FMO DATABASE

FMODB ID: 1792Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4205204.939105
FMO2-HF: Nuclear repulsion	4089813.863862
FMO2-HF: Total energy	-115391.075243
FMO2-MP2: Total energy	-115724.251638

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.
-2.413	0.921	0.86	-1.477	-2.716	-0.006

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 : 0.022 / 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	0.945	0.974	2.771	-3.195	-0.362	0.859	-1.424	-2.268	-0.006
4	C	4	ILE	0	0.016	0.005	3.572	0.937	1.367	0.002	-0.052	-0.380	0.000
5	C	5	SER	0	-0.003	0.000	5.176	-0.144	-0.073	-0.001	-0.001	-0.068	0.000
6	C	6	GLN	0	-0.009	-0.006	7.457	0.223	0.223	0.000	0.000	0.000	0.000
7	C	7	GLU	-1	-0.821	-0.870	9.508	-0.693	-0.693	0.000	0.000	0.000	0.000
8	C	8	ALA	0	-0.030	-0.021	11.796	0.064	0.064	0.000	0.000	0.000	0.000
9	C	9	LEU	0	0.027	0.026	14.970	0.014	0.014	0.000	0.000	0.000	0.000
10	C	10	THR	0	-0.022	-0.037	18.624	0.024	0.024	0.000	0.000	0.000	0.000
11	C	11	PHE	0	0.025	-0.004	21.828	0.003	0.003	0.000	0.000	0.000	0.000
12	C	12	ASP	-1	-0.786	-0.860	24.932	-0.174	-0.174	0.000	0.000	0.000	0.000
13	C	13	ASP	-1	-0.764	-0.860	19.847	-0.363	-0.363	0.000	0.000	0.000	0.000
14	C	14	VAL	0	-0.037	-0.014	22.306	-0.001	-0.001	0.000	0.000	0.000	0.000
15	C	15	LEU	0	-0.015	-0.005	24.983	0.014	0.014	0.000	0.000	0.000	0.000
16	C	16	LEU	0	-0.010	-0.001	28.036	-0.006	-0.006	0.000	0.000	0.000	0.000
17	C	17	ILE	0	-0.021	-0.007	27.293	0.006	0.006	0.000	0.000	0.000	0.000
18	C	18	PRO	0	-0.036	-0.025	31.328	0.002	0.002	0.000	0.000	0.000	0.000
19	C	19	GLY	0	0.030	0.014	34.468	-0.003	-0.003	0.000	0.000	0.000	0.000
20	C	20	TYR	0	-0.105	-0.067	36.504	0.003	0.003	0.000	0.000	0.000	0.000
21	C	21	SER	0	-0.008	-0.031	39.586	-0.001	-0.001	0.000	0.000	0.000	0.000
22	C	22	GLU	-1	-0.878	-0.909	41.924	-0.058	-0.058	0.000	0.000	0.000	0.000
23	C	23	VAL	0	-0.017	-0.007	43.767	0.003	0.003	0.000	0.000	0.000	0.000
24	C	24	LEU	0	0.013	0.013	44.227	-0.003	-0.003	0.000	0.000	0.000	0.000
25	C	25	PRO	0	0.067	0.021	43.096	0.000	0.000	0.000	0.000	0.000	0.000
26	C	26	LYS	1	0.788	0.876	44.503	0.055	0.055	0.000	0.000	0.000	0.000
27	C	27	ASP	-1	-0.802	-0.883	46.801	-0.057	-0.057	0.000	0.000	0.000	0.000
28	C	28	VAL	0	-0.015	0.023	41.257	0.001	0.001	0.000	0.000	0.000	0.000
29	C	29	SER	0	-0.007	-0.011	42.454	0.001	0.001	0.000	0.000	0.000	0.000
30	C	30	LEU	0	0.010	-0.018	39.887	-0.004	-0.004	0.000	0.000	0.000	0.000
31	C	31	LYS	1	0.854	0.936	40.600	0.065	0.065	0.000	0.000	0.000	0.000
32	C	32	THR	0	-0.016	-0.024	35.798	-0.004	-0.004	0.000	0.000	0.000	0.000
33	C	33	ARG	1	0.826	0.904	36.644	0.080	0.080	0.000	0.000	0.000	0.000
34	C	34	LEU	0	0.004	0.011	35.873	-0.007	-0.007	0.000	0.000	0.000	0.000
35	C	35	THR	0	-0.025	-0.064	35.243	-0.005	-0.005	0.000	0.000	0.000	0.000
36	C	36	ARG	1	0.857	0.931	32.785	0.091	0.091	0.000	0.000	0.000	0.000
37	C	37	GLY	0	0.008	0.008	37.831	0.002	0.002	0.000	0.000	0.000	0.000
