FMO DATABASE

FMODB ID: GYYV1

Calculation Name: 4Q1T-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4Q1T

Chain ID: A

ChEMBL ID:

UniProt ID: Q2SZF9

Base Structure: X-ray

Registration Date: 2023-09-27

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	345
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4982952.770021
FMO2-HF: Nuclear repulsion	4854440.002573
FMO2-HF: Total energy	-128512.767448
FMO2-MP2: Total energy	-128890.431156

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(A:1:MET)

Summations of interaction energy for fragment #1(A: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.
-4.93	-6.487	16.116	-5.892	-8.665	0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.027 / q_NPA : -0.012

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	A	3	SER	0	-0.021	-0.014	3.624	-0.765	0.953	-0.001	-0.729	-0.988	0.002
4	A	4	ILE	0	0.023	-0.006	5.370	0.046	0.123	-0.001	-0.004	-0.072	0.000
5	A	5	ILE	0	-0.012	-0.011	7.790	0.082	0.082	0.000	0.000	0.000	0.000
6	A	6	ALA	0	0.019	0.018	9.248	0.059	0.059	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.863	-0.884	10.785	-0.062	-0.062	0.000	0.000	0.000	0.000
8	A	8	SER	0	-0.066	-0.029	11.850	0.085	0.085	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.887	0.927	14.268	0.009	0.009	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.795	0.878	17.885	-0.007	-0.007	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.011	-0.002	14.497	0.018	0.018	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.006	0.005	17.774	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.013	0.006	17.004	0.008	0.008	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.805	0.897	17.802	0.032	0.032	0.000	0.000	0.000	0.000
15	A	15	VAL	0	0.021	0.013	17.852	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.009	0.001	18.905	0.015	0.015	0.000	0.000	0.000	0.000
17	A	17	SER	0	0.053	0.001	20.605	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	18	SER	0	-0.080	-0.047	20.110	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.048	-0.006	16.630	-0.011	-0.011	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.018	0.008	21.000	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.055	-0.040	24.116	0.008	0.008	0.000	0.000	0.000	0.000
22	A	22	ASN	0	0.027	0.016	25.717	-0.015	-0.015	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.879	-0.942	25.524	-0.105	-0.105	0.000	0.000	0.000	0.000
24	A	24	GLY	0	-0.064	-0.040	27.271	0.008	0.008	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.800	0.892	30.058	0.063	0.063	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.067	0.029	31.297	0.006	0.006	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.029	0.005	28.311	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.824	-0.906	25.216	-0.149	-0.149	0.000	0.000	0.000	0.000
29	A	29	HIS	0	0.004	-0.031	26.874	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.872	-0.939	26.638	-0.140	-0.140	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.072	-0.041	22.458	-0.015	-0.015	0.000	0.000	0.000	0.000
32	A	32	ILE	0	0.004	0.003	22.808	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.035	0.017	24.630	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.929	0.978	20.641	0.203	0.203	0.000	0.000	0.000	0.000
35	A	35	TRP	0	-0.010	0.000	15.762	-0.022	-0.022	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.015	0.007	21.092	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.035	0.020	22.560	0.002	0.002	0.000	0.000	0.000	0.000
38	A	38	GLN	0	-0.016	-0.015	15.869	-0.044	-0.044	0.000	0.000	0.000	0.000
39	A	39	ILE	0	0.009	-0.002	19.572	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.002	-0.005	21.000	0.010	0.010	0.000	0.000	0.000	0.000
41	A	41	ALA	0	-0.020	-0.011	19.943	0.010	0.010	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.002	0.003	15.941	0.005	0.005	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.833	0.920	19.858	0.091	0.091	0.000	0.000	0.000	0.000
44	A	44	ASN	0	-0.017	-0.016	23.163	0.023	0.023	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.933	-0.950	17.211	-0.288	-0.288	0.000	0.000	0.000	0.000
