FMO DATABASE

FMODB ID: V5Y81

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	OptHSide
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	-4194494.475894
FMO2-HF: Nuclear repulsion	4079103.519966
FMO2-HF: Total energy	-115390.955928
FMO2-MP2: Total energy	-115723.971053

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.
-1.535	1.272	0.521	-1.281	-2.048	-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 : 0.007 / q_NPA : -0.005

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	0.960	0.972	2.903	-2.385	0.068	0.521	-1.235	-1.739	-0.004
4	C	4	ILE	0	0.008	0.011	3.631	0.987	1.341	0.000	-0.046	-0.309	0.000
5	C	5	SER	0	0.011	0.010	5.342	-0.111	-0.111	0.000	0.000	0.000	0.000
6	C	6	GLN	0	-0.011	-0.015	7.936	0.143	0.143	0.000	0.000	0.000	0.000
7	C	7	GLU	-1	-0.828	-0.880	9.795	-0.595	-0.595	0.000	0.000	0.000	0.000
8	C	8	ALA	0	-0.034	-0.014	12.112	0.061	0.061	0.000	0.000	0.000	0.000
9	C	9	LEU	0	0.025	0.018	15.361	0.017	0.017	0.000	0.000	0.000	0.000
10	C	10	THR	0	-0.032	-0.038	18.812	0.014	0.014	0.000	0.000	0.000	0.000
11	C	11	PHE	0	0.036	-0.001	22.189	0.003	0.003	0.000	0.000	0.000	0.000
12	C	12	ASP	-1	-0.802	-0.871	25.618	-0.162	-0.162	0.000	0.000	0.000	0.000
13	C	13	ASP	-1	-0.786	-0.872	20.110	-0.319	-0.319	0.000	0.000	0.000	0.000
14	C	14	VAL	0	-0.040	-0.017	22.357	-0.002	-0.002	0.000	0.000	0.000	0.000
15	C	15	LEU	0	-0.018	-0.009	24.981	0.013	0.013	0.000	0.000	0.000	0.000
16	C	16	LEU	0	0.004	0.007	27.956	-0.006	-0.006	0.000	0.000	0.000	0.000
17	C	17	ILE	0	-0.030	-0.006	27.527	0.006	0.006	0.000	0.000	0.000	0.000
18	C	18	PRO	0	-0.042	-0.024	31.548	0.002	0.002	0.000	0.000	0.000	0.000
19	C	19	GLY	0	0.035	0.015	34.675	-0.002	-0.002	0.000	0.000	0.000	0.000
20	C	20	TYR	0	-0.107	-0.062	36.277	0.003	0.003	0.000	0.000	0.000	0.000
21	C	21	SER	0	0.008	-0.021	39.627	-0.001	-0.001	0.000	0.000	0.000	0.000
22	C	22	GLU	-1	-0.897	-0.930	41.818	-0.055	-0.055	0.000	0.000	0.000	0.000
23	C	23	VAL	0	-0.018	-0.003	43.603	0.003	0.003	0.000	0.000	0.000	0.000
24	C	24	LEU	0	0.018	0.010	44.106	-0.003	-0.003	0.000	0.000	0.000	0.000
25	C	25	PRO	0	0.073	0.023	43.271	-0.001	-0.001	0.000	0.000	0.000	0.000
26	C	26	LYS	1	0.783	0.870	44.604	0.052	0.052	0.000	0.000	0.000	0.000
27	C	27	ASP	-1	-0.815	-0.894	47.042	-0.055	-0.055	0.000	0.000	0.000	0.000
28	C	28	VAL	0	-0.001	0.035	41.387	0.000	0.000	0.000	0.000	0.000	0.000
29	C	29	SER	0	-0.010	-0.006	42.776	0.001	0.001	0.000	0.000	0.000	0.000
30	C	30	LEU	0	0.009	-0.024	40.097	-0.004	-0.004	0.000	0.000	0.000	0.000
31	C	31	LYS	1	0.876	0.947	40.648	0.065	0.065	0.000	0.000	0.000	0.000
32	C	32	THR	0	0.000	-0.014	36.050	-0.004	-0.004	0.000	0.000	0.000	0.000
33	C	33	ARG	1	0.857	0.928	36.743	0.085	0.085	0.000	0.000	0.000	0.000
34	C	34	LEU	0	-0.015	0.004	36.094	-0.006	-0.006	0.000	0.000	0.000	0.000
35	C	35	THR	0	-0.033	-0.067	35.271	-0.006	-0.006	0.000	0.000	0.000	0.000
36	C	36	ARG	1	0.892	0.938	33.025	0.103	0.103	0.000	0.000	0.000	0.000