38	C	38	ILE	0	-0.042	-0.005	40.143	0.004	0.004	0.000	0.000	0.000	0.000
39	C	39	GLU	-1	-0.820	-0.898	39.950	-0.071	-0.071	0.000	0.000	0.000	0.000
40	C	40	LEU	0	-0.057	-0.018	38.477	0.001	0.001	0.000	0.000	0.000	0.000
41	C	41	ASN	0	-0.047	-0.060	42.155	-0.001	-0.001	0.000	0.000	0.000	0.000
42	C	42	ILE	0	0.041	0.023	41.439	0.000	0.000	0.000	0.000	0.000	0.000
43	C	43	PRO	0	0.014	0.012	35.829	0.000	0.000	0.000	0.000	0.000	0.000
44	C	44	LEU	0	-0.031	-0.025	36.252	-0.007	-0.007	0.000	0.000	0.000	0.000
45	C	45	VAL	0	0.030	0.007	35.981	0.005	0.005	0.000	0.000	0.000	0.000
46	C	46	SER	0	0.016	-0.006	37.300	-0.004	-0.004	0.000	0.000	0.000	0.000
47	C	47	ALA	0	0.024	-0.016	35.406	0.000	0.000	0.000	0.000	0.000	0.000
48	C	48	ALA	0	0.028	0.041	36.069	0.006	0.006	0.000	0.000	0.000	0.000
49	C	49	MET	0	-0.069	-0.035	36.161	-0.002	-0.002	0.000	0.000	0.000	0.000
50	C	50	ASP	-1	-0.760	-0.882	38.681	-0.071	-0.071	0.000	0.000	0.000	0.000
51	C	51	THR	0	-0.039	-0.020	39.943	0.001	0.001	0.000	0.000	0.000	0.000
52	C	52	VAL	0	-0.065	-0.041	38.926	0.000	0.000	0.000	0.000	0.000	0.000
53	C	53	THR	0	0.029	0.004	40.371	0.003	0.003	0.000	0.000	0.000	0.000
54	C	54	GLU	-1	-0.794	-0.883	43.140	-0.055	-0.055	0.000	0.000	0.000	0.000
55	C	55	ALA	0	-0.001	-0.008	46.346	-0.001	-0.001	0.000	0.000	0.000	0.000
56	C	56	ARG	1	0.825	0.915	49.012	0.049	0.049	0.000	0.000	0.000	0.000
57	C	57	LEU	0	0.029	0.020	42.931	0.000	0.000	0.000	0.000	0.000	0.000
58	C	58	ALA	0	-0.007	-0.010	44.943	-0.002	-0.002	0.000	0.000	0.000	0.000
59	C	59	ILE	0	-0.009	0.001	45.918	-0.001	-0.001	0.000	0.000	0.000	0.000
60	C	60	ALA	0	0.030	0.024	47.815	0.000	0.000	0.000	0.000	0.000	0.000
61	C	61	MET	0	-0.022	-0.015	40.795	-0.001	-0.001	0.000	0.000	0.000	0.000
62	C	62	ALA	0	-0.016	0.009	45.132	-0.001	-0.001	0.000	0.000	0.000	0.000
63	C	63	GLN	0	-0.040	-0.036	46.694	0.000	0.000	0.000	0.000	0.000	0.000
64	C	64	GLU	-1	-0.876	-0.955	45.909	-0.063	-0.063	0.000	0.000	0.000	0.000
65	C	65	GLY	0	-0.003	0.017	45.777	-0.001	-0.001	0.000	0.000	0.000	0.000
66	C	66	GLY	0	0.018	0.018	41.832	-0.004	-0.004	0.000	0.000	0.000	0.000
67	C	67	ILE	0	0.011	0.001	39.804	0.004	0.004	0.000	0.000	0.000	0.000
68	C	68	GLY	0	0.054	0.023	41.036	-0.004	-0.004	0.000	0.000	0.000	0.000
69	C	69	ILE	0	-0.065	-0.026	37.040	0.003	0.003	0.000	0.000	0.000	0.000
70	C	70	ILE	0	0.023	-0.004	40.243	-0.001	-0.001	0.000	0.000	0.000	0.000
71	C	71	HIS	0	-0.045	-0.028	39.963	-0.005	-0.005	0.000	0.000	0.000	0.000
72	C	72	LYS	1	0.812	0.876	34.119	0.094	0.094	0.000	0.000	0.000	0.000
73	C	73	ASN	0	-0.084	-0.027	40.693	0.004	0.004	0.000	0.000	0.000	0.000
74	C	74	MET	0	-0.005	0.005	42.136	0.003	0.003	0.000	0.000	0.000	0.000
75	C	75	GLY	0	0.047	0.022	44.838	-0.001	-0.001	0.000	0.000	0.000	0.000
76	C	76	ILE	0	0.010	0.001	45.179	-0.002	-0.002	0.000	0.000	0.000	0.000
77	C	77	GLU	-1	-0.778	-0.889	47.432	-0.039	-0.039	0.000	0.000	0.000	0.000
