0.000	0.000	0.000	0.000
191	C	306	THR	0	-0.018	-0.010	21.831	0.008	0.008	0.000	0.000	0.000	0.000
192	C	307	ARG	1	0.881	0.936	20.638	0.311	0.311	0.000	0.000	0.000	0.000
193	C	308	ILE	0	-0.013	0.009	21.352	-0.011	-0.011	0.000	0.000	0.000	0.000
194	C	309	VAL	0	-0.020	-0.010	23.513	0.007	0.007	0.000	0.000	0.000	0.000
195	C	310	ALA	0	-0.012	-0.013	21.447	0.009	0.009	0.000	0.000	0.000	0.000
196	C	311	GLY	0	0.013	0.026	18.392	-0.019	-0.019	0.000	0.000	0.000	0.000
197	C	312	VAL	0	-0.042	-0.015	16.933	-0.067	-0.067	0.000	0.000	0.000	0.000
198	C	313	GLY	0	-0.006	-0.034	17.180	0.053	0.053	0.000	0.000	0.000	0.000
199	C	314	VAL	0	-0.046	-0.009	15.871	-0.072	-0.072	0.000	0.000	0.000	0.000
200	C	315	PRO	0	-0.033	-0.010	16.563	0.052	0.052	0.000	0.000	0.000	0.000
201	C	316	GLN	0	0.071	0.010	19.611	-0.035	-0.035	0.000	0.000	0.000	0.000
202	C	317	ILE	0	0.012	0.026	21.213	0.010	0.010	0.000	0.000	0.000	0.000
203	C	318	SER	0	0.041	0.018	16.905	-0.002	-0.002	0.000	0.000	0.000	0.000
204	C	319	ALA	0	-0.017	0.005	19.054	-0.005	-0.005	0.000	0.000	0.000	0.000
205	C	320	ILE	0	-0.031	-0.016	19.996	0.013	0.013	0.000	0.000	0.000	0.000
206	C	321	ALA	0	0.061	0.040	20.119	0.013	0.013	0.000	0.000	0.000	0.000
207	C	322	ASN	0	-0.074	-0.053	15.323	0.029	0.029	0.000	0.000	0.000	0.000
208	C	323	VAL	0	-0.044	-0.024	19.398	0.015	0.015	0.000	0.000	0.000	0.000
209	C	324	ALA	0	-0.006	-0.008	22.296	0.018	0.018	0.000	0.000	0.000	0.000
210	C	325	ALA	0	0.007	0.009	20.669	0.017	0.017	0.000	0.000	0.000	0.000
211	C	326	ALA	0	-0.069	-0.029	20.926	0.011	0.011	0.000	0.000	0.000	0.000
212	C	327	LEU	0	-0.031	-0.015	22.593	0.014	0.014	0.000	0.000	0.000	0.000
213	C	328	GLU	-1	-0.878	-0.895	25.816	-0.132	-0.132	0.000	0.000	0.000	0.000
214	C	329	GLY	0	-0.005	0.000	27.634	0.002	0.002	0.000	0.000	0.000	0.000
215	C	330	THR	0	-0.069	-0.066	28.058	0.009	0.009	0.000	0.000	0.000	0.000
216	C	331	GLY	0	-0.004	-0.011	31.018	0.008	0.008	0.000	0.000	0.000	0.000
217	C	332	VAL	0	-0.045	-0.011	29.921	0.006	0.006	0.000	0.000	0.000	0.000
218	C	333	PRO	0	-0.025	0.006	30.333	-0.009	-0.009	0.000	0.000	0.000	0.000
219	C	334	LEU	0	0.008	0.012	25.630	-0.005	-0.005	0.000	0.000	0.000	0.000
220	C	335	ILE	0	0.006	0.000	29.468	0.005	0.005	0.000	0.000	0.000	0.000
221	C	336	ALA	0	0.000	-0.002	27.938	-0.012	-0.012	0.000	0.000	0.000	0.000