37	C	37	GLY	0	-0.006	0.003	37.630	0.003	0.003	0.000	0.000	0.000	0.000
38	C	38	ILE	0	-0.034	0.004	40.065	0.004	0.004	0.000	0.000	0.000	0.000
39	C	39	GLU	-1	-0.837	-0.919	40.099	-0.075	-0.075	0.000	0.000	0.000	0.000
40	C	40	LEU	0	-0.056	-0.020	38.871	0.002	0.002	0.000	0.000	0.000	0.000
41	C	41	ASN	0	-0.049	-0.053	42.164	-0.002	-0.002	0.000	0.000	0.000	0.000
42	C	42	ILE	0	0.036	0.024	41.636	-0.001	-0.001	0.000	0.000	0.000	0.000
43	C	43	PRO	0	0.004	0.004	36.130	-0.001	-0.001	0.000	0.000	0.000	0.000
44	C	44	LEU	0	-0.019	-0.017	36.667	-0.007	-0.007	0.000	0.000	0.000	0.000
45	C	45	VAL	0	0.021	0.005	36.282	0.005	0.005	0.000	0.000	0.000	0.000
46	C	46	SER	0	0.005	-0.015	37.481	-0.004	-0.004	0.000	0.000	0.000	0.000
47	C	47	ALA	0	0.027	-0.010	35.660	0.000	0.000	0.000	0.000	0.000	0.000
48	C	48	ALA	0	0.022	0.037	36.639	0.006	0.006	0.000	0.000	0.000	0.000
49	C	49	MET	0	-0.062	-0.036	36.407	-0.004	-0.004	0.000	0.000	0.000	0.000
50	C	50	ASP	-1	-0.799	-0.911	39.000	-0.072	-0.072	0.000	0.000	0.000	0.000
51	C	51	THR	0	-0.013	0.008	40.450	0.002	0.002	0.000	0.000	0.000	0.000
52	C	52	VAL	0	-0.077	-0.051	39.044	0.000	0.000	0.000	0.000	0.000	0.000
53	C	53	THR	0	0.029	0.009	40.711	0.003	0.003	0.000	0.000	0.000	0.000
54	C	54	GLU	-1	-0.811	-0.891	43.428	-0.059	-0.059	0.000	0.000	0.000	0.000
55	C	55	ALA	0	0.000	-0.007	46.621	-0.001	-0.001	0.000	0.000	0.000	0.000
56	C	56	ARG	1	0.834	0.914	49.329	0.050	0.050	0.000	0.000	0.000	0.000
57	C	57	LEU	0	0.014	0.012	43.359	0.000	0.000	0.000	0.000	0.000	0.000
58	C	58	ALA	0	0.001	-0.005	45.401	-0.002	-0.002	0.000	0.000	0.000	0.000
59	C	59	ILE	0	-0.017	-0.002	46.378	-0.001	-0.001	0.000	0.000	0.000	0.000
60	C	60	ALA	0	0.034	0.023	48.348	0.000	0.000	0.000	0.000	0.000	0.000
61	C	61	MET	0	-0.031	-0.018	41.192	-0.001	-0.001	0.000	0.000	0.000	0.000
62	C	62	ALA	0	-0.008	0.009	45.679	-0.001	-0.001	0.000	0.000	0.000	0.000
63	C	63	GLN	0	-0.036	-0.024	47.085	0.000	0.000	0.000	0.000	0.000	0.000
64	C	64	GLU	-1	-0.889	-0.958	46.106	-0.062	-0.062	0.000	0.000	0.000	0.000
65	C	65	GLY	0	-0.011	0.019	45.961	-0.001	-0.001	0.000	0.000	0.000	0.000
66	C	66	GLY	0	0.008	0.008	42.187	-0.004	-0.004	0.000	0.000	0.000	0.000
67	C	67	ILE	0	0.004	-0.005	40.116	0.003	0.003	0.000	0.000	0.000	0.000
68	C	68	GLY	0	0.074	0.038	41.142	-0.004	-0.004	0.000	0.000	0.000	0.000
69	C	69	ILE	0	-0.074	-0.032	37.349	0.002	0.002	0.000	0.000	0.000	0.000
70	C	70	ILE	0	0.035	0.008	40.593	-0.001	-0.001	0.000	0.000	0.000	0.000
71	C	71	HIS	0	-0.044	-0.026	40.233	-0.006	-0.006	0.000	0.000	0.000	0.000
72	C	72	LYS	1	0.827	0.893	34.515	0.102	0.102	0.000	0.000	0.000	0.000
73	C	73	ASN	0	-0.097	-0.034	40.862	0.003	0.003	0.000	0.000	0.000	0.000
74	C	74	MET	0	0.013	0.016	42.475	0.004	0.004	0.000	0.000	0.000	0.000
75	C	75	GLY	0	0.034	0.018	45.336	-0.002	-0.002	0.000	0.000	0.000	0.000
76	C	76	ILE	0	0.017	0.007	45.633	-0.002	-0.002	0.000	0.000	0.000	0.000