78	C	78	GLN	0	0.018	0.015	48.745	0.000	0.000	0.000	0.000	0.000	0.000
79	C	79	GLN	0	0.049	0.010	41.251	0.001	0.001	0.000	0.000	0.000	0.000
80	C	80	ALA	0	-0.017	-0.005	47.063	-0.001	-0.001	0.000	0.000	0.000	0.000
81	C	81	ALA	0	-0.009	-0.008	49.256	0.000	0.000	0.000	0.000	0.000	0.000
82	C	82	GLU	-1	-0.796	-0.887	47.914	-0.048	-0.048	0.000	0.000	0.000	0.000
83	C	83	VAL	0	0.006	-0.002	46.081	-0.001	-0.001	0.000	0.000	0.000	0.000
84	C	84	ARG	1	0.850	0.913	48.794	0.040	0.040	0.000	0.000	0.000	0.000
85	C	85	LYS	1	0.814	0.898	51.974	0.046	0.046	0.000	0.000	0.000	0.000
86	C	86	VAL	0	0.005	0.005	47.887	0.001	0.001	0.000	0.000	0.000	0.000
87	C	87	LYS	1	0.730	0.838	48.159	0.053	0.053	0.000	0.000	0.000	0.000
88	C	88	LYS	1	0.917	0.952	52.123	0.038	0.038	0.000	0.000	0.000	0.000
89	C	89	HIS	0	-0.012	0.019	53.845	0.002	0.002	0.000	0.000	0.000	0.000
90	C	205	THR	0	0.012	0.011	57.543	0.000	0.000	0.000	0.000	0.000	0.000
91	C	206	TYR	0	0.018	-0.018	52.404	0.000	0.000	0.000	0.000	0.000	0.000
92	C	207	PRO	0	0.007	0.003	52.939	-0.001	-0.001	0.000	0.000	0.000	0.000
93	C	208	LEU	0	0.026	0.017	47.094	0.000	0.000	0.000	0.000	0.000	0.000
94	C	209	ALA	0	-0.017	0.012	48.039	-0.002	-0.002	0.000	0.000	0.000	0.000
95	C	210	SER	0	-0.027	-0.024	44.344	0.001	0.001	0.000	0.000	0.000	0.000
96	C	211	LYS	1	0.897	0.942	47.125	0.048	0.048	0.000	0.000	0.000	0.000
97	C	212	ASP	-1	-0.763	-0.850	48.172	-0.050	-0.050	0.000	0.000	0.000	0.000
98	C	213	GLU	-1	-0.822	-0.909	49.488	-0.047	-0.047	0.000	0.000	0.000	0.000
99	C	214	GLN	0	-0.089	-0.049	52.130	0.003	0.003	0.000	0.000	0.000	0.000
100	C	215	GLY	0	-0.006	0.006	53.512	0.001	0.001	0.000	0.000	0.000	0.000
101	C	216	ARG	1	0.834	0.907	50.633	0.045	0.045	0.000	0.000	0.000	0.000
102	C	217	LEU	0	0.000	0.004	49.307	-0.001	-0.001	0.000	0.000	0.000	0.000
103	C	218	ARG	1	0.838	0.924	44.627	0.058	0.058	0.000	0.000	0.000	0.000
104	C	219	VAL	0	-0.019	-0.022	44.548	-0.001	-0.001	0.000	0.000	0.000	0.000
105	C	220	GLY	0	0.051	0.012	40.927	0.000	0.000	0.000	0.000	0.000	0.000
106	C	221	ALA	0	-0.013	0.001	40.943	0.002	0.002	0.000	0.000	0.000	0.000
107	C	222	ALA	0	-0.002	0.014	36.555	-0.003	-0.003	0.000	0.000	0.000	0.000
108	C	223	VAL	0	0.027	0.011	36.651	0.006	0.006	0.000	0.000	0.000	0.000
109	C	224	GLY	0	0.044	0.028	34.578	-0.007	-0.007	0.000	0.000	0.000	0.000
110	C	225	THR	0	0.006	-0.015	31.693	0.001	0.001	0.000	0.000	0.000	0.000
111	C	226	GLY	0	0.030	0.023	34.989	0.004	0.004	0.000	0.000	0.000	0.000
112	C	227	ALA	0	0.032	0.015	37.390	0.000	0.000	0.000	0.000	0.000	0.000
113	C	228	ASP	-1	-0.775	-0.875	40.688	-0.051	-0.051	0.000	0.000	0.000	0.000
114	C	229	THR	0	-0.041	-0.039	37.507	-0.001	-0.001	0.000	0.000	0.000	0.000
115	C	230	GLY	0	-0.030	-0.014	40.684	-0.001	-0.001	0.000	0.000	0.000	0.000
116	C	231	GLU	-1	-0.893	-0.948	42.703	-0.036	-0.036	0.000	0.000	0.000	0.000
117	C	232	ARG	1	0.780	0.875	41.109	0.054	0.054	0.000	0.000	0.000	0.000