222	C	337	ASP	-1	-0.824	-0.922	28.049	-0.151	-0.151	0.000	0.000	0.000	0.000
223	C	338	GLY	0	0.046	0.006	27.936	-0.012	-0.012	0.000	0.000	0.000	0.000
224	C	339	GLY	0	-0.053	-0.048	27.194	-0.009	-0.009	0.000	0.000	0.000	0.000
225	C	340	ILE	0	-0.006	0.018	28.207	-0.001	-0.001	0.000	0.000	0.000	0.000
226	C	341	ARG	1	0.868	0.935	29.750	0.170	0.170	0.000	0.000	0.000	0.000
227	C	342	PHE	0	0.008	0.004	32.920	0.011	0.011	0.000	0.000	0.000	0.000
228	C	343	SER	0	0.036	0.015	34.432	-0.008	-0.008	0.000	0.000	0.000	0.000
229	C	344	GLY	0	0.023	0.008	33.997	-0.002	-0.002	0.000	0.000	0.000	0.000
230	C	345	ASP	-1	-0.794	-0.908	30.155	-0.172	-0.172	0.000	0.000	0.000	0.000
231	C	346	LEU	0	-0.023	-0.005	30.623	-0.010	-0.010	0.000	0.000	0.000	0.000
232	C	347	ALA	0	0.027	0.008	32.430	-0.003	-0.003	0.000	0.000	0.000	0.000
233	C	348	LYS	1	0.883	0.949	27.638	0.178	0.178	0.000	0.000	0.000	0.000
234	C	349	ALA	0	0.017	0.003	27.659	-0.011	-0.011	0.000	0.000	0.000	0.000
235	C	350	MET	0	-0.053	-0.020	28.408	-0.007	-0.007	0.000	0.000	0.000	0.000
236	C	351	VAL	0	0.026	0.017	27.668	-0.002	-0.002	0.000	0.000	0.000	0.000
237	C	352	ALA	0	-0.045	-0.012	24.206	-0.007	-0.007	0.000	0.000	0.000	0.000
238	C	353	GLY	0	0.080	0.033	24.900	-0.015	-0.015	0.000	0.000	0.000	0.000
239	C	354	ALA	0	-0.037	-0.012	27.445	0.006	0.006	0.000	0.000	0.000	0.000
240	C	355	TYR	0	0.018	0.009	29.382	0.006	0.006	0.000	0.000	0.000	0.000
241	C	356	CYS	0	-0.017	-0.002	32.415	0.011	0.011	0.000	0.000	0.000	0.000
242	C	357	VAL	0	0.029	0.020	31.378	-0.012	-0.012	0.000	0.000	0.000	0.000
243	C	358	MET	0	-0.033	0.010	32.489	0.009	0.009	0.000	0.000	0.000	0.000
244	C	359	MET	0	-0.028	-0.004	33.330	-0.010	-0.010	0.000	0.000	0.000	0.000
245	C	360	GLY	0	0.080	0.016	35.475	0.004	0.004	0.000	0.000	0.000	0.000
246	C	361	SER	0	-0.002	-0.004	35.858	0.005	0.005	0.000	0.000	0.000	0.000
247	C	362	MET	0	-0.024	-0.007	35.958	0.007	0.007	0.000	0.000	0.000	0.000
248	C	363	PHE	0	0.045	0.006	38.985	0.004	0.004	0.000	0.000	0.000	0.000
249	C	364	ALA	0	0.056	0.051	40.898	0.005	0.005	0.000	0.000	0.000	0.000
250	C	365	GLY	0	0.002	-0.011	42.627	-0.001	-0.001	0.000	0.000	0.000	0.000
251	C	366	THR	0	0.001	0.003	44.885	0.003	0.003	0.000	0.000	0.000	0.000
252	C	367	GLU	-1	-0.809	-0.887	47.316	-0.054	-0.054	0.000	0.000	0.000	0.000