46	A	46	GLY	0	-0.036	-0.013	20.977	0.009	0.009	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.840	0.939	14.116	0.242	0.242	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.834	-0.890	20.194	-0.022	-0.022	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.009	-0.004	19.576	0.002	0.002	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.004	-0.001	21.652	0.005	0.005	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.018	0.010	21.941	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	52	VAL	0	0.001	0.007	22.475	0.010	0.010	0.000	0.000	0.000	0.000
53	A	53	SER	0	0.029	0.006	22.649	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	54	SER	0	0.013	-0.007	23.930	0.013	0.013	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.075	0.024	25.673	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.010	0.009	27.874	0.000	0.000	0.000	0.000	0.000	0.000
57	A	57	ILE	0	0.052	0.026	30.516	0.000	0.000	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.027	0.010	29.632	0.001	0.001	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.760	-0.869	31.606	-0.066	-0.066	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.025	0.008	33.352	0.001	0.001	0.000	0.000	0.000	0.000
61	A	61	MET	0	-0.052	-0.016	33.377	0.003	0.003	0.000	0.000	0.000	0.000
62	A	62	GLN	0	-0.055	-0.025	34.347	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.830	0.904	35.977	0.056	0.056	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.029	0.001	39.339	0.002	0.002	0.000	0.000	0.000	0.000
65	A	65	GLY	0	-0.006	0.018	40.231	0.002	0.002	0.000	0.000	0.000	0.000
66	A	66	TRP	0	0.009	0.001	38.376	0.000	0.000	0.000	0.000	0.000	0.000
67	A	67	SER	0	-0.018	-0.013	37.013	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.949	0.975	35.671	0.029	0.029	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.911	0.950	28.828	0.026	0.026	0.000	0.000	0.000	0.000
70	A	70	PRO	0	0.064	0.049	34.844	0.002	0.002	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.850	0.906	33.271	0.021	0.021	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.862	-0.929	37.987	-0.013	-0.013	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.018	-0.022	37.028	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.801	-0.897	39.087	-0.013	-0.013	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.895	-0.952	40.532	-0.024	-0.024	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.075	-0.049	33.849	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	77	GLN	0	-0.039	-0.036	36.439	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.006	0.017	38.283	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	79	ALA	0	-0.001	-0.004	36.056	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	80	ALA	0	-0.005	0.004	34.285	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.004	0.003	35.264	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.022	-0.009	38.063	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	83	GLY	0	-0.009	-0.025	34.557	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	84	GLN	0	-0.033	-0.023	33.078	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	85	MET	0	0.042	0.019	34.081	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	86	GLY	0	-0.025	-0.016	35.210	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.004	-0.015	27.490	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.014	0.011	30.632	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	89	GLN	0	0.045	0.039	32.370	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.013	0.012	29.740	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	91	TYR	0	-0.009	-0.028	24.199	-0.012	-0.012	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.956	-0.974	29.566	-0.060	-0.060	0.000	0.000	0.000	0.000
93	A	93	SER	0	-0.030	-0.028	32.401	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.846	0.939	27.901	0.119	0.119	0.000	0.000	0.000	0.000
95	A	95	PHE	0	0.004	-0.014	24.160	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.008	0.011	29.280	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.912	-0.949	30.400	-0.113	-0.113	0.000	0.000	0.000	0.000
98	A	98	HIS	0	-0.064	-0.039	26.404	-0.015	-0.015	0.000	0.000	0.000	0.000
99	A	99	GLY	0	-0.015	0.000	29.838	0.001	0.001	0.000	0.000	0.000	0.000
100	A	100	ILE	0	-0.059	-0.025	26.473	0.005	0.005	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.948	0.979	30.688	0.059	0.059	0.000	0.000	0.000	0.000
102	A	102	THR	0	0.033	0.013	29.204	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.016	0.008	31.298	0.004	0.004	0.000	0.000	0.000	0.000