118	C	233	VAL	0	0.014	-0.002	39.974	-0.001	-0.001	0.000	0.000	0.000	0.000
119	C	234	ALA	0	0.020	0.023	43.232	0.000	0.000	0.000	0.000	0.000	0.000
120	C	235	ALA	0	0.007	0.000	46.632	0.001	0.001	0.000	0.000	0.000	0.000
121	C	236	LEU	0	-0.003	-0.007	42.678	0.000	0.000	0.000	0.000	0.000	0.000
122	C	237	VAL	0	0.009	0.000	44.553	0.000	0.000	0.000	0.000	0.000	0.000
123	C	238	ALA	0	-0.022	-0.004	47.110	0.001	0.001	0.000	0.000	0.000	0.000
124	C	239	ALA	0	-0.104	-0.046	48.850	0.002	0.002	0.000	0.000	0.000	0.000
125	C	240	GLY	0	-0.004	0.002	49.491	0.000	0.000	0.000	0.000	0.000	0.000
126	C	241	VAL	0	-0.059	-0.027	43.448	-0.001	-0.001	0.000	0.000	0.000	0.000
127	C	242	ASP	-1	-0.742	-0.836	43.945	-0.056	-0.056	0.000	0.000	0.000	0.000
128	C	243	VAL	0	-0.026	-0.017	38.132	-0.002	-0.002	0.000	0.000	0.000	0.000
129	C	244	VAL	0	0.020	0.017	37.981	0.001	0.001	0.000	0.000	0.000	0.000
130	C	245	VAL	0	0.003	-0.008	33.563	-0.004	-0.004	0.000	0.000	0.000	0.000
131	C	246	VAL	0	0.002	0.000	32.319	0.002	0.002	0.000	0.000	0.000	0.000
132	C	247	ASP	-1	-0.820	-0.890	31.397	-0.121	-0.121	0.000	0.000	0.000	0.000
133	C	248	THR	0	-0.017	-0.025	28.489	0.006	0.006	0.000	0.000	0.000	0.000
134	C	249	ALA	0	0.023	0.005	26.171	-0.008	-0.008	0.000	0.000	0.000	0.000
135	C	250	HIS	0	0.011	0.002	20.080	-0.024	-0.024	0.000	0.000	0.000	0.000
136	C	251	GLY	0	0.044	0.031	24.711	0.013	0.013	0.000	0.000	0.000	0.000
137	C	252	HIS	0	-0.037	-0.029	18.898	0.025	0.025	0.000	0.000	0.000	0.000
138	C	253	SER	0	-0.015	-0.023	22.468	0.002	0.002	0.000	0.000	0.000	0.000
139	C	254	LYS	1	0.927	0.970	25.144	0.057	0.057	0.000	0.000	0.000	0.000
140	C	255	GLY	0	0.035	0.016	27.608	0.004	0.004	0.000	0.000	0.000	0.000
141	C	256	VAL	0	-0.002	0.002	28.088	0.006	0.006	0.000	0.000	0.000	0.000
142	C	257	ILE	0	0.008	0.013	24.515	0.006	0.006	0.000	0.000	0.000	0.000
143	C	258	GLU	-1	-0.885	-0.958	29.188	-0.053	-0.053	0.000	0.000	0.000	0.000
144	C	259	ARG	1	0.851	0.946	32.382	0.063	0.063	0.000	0.000	0.000	0.000
145	C	260	VAL	0	0.027	0.000	31.183	0.004	0.004	0.000	0.000	0.000	0.000
146	C	261	ARG	1	0.950	0.979	29.509	0.080	0.080	0.000	0.000	0.000	0.000
147	C	262	TRP	0	-0.003	-0.001	34.890	0.002	0.002	0.000	0.000	0.000	0.000
148	C	263	VAL	0	-0.004	0.002	37.332	0.004	0.004	0.000	0.000	0.000	0.000
149	C	264	LYS	1	0.834	0.920	36.993	0.070	0.070	0.000	0.000	0.000	0.000
150	C	265	GLN	0	-0.024	-0.027	38.165	0.001	0.001	0.000	0.000	0.000	0.000
151	C	266	THR	0	-0.073	-0.034	40.706	0.004	0.004	0.000	0.000	0.000	0.000
152	C	267	PHE	0	-0.017	-0.023	42.397	0.003	0.003	0.000	0.000	0.000	0.000
153	C	268	PRO	0	0.030	0.025	41.894	-0.003	-0.003	0.000	0.000	0.000	0.000
154	C	269	ASP	-1	-0.915	-0.961	42.433	-0.048	-0.048	0.000	0.000	0.000	0.000
155	C	270	VAL	0	-0.070	-0.012	41.041	-0.001	-0.001	0.000	0.000	0.000	0.000
156	C	271	GLN	0	0.008	0.025	38.901	-0.005	-0.005	0.000	0.000	0.000	0.000
157	C	272	VAL	0	-0.014	-0.013	35.008	0.000	0.000	0.000	0.000	0.000	0.000