77	C	77	GLU	-1	-0.782	-0.889	47.707	-0.044	-0.044	0.000	0.000	0.000	0.000
78	C	78	GLN	0	0.017	0.010	49.258	0.000	0.000	0.000	0.000	0.000	0.000
79	C	79	GLN	0	0.034	0.004	41.732	0.001	0.001	0.000	0.000	0.000	0.000
80	C	80	ALA	0	0.004	0.001	47.535	-0.001	-0.001	0.000	0.000	0.000	0.000
81	C	81	ALA	0	-0.026	-0.013	49.534	0.000	0.000	0.000	0.000	0.000	0.000
82	C	82	GLU	-1	-0.761	-0.867	48.195	-0.051	-0.051	0.000	0.000	0.000	0.000
83	C	83	VAL	0	0.015	0.002	46.347	0.000	0.000	0.000	0.000	0.000	0.000
84	C	84	ARG	1	0.843	0.905	49.032	0.045	0.045	0.000	0.000	0.000	0.000
85	C	85	LYS	1	0.819	0.894	52.405	0.048	0.048	0.000	0.000	0.000	0.000
86	C	86	VAL	0	-0.019	0.000	48.282	0.001	0.001	0.000	0.000	0.000	0.000
87	C	87	LYS	1	0.734	0.842	48.420	0.058	0.058	0.000	0.000	0.000	0.000
88	C	88	LYS	1	0.920	0.954	52.556	0.041	0.041	0.000	0.000	0.000	0.000
89	C	89	HIS	0	-0.008	0.021	54.422	0.002	0.002	0.000	0.000	0.000	0.000
90	C	205	THR	0	0.006	0.010	57.905	0.000	0.000	0.000	0.000	0.000	0.000
91	C	206	TYR	0	0.004	-0.027	52.563	0.000	0.000	0.000	0.000	0.000	0.000
92	C	207	PRO	0	0.018	0.007	53.223	-0.001	-0.001	0.000	0.000	0.000	0.000
93	C	208	LEU	0	0.012	0.009	47.442	0.000	0.000	0.000	0.000	0.000	0.000
94	C	209	ALA	0	-0.009	0.015	48.299	-0.003	-0.003	0.000	0.000	0.000	0.000
95	C	210	SER	0	-0.030	-0.027	44.788	0.001	0.001	0.000	0.000	0.000	0.000
96	C	211	LYS	1	0.880	0.921	47.504	0.050	0.050	0.000	0.000	0.000	0.000
97	C	212	ASP	-1	-0.774	-0.859	48.782	-0.054	-0.054	0.000	0.000	0.000	0.000
98	C	213	GLU	-1	-0.828	-0.917	49.678	-0.051	-0.051	0.000	0.000	0.000	0.000
99	C	214	GLN	0	-0.084	-0.047	52.099	0.003	0.003	0.000	0.000	0.000	0.000
100	C	215	GLY	0	-0.009	0.007	53.518	0.002	0.002	0.000	0.000	0.000	0.000
101	C	216	ARG	1	0.854	0.917	51.043	0.050	0.050	0.000	0.000	0.000	0.000
102	C	217	LEU	0	-0.005	0.007	49.787	-0.002	-0.002	0.000	0.000	0.000	0.000
103	C	218	ARG	1	0.868	0.939	44.991	0.064	0.064	0.000	0.000	0.000	0.000
104	C	219	VAL	0	-0.028	-0.018	44.759	-0.001	-0.001	0.000	0.000	0.000	0.000
105	C	220	GLY	0	0.054	0.019	41.149	0.000	0.000	0.000	0.000	0.000	0.000
106	C	221	ALA	0	-0.013	-0.004	41.054	0.002	0.002	0.000	0.000	0.000	0.000
107	C	222	ALA	0	-0.011	0.010	37.114	-0.003	-0.003	0.000	0.000	0.000	0.000
108	C	223	VAL	0	0.038	0.015	37.101	0.006	0.006	0.000	0.000	0.000	0.000
109	C	224	GLY	0	0.018	0.011	35.019	-0.007	-0.007	0.000	0.000	0.000	0.000
110	C	225	THR	0	0.003	-0.019	32.059	0.001	0.001	0.000	0.000	0.000	0.000
111	C	226	GLY	0	0.011	0.020	35.184	0.002	0.002	0.000	0.000	0.000	0.000
112	C	227	ALA	0	0.022	0.006	37.684	0.000	0.000	0.000	0.000	0.000	0.000
113	C	228	ASP	-1	-0.780	-0.881	40.838	-0.059	-0.059	0.000	0.000	0.000	0.000
114	C	229	THR	0	-0.051	-0.043	37.648	-0.001	-0.001	0.000	0.000	0.000	0.000
115	C	230	GLY	0	-0.015	-0.015	40.814	-0.001	-0.001	0.000	0.000	0.000	0.000
116	C	231	GLU	-1	-0.894	-0.948	42.709	-0.044	-0.044	0.000	0.000	0.000	0.000
117	C	232	ARG	1	0.816	0.905	41.450	0.062	0.062	0.000	0.000	0.000	0.000