104	A	104	GLN	0	-0.007	0.006	31.250	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	105	ILE	0	-0.023	-0.020	31.022	0.004	0.004	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.018	-0.007	32.144	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.019	-0.014	29.751	0.003	0.003	0.000	0.000	0.000	0.000
108	A	108	THR	0	0.026	-0.007	32.758	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	109	HIS	0	-0.041	-0.050	31.125	0.005	0.005	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.039	0.029	32.406	0.003	0.003	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.795	-0.868	34.724	0.008	0.008	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.056	-0.034	29.265	0.001	0.001	0.000	0.000	0.000	0.000
113	A	113	ALA	0	-0.012	-0.005	33.062	0.004	0.004	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.876	-0.924	35.053	0.019	0.019	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.855	0.886	36.657	-0.022	-0.022	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.839	-0.908	37.223	0.014	0.014	0.000	0.000	0.000	0.000
117	A	117	ARG	1	0.819	0.909	37.285	-0.012	-0.012	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.007	0.012	28.922	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.015	-0.003	33.180	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	120	ASN	0	0.050	0.022	34.836	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	121	ALA	0	0.026	0.027	32.379	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.811	0.882	26.621	-0.038	-0.038	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.043	-0.013	30.936	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	124	THR	0	-0.012	-0.023	33.433	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	125	LEU	0	0.013	0.005	27.760	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.013	-0.006	26.976	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	127	THR	0	-0.009	-0.002	29.637	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	128	LEU	0	0.010	-0.004	30.629	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	129	LEU	0	-0.039	-0.014	24.571	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	130	ARG	1	0.915	0.963	28.191	0.008	0.008	0.000	0.000	0.000	0.000
131	A	131	LEU	0	-0.057	-0.029	30.214	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	132	GLY	0	-0.017	0.001	28.515	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	133	VAL	0	-0.028	0.000	29.432	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	134	VAL	0	0.016	0.003	25.343	0.002	0.002	0.000	0.000	0.000	0.000
135	A	135	PRO	0	-0.044	-0.020	26.326	0.001	0.001	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.018	0.011	26.833	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	137	ILE	0	-0.034	-0.030	26.718	0.006	0.006	0.000	0.000	0.000	0.000
138	A	138	ASN	0	-0.030	-0.024	27.553	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.812	-0.923	29.862	0.011	0.011	0.000	0.000	0.000	0.000
140	A	140	ASN	0	-0.020	-0.009	31.573	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	141	ASP	-1	-0.815	-0.928	33.230	-0.012	-0.012	0.000	0.000	0.000	0.000
142	A	142	THR	0	-0.030	-0.012	35.918	0.000	0.000	0.000	0.000	0.000	0.000
143	A	143	VAL	0	-0.066	-0.037	38.587	0.001	0.001	0.000	0.000	0.000	0.000
144	A	144	VAL	0	-0.015	0.008	34.917	0.002	0.002	0.000	0.000	0.000	0.000
145	A	145	THR	0	0.062	0.020	35.515	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.904	-0.947	33.629	0.016	0.016	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.848	-0.913	26.168	0.025	0.025	0.000	0.000	0.000	0.000
148	A	148	ILE	0	-0.013	0.008	29.689	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	149	LYS	1	0.952	0.996	31.484	0.000	0.000	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.066	-0.051	26.199	0.003	0.003	0.000	0.000	0.000	0.000
151	A	151	GLY	0	0.065	0.051	26.474	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.803	-0.911	21.543	-0.051	-0.051	0.000	0.000	0.000	0.000
153	A	153	ASN	0	0.049	0.008	22.970	0.000	0.000	0.000	0.000	0.000	0.000
154	A	154	ASP	-1	-0.759	-0.835	19.888	0.017	0.017	0.000	0.000	0.000	0.000
155	A	155	THR	0	-0.032	-0.037	21.698	0.016	0.016	0.000	0.000	0.000	0.000
156	A	156	LEU	0	0.020	0.028	24.173	0.005	0.005	0.000	0.000	0.000	0.000