158	C	273	ILE	0	0.005	0.006	31.934	-0.004	-0.004	0.000	0.000	0.000	0.000
159	C	274	GLY	0	0.029	0.018	30.095	0.005	0.005	0.000	0.000	0.000	0.000
160	C	275	GLY	0	-0.002	0.002	27.261	-0.010	-0.010	0.000	0.000	0.000	0.000
161	C	276	ASN	0	-0.023	-0.009	25.435	0.020	0.020	0.000	0.000	0.000	0.000
162	C	277	ILE	0	-0.010	-0.011	22.424	-0.006	-0.006	0.000	0.000	0.000	0.000
163	C	278	ALA	0	0.018	-0.007	19.000	0.002	0.002	0.000	0.000	0.000	0.000
164	C	279	THR	0	0.040	0.014	15.850	-0.025	-0.025	0.000	0.000	0.000	0.000
165	C	280	ALA	0	0.105	0.042	17.438	0.030	0.030	0.000	0.000	0.000	0.000
166	C	281	GLU	-1	-0.883	-0.929	16.633	-0.232	-0.232	0.000	0.000	0.000	0.000
167	C	282	ALA	0	0.008	0.004	19.313	0.027	0.027	0.000	0.000	0.000	0.000
168	C	283	ALA	0	0.009	0.002	21.624	0.021	0.021	0.000	0.000	0.000	0.000
169	C	284	LYS	1	0.899	0.928	22.013	0.146	0.146	0.000	0.000	0.000	0.000
170	C	285	ALA	0	-0.012	0.003	23.138	0.016	0.016	0.000	0.000	0.000	0.000
171	C	286	LEU	0	-0.023	-0.013	24.994	0.015	0.015	0.000	0.000	0.000	0.000
172	C	287	ALA	0	0.027	0.018	27.243	0.011	0.011	0.000	0.000	0.000	0.000
173	C	288	GLU	-1	-0.822	-0.899	25.937	-0.105	-0.105	0.000	0.000	0.000	0.000
174	C	289	ALA	0	-0.075	-0.031	29.441	0.008	0.008	0.000	0.000	0.000	0.000
175	C	290	GLY	0	-0.003	0.000	31.230	0.006	0.006	0.000	0.000	0.000	0.000
176	C	291	ALA	0	-0.025	-0.007	30.932	0.003	0.003	0.000	0.000	0.000	0.000
177	C	292	ASP	-1	-0.761	-0.869	32.988	-0.075	-0.075	0.000	0.000	0.000	0.000
178	C	293	ALA	0	0.030	0.005	31.968	0.000	0.000	0.000	0.000	0.000	0.000
179	C	294	VAL	0	-0.006	0.001	26.439	0.000	0.000	0.000	0.000	0.000	0.000
180	C	295	LYS	1	0.791	0.876	28.535	0.133	0.133	0.000	0.000	0.000	0.000
181	C	296	VAL	0	-0.004	-0.005	23.066	-0.008	-0.008	0.000	0.000	0.000	0.000
182	C	297	GLY	0	0.069	0.032	24.066	0.005	0.005	0.000	0.000	0.000	0.000
183	C	298	ILE	0	-0.013	0.016	20.429	0.015	0.015	0.000	0.000	0.000	0.000
184	C	299	GLY	0	0.030	0.016	21.121	-0.026	-0.026	0.000	0.000	0.000	0.000
185	C	300	PRO	0	0.013	0.028	21.591	-0.025	-0.025	0.000	0.000	0.000	0.000
186	C	301	GLY	0	0.032	-0.009	23.284	-0.007	-0.007	0.000	0.000	0.000	0.000
187	C	302	SER	0	-0.013	-0.034	23.264	-0.012	-0.012	0.000	0.000	0.000	0.000
188	C	303	ILE	0	0.036	0.021	23.764	-0.010	-0.010	0.000	0.000	0.000	0.000
189	C	304	CYS	0	-0.053	0.006	24.347	0.014	0.014	0.000	0.000	0.000	0.000
190	C	305	THR	0	0.086	0.023	24.720	-0.014	-0.014	0.000	0.000	0.000	0.000
191	C	306	THR	0	-0.007	0.003	21.740	0.007	0.007	0.000	0.000	0.000	0.000
192	C	307	ARG	1	0.871	0.947	19.955	0.292	0.292	0.000	0.000	0.000	0.000
193	C	308	ILE	0	-0.018	-0.011	21.107	-0.005	-0.005	0.000	0.000	0.000	0.000
194	C	309	VAL	0	-0.012	-0.004	23.825	0.011	0.011	0.000	0.000	0.000	0.000
195	C	310	ALA	0	-0.016	-0.008	21.403	0.015	0.015	0.000	0.000	0.000	0.000
196	C	311	GLY	0	0.007	0.025	17.848	-0.015	-0.015	0.000	0.000	0.000	0.000
197	C	312	VAL	0	-0.033	-0.020	16.582	-0.064	-0.064	0.000	0.000	0.000	0.000