118	C	233	VAL	0	0.001	-0.011	40.169	0.000	0.000	0.000	0.000	0.000	0.000
119	C	234	ALA	0	0.017	0.022	43.368	0.000	0.000	0.000	0.000	0.000	0.000
120	C	235	ALA	0	0.009	0.008	46.793	0.002	0.002	0.000	0.000	0.000	0.000
121	C	236	LEU	0	-0.015	-0.021	42.888	0.001	0.001	0.000	0.000	0.000	0.000
122	C	237	VAL	0	0.010	-0.002	44.517	0.000	0.000	0.000	0.000	0.000	0.000
123	C	238	ALA	0	-0.020	0.000	47.085	0.001	0.001	0.000	0.000	0.000	0.000
124	C	239	ALA	0	-0.091	-0.042	49.291	0.002	0.002	0.000	0.000	0.000	0.000
125	C	240	GLY	0	-0.009	-0.005	49.720	0.001	0.001	0.000	0.000	0.000	0.000
126	C	241	VAL	0	-0.056	-0.020	43.730	-0.001	-0.001	0.000	0.000	0.000	0.000
127	C	242	ASP	-1	-0.728	-0.836	44.157	-0.062	-0.062	0.000	0.000	0.000	0.000
128	C	243	VAL	0	-0.032	-0.024	38.253	-0.002	-0.002	0.000	0.000	0.000	0.000
129	C	244	VAL	0	0.026	0.020	38.228	0.001	0.001	0.000	0.000	0.000	0.000
130	C	245	VAL	0	-0.003	-0.013	33.984	-0.005	-0.005	0.000	0.000	0.000	0.000
131	C	246	VAL	0	-0.007	-0.006	32.711	0.003	0.003	0.000	0.000	0.000	0.000
132	C	247	ASP	-1	-0.811	-0.897	31.749	-0.128	-0.128	0.000	0.000	0.000	0.000
133	C	248	THR	0	-0.032	-0.029	29.071	0.006	0.006	0.000	0.000	0.000	0.000
134	C	249	ALA	0	0.021	0.005	26.695	-0.008	-0.008	0.000	0.000	0.000	0.000
135	C	250	HIS	0	0.017	0.004	20.503	-0.018	-0.018	0.000	0.000	0.000	0.000
136	C	251	GLY	0	0.050	0.031	25.188	0.012	0.012	0.000	0.000	0.000	0.000
137	C	252	HIS	0	-0.048	-0.025	19.119	0.028	0.028	0.000	0.000	0.000	0.000
138	C	253	SER	0	-0.015	-0.027	22.624	-0.002	-0.002	0.000	0.000	0.000	0.000
139	C	254	LYS	1	0.948	0.976	25.263	0.085	0.085	0.000	0.000	0.000	0.000
140	C	255	GLY	0	0.019	0.009	27.832	0.006	0.006	0.000	0.000	0.000	0.000
141	C	256	VAL	0	0.008	0.008	28.253	0.008	0.008	0.000	0.000	0.000	0.000
142	C	257	ILE	0	0.009	0.016	24.875	0.007	0.007	0.000	0.000	0.000	0.000
143	C	258	GLU	-1	-0.883	-0.959	29.536	-0.077	-0.077	0.000	0.000	0.000	0.000
144	C	259	ARG	1	0.900	0.968	32.595	0.079	0.079	0.000	0.000	0.000	0.000
145	C	260	VAL	0	0.018	0.000	31.326	0.005	0.005	0.000	0.000	0.000	0.000
146	C	261	ARG	1	1.015	1.012	29.664	0.102	0.102	0.000	0.000	0.000	0.000
147	C	262	TRP	0	0.000	0.008	34.977	0.003	0.003	0.000	0.000	0.000	0.000
148	C	263	VAL	0	0.003	0.001	37.456	0.004	0.004	0.000	0.000	0.000	0.000
149	C	264	LYS	1	0.851	0.929	36.948	0.083	0.083	0.000	0.000	0.000	0.000
150	C	265	GLN	0	-0.035	-0.026	38.225	0.001	0.001	0.000	0.000	0.000	0.000
151	C	266	THR	0	-0.062	-0.029	40.774	0.005	0.005	0.000	0.000	0.000	0.000
152	C	267	PHE	0	-0.033	-0.036	42.416	0.003	0.003	0.000	0.000	0.000	0.000
153	C	268	PRO	0	0.036	0.021	42.226	-0.003	-0.003	0.000	0.000	0.000	0.000
154	C	269	ASP	-1	-0.924	-0.948	43.134	-0.055	-0.055	0.000	0.000	0.000	0.000
155	C	270	VAL	0	-0.078	-0.018	41.301	0.000	0.000	0.000	0.000	0.000	0.000
156	C	271	GLN	0	0.000	0.023	39.036	-0.006	-0.006	0.000	0.000	0.000	0.000
157	C	272	VAL	0	-0.004	-0.012	35.204	0.001	0.001	0.000	0.000	0.000	0.000