253	C	368	GLU	-1	-0.872	-0.959	48.382	-0.064	-0.064	0.000	0.000	0.000	0.000
254	C	369	ALA	0	-0.039	0.001	45.281	0.000	0.000	0.000	0.000	0.000	0.000
255	C	370	PRO	0	0.008	0.014	45.197	0.003	0.003	0.000	0.000	0.000	0.000
256	C	371	GLY	0	0.034	0.016	47.799	-0.002	-0.002	0.000	0.000	0.000	0.000
257	C	372	GLU	-1	-0.947	-0.972	49.850	-0.052	-0.052	0.000	0.000	0.000	0.000
258	C	373	ILE	0	-0.053	-0.034	52.283	-0.001	-0.001	0.000	0.000	0.000	0.000
259	C	374	GLU	-1	-0.843	-0.911	52.684	-0.043	-0.043	0.000	0.000	0.000	0.000
260	C	375	LEU	0	-0.064	-0.031	53.557	-0.002	-0.002	0.000	0.000	0.000	0.000
261	C	376	PHE	0	0.022	-0.006	50.562	0.001	0.001	0.000	0.000	0.000	0.000
262	C	377	GLN	0	-0.024	-0.023	52.226	-0.003	-0.003	0.000	0.000	0.000	0.000
263	C	378	GLY	0	0.010	0.000	54.680	-0.001	-0.001	0.000	0.000	0.000	0.000
264	C	379	ARG	1	0.904	0.968	49.902	0.051	0.051	0.000	0.000	0.000	0.000
265	C	380	SER	0	0.045	0.027	52.197	0.002	0.002	0.000	0.000	0.000	0.000
266	C	381	TYR	0	-0.034	-0.022	46.901	-0.003	-0.003	0.000	0.000	0.000	0.000
267	C	382	LYS	1	0.779	0.911	47.544	0.065	0.065	0.000	0.000	0.000	0.000
268	C	383	SER	0	-0.040	-0.014	48.236	-0.001	-0.001	0.000	0.000	0.000	0.000
269	C	384	TYR	0	0.070	0.030	44.573	0.000	0.000	0.000	0.000	0.000	0.000
270	C	423	VAL	0	-0.021	-0.010	42.854	-0.001	-0.001	0.000	0.000	0.000	0.000
271	C	424	PRO	0	0.002	-0.010	43.377	0.003	0.003	0.000	0.000	0.000	0.000
272	C	425	TYR	0	-0.032	-0.034	46.156	-0.003	-0.003	0.000	0.000	0.000	0.000
273	C	426	LYS	1	0.842	0.914	41.659	0.087	0.087	0.000	0.000	0.000	0.000
274	C	427	GLY	0	0.020	0.027	47.609	0.000	0.000	0.000	0.000	0.000	0.000
275	C	428	ALA	0	0.025	0.006	49.310	-0.002	-0.002	0.000	0.000	0.000	0.000
276	C	429	LEU	0	0.032	0.005	43.752	-0.002	-0.002	0.000	0.000	0.000	0.000
277	C	430	SER	0	0.035	0.018	46.254	-0.003	-0.003	0.000	0.000	0.000	0.000
278	C	431	ALA	0	0.000	0.009	47.808	-0.001	-0.001	0.000	0.000	0.000	0.000
279	C	432	ILE	0	-0.013	-0.009	41.940	-0.002	-0.002	0.000	0.000	0.000	0.000
280	C	433	VAL	0	0.019	0.009	42.876	-0.005	-0.005	0.000	0.000	0.000	0.000
281	C	434	HIS	0	0.011	0.011	43.523	-0.003	-0.003	0.000	0.000	0.000	0.000
282	C	435	GLN	0	-0.001	0.000	41.097	-0.006	-0.006	0.000	0.000	0.000	0.000
283	C	436	LEU	0	-0.032	-0.027	37.662	-0.004	-0.004	0.000	0.000	0.000	0.000
284	C	437	MET	0	0.043	0.018	39.509	-0.005	-0.005	0.000	0.000	0.000	0.000