198	C	313	GLY	0	-0.014	-0.029	17.263	0.047	0.047	0.000	0.000	0.000	0.000
199	C	314	VAL	0	-0.035	-0.006	16.020	-0.062	-0.062	0.000	0.000	0.000	0.000
200	C	315	PRO	0	-0.034	-0.015	16.322	0.051	0.051	0.000	0.000	0.000	0.000
201	C	316	GLN	0	0.052	0.008	19.235	-0.026	-0.026	0.000	0.000	0.000	0.000
202	C	317	ILE	0	-0.008	0.016	21.371	0.013	0.013	0.000	0.000	0.000	0.000
203	C	318	SER	0	0.049	0.018	16.636	-0.003	-0.003	0.000	0.000	0.000	0.000
204	C	319	ALA	0	-0.034	-0.001	18.768	-0.001	-0.001	0.000	0.000	0.000	0.000
205	C	320	ILE	0	-0.031	-0.018	20.022	0.015	0.015	0.000	0.000	0.000	0.000
206	C	321	ALA	0	0.070	0.047	20.109	0.012	0.012	0.000	0.000	0.000	0.000
207	C	322	ASN	0	-0.072	-0.049	15.145	0.023	0.023	0.000	0.000	0.000	0.000
208	C	323	VAL	0	-0.050	-0.024	19.176	0.016	0.016	0.000	0.000	0.000	0.000
209	C	324	ALA	0	0.020	0.004	22.258	0.018	0.018	0.000	0.000	0.000	0.000
210	C	325	ALA	0	-0.004	-0.008	20.458	0.017	0.017	0.000	0.000	0.000	0.000
211	C	326	ALA	0	-0.059	-0.013	20.868	0.009	0.009	0.000	0.000	0.000	0.000
212	C	327	LEU	0	-0.031	-0.013	22.732	0.014	0.014	0.000	0.000	0.000	0.000
213	C	328	GLU	-1	-0.780	-0.853	26.055	-0.114	-0.114	0.000	0.000	0.000	0.000
214	C	329	GLY	0	-0.016	-0.004	27.976	0.002	0.002	0.000	0.000	0.000	0.000
215	C	330	THR	0	-0.075	-0.059	27.731	0.009	0.009	0.000	0.000	0.000	0.000
216	C	331	GLY	0	0.033	0.013	30.855	0.006	0.006	0.000	0.000	0.000	0.000
217	C	332	VAL	0	-0.057	-0.017	29.585	0.006	0.006	0.000	0.000	0.000	0.000
218	C	333	PRO	0	-0.007	0.007	30.221	-0.009	-0.009	0.000	0.000	0.000	0.000
219	C	334	LEU	0	0.000	0.005	25.691	-0.002	-0.002	0.000	0.000	0.000	0.000
220	C	335	ILE	0	0.001	0.000	29.454	0.001	0.001	0.000	0.000	0.000	0.000
221	C	336	ALA	0	0.031	0.019	27.603	-0.010	-0.010	0.000	0.000	0.000	0.000
222	C	337	ASP	-1	-0.793	-0.898	27.603	-0.129	-0.129	0.000	0.000	0.000	0.000
223	C	338	GLY	0	0.069	0.028	27.458	-0.012	-0.012	0.000	0.000	0.000	0.000
224	C	339	GLY	0	-0.038	-0.037	26.697	-0.010	-0.010	0.000	0.000	0.000	0.000
225	C	340	ILE	0	-0.001	0.003	27.660	0.000	0.000	0.000	0.000	0.000	0.000
226	C	341	ARG	1	0.719	0.807	28.913	0.176	0.176	0.000	0.000	0.000	0.000
227	C	342	PHE	0	0.005	0.004	32.107	0.010	0.010	0.000	0.000	0.000	0.000
228	C	343	SER	0	0.033	0.009	34.306	-0.007	-0.007	0.000	0.000	0.000	0.000
229	C	344	GLY	0	0.052	0.026	34.111	-0.001	-0.001	0.000	0.000	0.000	0.000
230	C	345	ASP	-1	-0.763	-0.871	30.082	-0.170	-0.170	0.000	0.000	0.000	0.000
231	C	346	LEU	0	-0.001	0.004	30.388	-0.009	-0.009	0.000	0.000	0.000	0.000
232	C	347	ALA	0	0.021	0.007	32.212	-0.003	-0.003	0.000	0.000	0.000	0.000
233	C	348	LYS	1	0.819	0.901	27.551	0.176	0.176	0.000	0.000	0.000	0.000
234	C	349	ALA	0	0.007	-0.006	27.593	-0.010	-0.010	0.000	0.000	0.000	0.000
235	C	350	MET	0	-0.046	-0.018	28.382	-0.005	-0.005	0.000	0.000	0.000	0.000
236	C	351	VAL	0	0.055	0.033	27.422	-0.001	-0.001	0.000	0.000	0.000	0.000