158	C	273	ILE	0	0.004	0.006	32.343	-0.004	-0.004	0.000	0.000	0.000	0.000
159	C	274	GLY	0	0.022	0.016	30.465	0.004	0.004	0.000	0.000	0.000	0.000
160	C	275	GLY	0	0.005	0.008	27.521	-0.009	-0.009	0.000	0.000	0.000	0.000
161	C	276	ASN	0	-0.008	0.002	25.849	0.021	0.021	0.000	0.000	0.000	0.000
162	C	277	ILE	0	-0.021	-0.014	22.596	-0.009	-0.009	0.000	0.000	0.000	0.000
163	C	278	ALA	0	0.027	-0.003	19.292	0.006	0.006	0.000	0.000	0.000	0.000
164	C	279	THR	0	0.042	0.020	16.012	-0.022	-0.022	0.000	0.000	0.000	0.000
165	C	280	ALA	0	0.094	0.038	17.546	0.032	0.032	0.000	0.000	0.000	0.000
166	C	281	GLU	-1	-0.869	-0.929	16.442	-0.298	-0.298	0.000	0.000	0.000	0.000
167	C	282	ALA	0	0.000	0.002	19.285	0.028	0.028	0.000	0.000	0.000	0.000
168	C	283	ALA	0	0.005	-0.006	21.607	0.025	0.025	0.000	0.000	0.000	0.000
169	C	284	LYS	1	0.920	0.948	21.913	0.183	0.183	0.000	0.000	0.000	0.000
170	C	285	ALA	0	0.019	0.022	23.352	0.017	0.017	0.000	0.000	0.000	0.000
171	C	286	LEU	0	-0.034	-0.023	25.130	0.017	0.017	0.000	0.000	0.000	0.000
172	C	287	ALA	0	0.007	0.005	27.269	0.012	0.012	0.000	0.000	0.000	0.000
173	C	288	GLU	-1	-0.894	-0.941	25.782	-0.130	-0.130	0.000	0.000	0.000	0.000
174	C	289	ALA	0	-0.130	-0.061	29.465	0.010	0.010	0.000	0.000	0.000	0.000
175	C	290	GLY	0	0.033	0.014	31.344	0.007	0.007	0.000	0.000	0.000	0.000
176	C	291	ALA	0	-0.042	-0.014	30.798	0.004	0.004	0.000	0.000	0.000	0.000
177	C	292	ASP	-1	-0.778	-0.871	32.870	-0.087	-0.087	0.000	0.000	0.000	0.000
178	C	293	ALA	0	0.054	0.005	31.977	0.001	0.001	0.000	0.000	0.000	0.000
179	C	294	VAL	0	-0.018	0.005	26.403	0.000	0.000	0.000	0.000	0.000	0.000
180	C	295	LYS	1	0.787	0.873	28.697	0.141	0.141	0.000	0.000	0.000	0.000
181	C	296	VAL	0	-0.001	-0.007	23.204	-0.009	-0.009	0.000	0.000	0.000	0.000
182	C	297	GLY	0	0.059	0.029	24.260	0.009	0.009	0.000	0.000	0.000	0.000
183	C	298	ILE	0	0.003	0.005	20.979	0.014	0.014	0.000	0.000	0.000	0.000
184	C	299	GLY	0	0.019	0.020	21.251	-0.027	-0.027	0.000	0.000	0.000	0.000
185	C	300	PRO	0	0.028	0.030	21.785	-0.022	-0.022	0.000	0.000	0.000	0.000
186	C	301	GLY	0	0.031	-0.005	23.811	-0.001	-0.001	0.000	0.000	0.000	0.000
187	C	302	SER	0	-0.010	-0.032	23.850	-0.016	-0.016	0.000	0.000	0.000	0.000
188	C	303	ILE	0	0.035	0.018	24.421	-0.009	-0.009	0.000	0.000	0.000	0.000
189	C	304	CYS	0	-0.059	0.004	24.788	0.010	0.010	0.000	0.000	0.000	0.000
190	C	305	THR	0	0.107	0.036	25.686	-0.007	-0.007	0.000	0.000	0.000	0.000
191	C	306	THR	0	-0.012	-0.006	22.094	0.004	0.004	0.000	0.000	0.000	0.000
192	C	307	ARG	1	0.890	0.941	20.472	0.280	0.280	0.000	0.000	0.000	0.000
193	C	308	ILE	0	-0.016	0.008	21.376	-0.009	-0.009	0.000	0.000	0.000	0.000
194	C	309	VAL	0	-0.020	-0.012	23.505	0.008	0.008	0.000	0.000	0.000	0.000
195	C	310	ALA	0	-0.011	-0.010	21.504	0.010	0.010	0.000	0.000	0.000	0.000
196	C	311	GLY	0	0.015	0.028	18.416	-0.014	-0.014	0.000	0.000	0.000	0.000