285	C	438	GLY	0	-0.014	0.006	41.806	0.000	0.000	0.000	0.000	0.000	0.000
286	C	439	GLY	0	0.001	0.003	39.359	0.000	0.000	0.000	0.000	0.000	0.000
287	C	440	LEU	0	0.007	0.002	35.676	-0.003	-0.003	0.000	0.000	0.000	0.000
288	C	441	ARG	1	0.902	0.941	38.331	0.078	0.078	0.000	0.000	0.000	0.000
289	C	442	ALA	0	-0.010	-0.002	40.349	0.001	0.001	0.000	0.000	0.000	0.000
290	C	443	ALA	0	0.003	0.003	35.176	0.000	0.000	0.000	0.000	0.000	0.000
291	C	444	MET	0	-0.056	-0.033	36.801	-0.002	-0.002	0.000	0.000	0.000	0.000
292	C	445	GLY	0	0.026	0.025	38.237	0.002	0.002	0.000	0.000	0.000	0.000
293	C	446	TYR	0	-0.028	-0.023	36.925	0.002	0.002	0.000	0.000	0.000	0.000
294	C	447	THR	0	0.007	0.009	33.487	0.001	0.001	0.000	0.000	0.000	0.000
295	C	448	GLY	0	0.003	0.019	36.053	-0.001	-0.001	0.000	0.000	0.000	0.000
296	C	449	SER	0	-0.038	-0.012	35.712	-0.001	-0.001	0.000	0.000	0.000	0.000
297	C	450	ALA	0	0.032	0.007	38.080	0.001	0.001	0.000	0.000	0.000	0.000
298	C	451	ASP	-1	-0.882	-0.953	38.816	-0.090	-0.090	0.000	0.000	0.000	0.000
299	C	452	ILE	0	0.039	0.013	35.259	-0.006	-0.006	0.000	0.000	0.000	0.000
300	C	453	GLN	0	0.016	0.008	33.877	-0.011	-0.011	0.000	0.000	0.000	0.000
301	C	454	GLN	0	0.037	0.027	33.974	-0.007	-0.007	0.000	0.000	0.000	0.000
302	C	455	MET	0	-0.030	0.008	33.195	-0.005	-0.005	0.000	0.000	0.000	0.000
303	C	456	ARG	1	0.808	0.889	29.036	0.148	0.148	0.000	0.000	0.000	0.000
304	C	457	THR	0	-0.054	-0.035	29.110	-0.008	-0.008	0.000	0.000	0.000	0.000
305	C	458	GLN	0	-0.039	-0.001	29.550	0.000	0.000	0.000	0.000	0.000	0.000
306	C	459	PRO	0	-0.019	0.001	30.391	-0.002	-0.002	0.000	0.000	0.000	0.000
307	C	460	GLN	0	0.034	0.019	26.254	-0.004	-0.004	0.000	0.000	0.000	0.000
308	C	461	PHE	0	-0.009	-0.018	24.252	0.006	0.006	0.000	0.000	0.000	0.000
309	C	462	VAL	0	-0.009	0.004	24.947	-0.001	-0.001	0.000	0.000	0.000	0.000
310	C	463	ARG	1	0.862	0.895	15.680	0.409	0.409	0.000	0.000	0.000	0.000
311	C	464	ILE	0	-0.036	-0.016	22.886	0.015	0.015	0.000	0.000	0.000	0.000
312	C	465	THR	0	-0.011	-0.013	22.434	-0.018	-0.018	0.000	0.000	0.000	0.000
313	C	466	GLY	0	0.030	0.008	23.480	0.004	0.004	0.000	0.000	0.000	0.000
314	C	467	ALA	0	-0.025	0.002	25.230	0.014	0.014	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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