237	C	352	ALA	0	-0.061	-0.022	24.189	-0.009	-0.009	0.000	0.000	0.000	0.000
238	C	353	GLY	0	0.065	0.029	24.725	-0.014	-0.014	0.000	0.000	0.000	0.000
239	C	354	ALA	0	-0.052	-0.019	27.295	0.007	0.007	0.000	0.000	0.000	0.000
240	C	355	TYR	0	0.022	0.017	29.188	0.010	0.010	0.000	0.000	0.000	0.000
241	C	356	CYS	0	-0.035	0.003	32.271	0.009	0.009	0.000	0.000	0.000	0.000
242	C	357	VAL	0	-0.001	0.000	31.367	-0.011	-0.011	0.000	0.000	0.000	0.000
243	C	358	MET	0	-0.031	0.017	32.297	0.008	0.008	0.000	0.000	0.000	0.000
244	C	359	MET	0	-0.030	-0.004	33.194	-0.009	-0.009	0.000	0.000	0.000	0.000
245	C	360	GLY	0	0.089	0.017	35.356	0.005	0.005	0.000	0.000	0.000	0.000
246	C	361	SER	0	0.008	-0.001	35.052	0.005	0.005	0.000	0.000	0.000	0.000
247	C	362	MET	0	-0.038	-0.014	35.484	0.006	0.006	0.000	0.000	0.000	0.000
248	C	363	PHE	0	0.066	0.010	38.613	0.004	0.004	0.000	0.000	0.000	0.000
249	C	364	ALA	0	0.051	0.047	40.352	0.005	0.005	0.000	0.000	0.000	0.000
250	C	365	GLY	0	0.014	0.005	42.094	-0.001	-0.001	0.000	0.000	0.000	0.000
251	C	366	THR	0	0.000	-0.003	44.540	0.003	0.003	0.000	0.000	0.000	0.000
252	C	367	GLU	-1	-0.809	-0.865	46.871	-0.048	-0.048	0.000	0.000	0.000	0.000
253	C	368	GLU	-1	-0.824	-0.932	48.012	-0.058	-0.058	0.000	0.000	0.000	0.000
254	C	369	ALA	0	-0.032	-0.004	44.958	0.000	0.000	0.000	0.000	0.000	0.000
255	C	370	PRO	0	-0.016	-0.010	45.068	0.003	0.003	0.000	0.000	0.000	0.000
256	C	371	GLY	0	0.052	0.036	47.722	-0.002	-0.002	0.000	0.000	0.000	0.000
257	C	372	GLU	-1	-0.925	-0.965	49.605	-0.046	-0.046	0.000	0.000	0.000	0.000
258	C	373	ILE	0	-0.043	-0.031	51.786	-0.001	-0.001	0.000	0.000	0.000	0.000
259	C	374	GLU	-1	-0.849	-0.911	52.197	-0.039	-0.039	0.000	0.000	0.000	0.000
260	C	375	LEU	0	-0.068	-0.036	53.336	-0.002	-0.002	0.000	0.000	0.000	0.000
261	C	376	PHE	0	0.025	0.003	50.208	0.002	0.002	0.000	0.000	0.000	0.000
262	C	377	GLN	0	-0.013	-0.014	51.523	-0.003	-0.003	0.000	0.000	0.000	0.000
263	C	378	GLY	0	0.023	0.015	54.642	-0.001	-0.001	0.000	0.000	0.000	0.000
264	C	379	ARG	1	0.862	0.927	49.562	0.050	0.050	0.000	0.000	0.000	0.000
265	C	380	SER	0	0.051	0.026	51.931	0.001	0.001	0.000	0.000	0.000	0.000
266	C	381	TYR	0	-0.011	-0.005	46.453	-0.003	-0.003	0.000	0.000	0.000	0.000
267	C	382	LYS	1	0.788	0.922	47.537	0.058	0.058	0.000	0.000	0.000	0.000
268	C	383	SER	0	-0.041	-0.008	48.054	-0.001	-0.001	0.000	0.000	0.000	0.000
269	C	384	TYR	0	0.044	0.023	44.418	-0.001	-0.001	0.000	0.000	0.000	0.000
270	C	423	VAL	0	-0.005	-0.007	42.363	-0.001	-0.001	0.000	0.000	0.000	0.000
271	C	424	PRO	0	-0.010	-0.017	43.114	0.003	0.003	0.000	0.000	0.000	0.000
272	C	425	TYR	0	-0.048	-0.045	45.595	-0.003	-0.003	0.000	0.000	0.000	0.000
273	C	426	LYS	1	0.828	0.909	40.961	0.080	0.080	0.000	0.000	0.000	0.000
274	C	427	GLY	0	0.010	0.020	47.191	0.000	0.000	0.000	0.000	0.000	0.000
275	C	428	ALA	0	0.014	0.003	48.884	-0.002	-0.002	0.000	0.000	0.000	0.000