197	C	312	VAL	0	-0.045	-0.019	16.960	-0.060	-0.060	0.000	0.000	0.000	0.000
198	C	313	GLY	0	-0.014	-0.032	17.211	0.047	0.047	0.000	0.000	0.000	0.000
199	C	314	VAL	0	-0.041	-0.008	15.913	-0.066	-0.066	0.000	0.000	0.000	0.000
200	C	315	PRO	0	-0.033	-0.007	16.619	0.048	0.048	0.000	0.000	0.000	0.000
201	C	316	GLN	0	0.047	0.007	19.640	-0.031	-0.031	0.000	0.000	0.000	0.000
202	C	317	ILE	0	0.011	0.023	21.281	0.009	0.009	0.000	0.000	0.000	0.000
203	C	318	SER	0	0.051	0.022	16.941	-0.003	-0.003	0.000	0.000	0.000	0.000
204	C	319	ALA	0	-0.030	0.000	19.084	-0.004	-0.004	0.000	0.000	0.000	0.000
205	C	320	ILE	0	-0.024	-0.015	20.031	0.012	0.012	0.000	0.000	0.000	0.000
206	C	321	ALA	0	0.062	0.040	20.175	0.012	0.012	0.000	0.000	0.000	0.000
207	C	322	ASN	0	-0.067	-0.045	15.480	0.020	0.020	0.000	0.000	0.000	0.000
208	C	323	VAL	0	-0.041	-0.024	19.433	0.014	0.014	0.000	0.000	0.000	0.000
209	C	324	ALA	0	-0.008	-0.011	22.333	0.017	0.017	0.000	0.000	0.000	0.000
210	C	325	ALA	0	0.000	0.005	20.747	0.016	0.016	0.000	0.000	0.000	0.000
211	C	326	ALA	0	-0.067	-0.027	20.938	0.011	0.011	0.000	0.000	0.000	0.000
212	C	327	LEU	0	-0.030	-0.012	22.630	0.013	0.013	0.000	0.000	0.000	0.000
213	C	328	GLU	-1	-0.871	-0.902	25.846	-0.119	-0.119	0.000	0.000	0.000	0.000
214	C	329	GLY	0	0.004	0.005	27.709	0.002	0.002	0.000	0.000	0.000	0.000
215	C	330	THR	0	-0.076	-0.057	28.041	0.009	0.009	0.000	0.000	0.000	0.000
216	C	331	GLY	0	0.015	0.003	31.055	0.007	0.007	0.000	0.000	0.000	0.000
217	C	332	VAL	0	-0.060	-0.017	29.892	0.005	0.005	0.000	0.000	0.000	0.000
218	C	333	PRO	0	-0.011	0.008	30.371	-0.009	-0.009	0.000	0.000	0.000	0.000
219	C	334	LEU	0	-0.005	0.006	25.716	-0.004	-0.004	0.000	0.000	0.000	0.000
220	C	335	ILE	0	0.015	0.002	29.506	0.004	0.004	0.000	0.000	0.000	0.000
221	C	336	ALA	0	0.000	0.001	27.962	-0.011	-0.011	0.000	0.000	0.000	0.000
222	C	337	ASP	-1	-0.797	-0.896	28.074	-0.134	-0.134	0.000	0.000	0.000	0.000
223	C	338	GLY	0	0.049	0.007	27.971	-0.011	-0.011	0.000	0.000	0.000	0.000
224	C	339	GLY	0	-0.035	-0.040	27.223	-0.009	-0.009	0.000	0.000	0.000	0.000
225	C	340	ILE	0	-0.012	0.009	28.237	-0.001	-0.001	0.000	0.000	0.000	0.000
226	C	341	ARG	1	0.741	0.834	29.336	0.164	0.164	0.000	0.000	0.000	0.000
227	C	342	PHE	0	0.027	0.010	32.572	0.009	0.009	0.000	0.000	0.000	0.000
228	C	343	SER	0	0.040	0.012	34.459	-0.007	-0.007	0.000	0.000	0.000	0.000
229	C	344	GLY	0	0.026	0.011	33.970	-0.002	-0.002	0.000	0.000	0.000	0.000
230	C	345	ASP	-1	-0.759	-0.893	30.138	-0.162	-0.162	0.000	0.000	0.000	0.000
231	C	346	LEU	0	-0.011	0.005	30.631	-0.009	-0.009	0.000	0.000	0.000	0.000
232	C	347	ALA	0	0.029	0.010	32.432	-0.003	-0.003	0.000	0.000	0.000	0.000
233	C	348	LYS	1	0.823	0.906	27.547	0.164	0.164	0.000	0.000	0.000	0.000
234	C	349	ALA	0	0.011	-0.004	27.677	-0.011	-0.011	0.000	0.000	0.000	0.000
235	C	350	MET	0	-0.045	-0.012	28.424	-0.006	-0.006	0.000	0.000	0.000	0.000
236	C	351	VAL	0	0.032	0.021	27.703	-0.002	-0.002	0.000	0.000	0.000	0.000