276	C	429	LEU	0	0.027	-0.005	43.227	-0.002	-0.002	0.000	0.000	0.000	0.000
277	C	430	SER	0	0.045	0.029	45.708	-0.003	-0.003	0.000	0.000	0.000	0.000
278	C	431	ALA	0	-0.015	0.002	47.239	-0.002	-0.002	0.000	0.000	0.000	0.000
279	C	432	ILE	0	-0.025	-0.016	41.288	-0.003	-0.003	0.000	0.000	0.000	0.000
280	C	433	VAL	0	0.022	0.010	42.510	-0.005	-0.005	0.000	0.000	0.000	0.000
281	C	434	HIS	0	0.032	0.018	43.155	-0.004	-0.004	0.000	0.000	0.000	0.000
282	C	435	GLN	0	0.011	0.023	40.934	-0.006	-0.006	0.000	0.000	0.000	0.000
283	C	436	LEU	0	-0.035	-0.030	37.168	-0.004	-0.004	0.000	0.000	0.000	0.000
284	C	437	MET	0	0.028	0.010	39.241	-0.004	-0.004	0.000	0.000	0.000	0.000
285	C	438	GLY	0	0.016	0.016	41.813	0.000	0.000	0.000	0.000	0.000	0.000
286	C	439	GLY	0	-0.004	-0.006	39.340	0.000	0.000	0.000	0.000	0.000	0.000
287	C	440	LEU	0	-0.003	-0.001	35.471	-0.004	-0.004	0.000	0.000	0.000	0.000
288	C	441	ARG	1	0.866	0.919	38.181	0.072	0.072	0.000	0.000	0.000	0.000
289	C	442	ALA	0	-0.019	-0.007	40.264	0.001	0.001	0.000	0.000	0.000	0.000
290	C	443	ALA	0	-0.021	-0.010	35.090	0.000	0.000	0.000	0.000	0.000	0.000
291	C	444	MET	0	-0.021	-0.015	36.826	-0.002	-0.002	0.000	0.000	0.000	0.000
292	C	445	GLY	0	0.013	0.024	38.025	0.002	0.002	0.000	0.000	0.000	0.000
293	C	446	TYR	0	-0.017	-0.009	37.050	0.002	0.002	0.000	0.000	0.000	0.000
294	C	447	THR	0	-0.017	-0.023	33.232	0.000	0.000	0.000	0.000	0.000	0.000
295	C	448	GLY	0	0.014	0.025	35.949	-0.001	-0.001	0.000	0.000	0.000	0.000
296	C	449	SER	0	-0.053	-0.016	35.665	-0.001	-0.001	0.000	0.000	0.000	0.000
297	C	450	ALA	0	0.039	0.013	37.996	0.000	0.000	0.000	0.000	0.000	0.000
298	C	451	ASP	-1	-0.836	-0.904	38.497	-0.083	-0.083	0.000	0.000	0.000	0.000
299	C	452	ILE	0	0.058	0.018	35.136	-0.005	-0.005	0.000	0.000	0.000	0.000
300	C	453	GLN	0	0.027	0.022	32.948	-0.011	-0.011	0.000	0.000	0.000	0.000
301	C	454	GLN	0	-0.015	-0.023	33.909	-0.006	-0.006	0.000	0.000	0.000	0.000
302	C	455	MET	0	-0.009	0.003	33.007	-0.006	-0.006	0.000	0.000	0.000	0.000
303	C	456	ARG	1	0.752	0.864	28.497	0.129	0.129	0.000	0.000	0.000	0.000
304	C	457	THR	0	-0.084	-0.045	29.099	-0.007	-0.007	0.000	0.000	0.000	0.000
305	C	458	GLN	0	-0.038	-0.005	29.900	0.002	0.002	0.000	0.000	0.000	0.000
306	C	459	PRO	0	-0.010	0.002	30.522	-0.001	-0.001	0.000	0.000	0.000	0.000
307	C	460	GLN	0	0.004	0.007	26.861	-0.009	-0.009	0.000	0.000	0.000	0.000
308	C	461	PHE	0	-0.004	-0.011	24.139	0.005	0.005	0.000	0.000	0.000	0.000
309	C	462	VAL	0	0.020	0.022	24.960	-0.005	-0.005	0.000	0.000	0.000	0.000
310	C	463	ARG	1	0.757	0.838	15.790	0.435	0.435	0.000	0.000	0.000	0.000
311	C	464	ILE	0	-0.013	-0.004	22.899	0.016	0.016	0.000	0.000	0.000	0.000
312	C	465	THR	0	-0.002	-0.014	22.151	-0.021	-0.021	0.000	0.000	0.000	0.000
313	C	466	GLY	0	0.010	0.001	23.598	0.010	0.010	0.000	0.000	0.000	0.000
314	C	467	ALA	0	-0.024	0.005	25.401	0.015	0.015	0.000	0.000	0.000	0.000

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