237	C	352	ALA	0	-0.050	-0.017	24.234	-0.007	-0.007	0.000	0.000	0.000	0.000
238	C	353	GLY	0	0.076	0.033	24.929	-0.014	-0.014	0.000	0.000	0.000	0.000
239	C	354	ALA	0	-0.044	-0.018	27.479	0.005	0.005	0.000	0.000	0.000	0.000
240	C	355	TYR	0	0.034	0.017	29.416	0.009	0.009	0.000	0.000	0.000	0.000
241	C	356	CYS	0	-0.023	-0.001	32.461	0.010	0.010	0.000	0.000	0.000	0.000
242	C	357	VAL	0	0.012	0.013	31.558	-0.011	-0.011	0.000	0.000	0.000	0.000
243	C	358	MET	0	-0.034	0.009	32.523	0.008	0.008	0.000	0.000	0.000	0.000
244	C	359	MET	0	-0.022	0.000	33.364	-0.008	-0.008	0.000	0.000	0.000	0.000
245	C	360	GLY	0	0.081	0.013	35.517	0.004	0.004	0.000	0.000	0.000	0.000
246	C	361	SER	0	0.010	0.001	35.653	0.004	0.004	0.000	0.000	0.000	0.000
247	C	362	MET	0	-0.044	-0.020	35.894	0.006	0.006	0.000	0.000	0.000	0.000
248	C	363	PHE	0	0.055	0.008	39.015	0.004	0.004	0.000	0.000	0.000	0.000
249	C	364	ALA	0	0.057	0.055	40.926	0.004	0.004	0.000	0.000	0.000	0.000
250	C	365	GLY	0	0.016	0.003	42.658	-0.001	-0.001	0.000	0.000	0.000	0.000
251	C	366	THR	0	0.003	0.005	44.957	0.003	0.003	0.000	0.000	0.000	0.000
252	C	367	GLU	-1	-0.791	-0.857	47.347	-0.048	-0.048	0.000	0.000	0.000	0.000
253	C	368	GLU	-1	-0.842	-0.945	48.402	-0.057	-0.057	0.000	0.000	0.000	0.000
254	C	369	ALA	0	-0.032	0.001	45.280	0.000	0.000	0.000	0.000	0.000	0.000
255	C	370	PRO	0	0.005	0.012	45.261	0.003	0.003	0.000	0.000	0.000	0.000
256	C	371	GLY	0	0.026	0.018	47.832	-0.002	-0.002	0.000	0.000	0.000	0.000
257	C	372	GLU	-1	-0.933	-0.965	49.883	-0.046	-0.046	0.000	0.000	0.000	0.000
258	C	373	ILE	0	-0.064	-0.044	52.314	-0.001	-0.001	0.000	0.000	0.000	0.000
259	C	374	GLU	-1	-0.844	-0.913	52.757	-0.038	-0.038	0.000	0.000	0.000	0.000
260	C	375	LEU	0	-0.060	-0.025	53.584	-0.002	-0.002	0.000	0.000	0.000	0.000
261	C	376	PHE	0	0.019	-0.007	50.657	0.001	0.001	0.000	0.000	0.000	0.000
262	C	377	GLN	0	-0.016	-0.024	52.113	-0.003	-0.003	0.000	0.000	0.000	0.000
263	C	378	GLY	0	0.012	0.003	54.702	-0.001	-0.001	0.000	0.000	0.000	0.000
264	C	379	ARG	1	0.882	0.959	49.928	0.046	0.046	0.000	0.000	0.000	0.000
265	C	380	SER	0	0.050	0.025	52.306	0.002	0.002	0.000	0.000	0.000	0.000
266	C	381	TYR	0	-0.021	-0.010	46.878	-0.002	-0.002	0.000	0.000	0.000	0.000
267	C	382	LYS	1	0.778	0.906	47.650	0.058	0.058	0.000	0.000	0.000	0.000
268	C	383	SER	0	-0.046	-0.018	48.265	-0.001	-0.001	0.000	0.000	0.000	0.000
269	C	384	TYR	0	0.080	0.037	44.263	0.000	0.000	0.000	0.000	0.000	0.000
270	C	423	VAL	0	-0.018	-0.012	42.947	-0.001	-0.001	0.000	0.000	0.000	0.000
271	C	424	PRO	0	0.005	-0.006	43.458	0.002	0.002	0.000	0.000	0.000	0.000
272	C	425	TYR	0	-0.036	-0.039	46.184	-0.002	-0.002	0.000	0.000	0.000	0.000
273	C	426	LYS	1	0.832	0.908	41.349	0.079	0.079	0.000	0.000	0.000	0.000
274	C	427	GLY	0	0.011	0.021	47.638	0.000	0.000	0.000	0.000	0.000	0.000
275	C	428	ALA	0	0.018	0.004	49.341	-0.001	-0.001	0.000	0.000	0.000	0.000
276	C	429	LEU	0	0.038	0.003	43.785	-0.002	-0.002	0.000	0.000	0.000	0.000
277	C	430	SER	0	0.029	0.016	46.286	-0.003	-0.003	0.000	0.000	0.000	0.000
278	C	431	ALA	0	-0.013	0.005	47.838	-0.001	-0.001	0.000	0.000	0.000	0.000
279	C	432	ILE	0	-0.012	-0.010	41.905	-0.002	-0.002	0.000	0.000	0.000	0.000
280	C	433	VAL	0	0.021	0.010	42.908	-0.004	-0.004	0.000	0.000	0.000	0.000
281	C	434	HIS	0	0.018	0.013	43.553	-0.004	-0.004	0.000	0.000	0.000	0.000
282	C	435	GLN	0	0.006	0.010	41.104	-0.005	-0.005	0.000	0.000	0.000	0.000
283	C	436	LEU	0	-0.028	-0.025	37.604	-0.004	-0.004	0.000	0.000	0.000	0.000
284	C	437	MET	0	0.029	0.007	39.419	-0.004	-0.004	0.000	0.000	0.000	0.000
285	C	438	GLY	0	0.005	0.018	41.803	0.000	0.000	0.000	0.000	0.000	0.000
286	C	439	GLY	0	-0.002	0.000	39.344	0.000	0.000	0.000	0.000	0.000	0.000
287	C	440	LEU	0	0.006	0.002	35.630	-0.003	-0.003	0.000	0.000	0.000	0.000
288	C	441	ARG	1	0.879	0.919	38.327	0.070	0.070	0.000	0.000	0.000	0.000
289	C	442	ALA	0	-0.015	-0.004	40.313	0.001	0.001	0.000	0.000	0.000	0.000
290	C	443	ALA	0	0.008	0.007	35.186	0.000	0.000	0.000	0.000	0.000	0.000
291	C	444	MET	0	-0.054	-0.020	36.797	-0.002	-0.002	0.000	0.000	0.000	0.000
292	C	445	GLY	0	0.027	0.025	38.241	0.002	0.002	0.000	0.000	0.000	0.000
293	C	446	TYR	0	-0.024	-0.015	36.981	0.002	0.002	0.000	0.000	0.000	0.000
294	C	447	THR	0	-0.019	-0.011	33.366	0.000	0.000	0.000	0.000	0.000	0.000
295	C	448	GLY	0	0.006	0.023	36.054	-0.001	-0.001	0.000	0.000	0.000	0.000
296	C	449	SER	0	-0.037	-0.008	35.725	-0.001	-0.001	0.000	0.000	0.000	0.000
297	C	450	ALA	0	0.023	0.000	38.097	0.001	0.001	0.000	0.000	0.000	0.000
298	C	451	ASP	-1	-0.846	-0.922	38.698	-0.082	-0.082	0.000	0.000	0.000	0.000
299	C	452	ILE	0	0.041	0.012	35.350	-0.005	-0.005	0.000	0.000	0.000	0.000
300	C	453	GLN	0	0.023	0.015	33.468	-0.010	-0.010	0.000	0.000	0.000	0.000
301	C	454	GLN	0	-0.002	-0.005	34.014	-0.006	-0.006	0.000	0.000	0.000	0.000
302	C	455	MET	0	-0.017	0.005	33.282	-0.005	-0.005	0.000	0.000	0.000	0.000
303	C	456	ARG	1	0.821	0.905	28.818	0.135	0.135	0.000	0.000	0.000	0.000
304	C	457	THR	0	-0.072	-0.038	29.144	-0.007	-0.007	0.000	0.000	0.000	0.000
305	C	458	GLN	0	-0.043	-0.008	29.587	0.001	0.001	0.000	0.000	0.000	0.000
306	C	459	PRO	0	-0.015	0.004	30.412	-0.002	-0.002	0.000	0.000	0.000	0.000
307	C	460	GLN	0	0.027	0.017	26.664	-0.006	-0.006	0.000	0.000	0.000	0.000
308	C	461	PHE	0	-0.002	-0.016	24.230	0.006	0.006	0.000	0.000	0.000	0.000
309	C	462	VAL	0	-0.002	0.007	24.918	-0.001	-0.001	0.000	0.000	0.000	0.000
310	C	463	ARG	1	0.807	0.869	15.898	0.385	0.385	0.000	0.000	0.000	0.000
311	C	464	ILE	0	-0.032	-0.011	22.845	0.014	0.014	0.000	0.000	0.000	0.000
312	C	465	THR	0	-0.005	-0.011	22.409	-0.016	-0.016	0.000	0.000	0.000	0.000
313	C	466	GLY	0	0.021	0.002	23.448	0.005	0.005	0.000	0.000	0.000	0.000
314	C	467	ALA	0	-0.020	0.005	25.200	0.013	0.013	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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