157	A	157	GLY	0	0.047	0.019	21.337	0.000	0.000	0.000	0.000	0.000	0.000
158	A	158	ALA	0	0.018	0.007	20.644	0.003	0.003	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.021	-0.006	21.583	0.007	0.007	0.000	0.000	0.000	0.000
160	A	160	VAL	0	0.026	0.020	23.515	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	161	ALA	0	-0.002	-0.004	19.373	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	162	ASN	0	-0.081	-0.071	21.410	0.005	0.005	0.000	0.000	0.000	0.000
163	A	163	LEU	0	-0.011	0.014	23.579	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	164	ILE	0	-0.004	-0.002	22.052	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.804	-0.855	22.233	0.043	0.043	0.000	0.000	0.000	0.000
166	A	166	GLY	0	-0.003	0.002	19.423	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	167	ASP	-1	-0.821	-0.894	15.317	0.028	0.028	0.000	0.000	0.000	0.000
168	A	168	ALA	0	-0.012	-0.021	12.724	0.035	0.035	0.000	0.000	0.000	0.000
169	A	169	LEU	0	-0.033	0.000	14.589	-0.035	-0.035	0.000	0.000	0.000	0.000
170	A	170	ILE	0	0.014	-0.005	12.257	0.046	0.046	0.000	0.000	0.000	0.000
171	A	171	ILE	0	-0.037	-0.019	13.673	-0.026	-0.026	0.000	0.000	0.000	0.000
172	A	172	LEU	0	0.031	0.018	12.734	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	173	THR	0	-0.020	-0.049	13.251	0.030	0.030	0.000	0.000	0.000	0.000
174	A	174	ASP	-1	-0.741	-0.826	15.126	-0.210	-0.210	0.000	0.000	0.000	0.000
175	A	175	GLN	0	-0.021	0.000	13.830	-0.022	-0.022	0.000	0.000	0.000	0.000
176	A	176	GLN	0	-0.018	-0.030	7.591	0.102	0.102	0.000	0.000	0.000	0.000
177	A	177	GLY	0	0.047	0.026	8.473	-0.051	-0.051	0.000	0.000	0.000	0.000
178	A	178	LEU	0	-0.044	-0.017	9.555	-0.021	-0.021	0.000	0.000	0.000	0.000
179	A	191	LEU	0	0.007	0.014	5.673	-0.065	-0.065	0.000	0.000	0.000	0.000
180	A	192	VAL	0	-0.041	-0.019	7.249	0.081	0.081	0.000	0.000	0.000	0.000
181	A	193	ALA	0	0.042	0.022	2.579	-0.249	-2.210	5.576	-1.492	-2.123	0.007
182	A	194	GLU	-1	-0.854	-0.927	4.219	1.229	2.036	0.036	-0.128	-0.715	-0.001
183	A	195	ALA	0	0.007	0.007	6.134	-0.478	-0.467	-0.001	-0.003	-0.006	0.000
184	A	196	SER	0	-0.009	0.006	9.722	-0.048	-0.048	0.000	0.000	0.000	0.000
185	A	197	ALA	0	0.048	0.019	12.556	-0.032	-0.032	0.000	0.000	0.000	0.000
186	A	198	GLY	0	-0.015	-0.034	14.384	-0.033	-0.033	0.000	0.000	0.000	0.000
187	A	199	ALA	0	-0.052	-0.018	15.650	-0.031	-0.031	0.000	0.000	0.000	0.000
188	A	200	PRO	0	-0.037	-0.024	17.545	0.001	0.001	0.000	0.000	0.000	0.000
189	A	201	GLU	-1	-0.892	-0.949	16.847	0.304	0.304	0.000	0.000	0.000	0.000
190	A	202	LEU	0	-0.029	0.010	13.326	-0.027	-0.027	0.000	0.000	0.000	0.000
191	A	218	MET	0	0.088	0.052	15.719	0.002	0.002	0.000	0.000	0.000	0.000
192	A	219	LEU	0	0.069	0.031	17.426	0.024	0.024	0.000	0.000	0.000	0.000
193	A	220	THR	0	0.021	-0.012	19.835	0.018	0.018	0.000	0.000	0.000	0.000
194	A	221	LYS	1	0.773	0.862	15.880	0.004	0.004	0.000	0.000	0.000	0.000
195	A	222	ILE	0	0.050	0.038	15.004	0.022	0.022	0.000	0.000	0.000	0.000
196	A	223	LEU	0	-0.055	-0.031	16.950	0.018	0.018	0.000	0.000	0.000	0.000
197	A	224	ALA	0	0.011	0.004	18.743	0.002	0.002	0.000	0.000	0.000	0.000
198	A	225	ALA	0	0.051	0.025	14.761	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	226	LYS	1	0.923	0.973	16.777	-0.148	-0.148	0.000	0.000	0.000	0.000
200	A	227	ARG	1	0.940	0.975	18.928	-0.085	-0.085	0.000	0.000	0.000	0.000
201	A	228	ALA	0	0.030	0.009	17.314	-0.010	-0.010	0.000	0.000	0.000	0.000
202	A	229	ALA	0	0.043	0.023	16.208	-0.008	-0.008	0.000	0.000	0.000	0.000
203	A	230	HIS	0	-0.059	-0.006	17.831	0.004	0.004	0.000	0.000	0.000	0.000
204	A	231	SER	0	-0.042	-0.017	20.741	-0.011	-0.011	0.000	0.000	0.000	0.000
205	A	232	GLY	0	-0.041	-0.038	17.839	-0.012	-0.012	0.000	0.000	0.000	0.000
206	A	233	ALA	0	-0.016	0.017	16.134	0.004	0.004	0.000	0.000	0.000	0.000
207	A	234	ASN	0	0.024	0.006	10.729	0.087	0.087	0.000	0.000	0.000	0.000
208	A	235	THR	0	-0.013	-0.022	11.693	-0.086	-0.086	0.000	0.000	0.000	0.000
209	A	236	VAL	0	0.023	0.024	8.093	0.154	0.154	0.000	0.000	0.000	0.000
210	A	237	ILE	0	-0.057	-0.020	9.449	-0.137	-0.137	0.000	0.000	0.000	0.000
211	A	238	ALA	0	0.065	0.032	8.524	0.027	0.027	0.000	0.000	0.000	0.000
212	A	239	SER	0	0.044	0.033	9.834	0.050	0.050	0.000	0.000	0.000	0.000
213	A	240	GLY	0	-0.001	-0.018	11.936	-0.064	-0.064	0.000	0.000	0.000	0.000
214	A	241	ARG	1	0.859	0.893	14.447	0.206	0.206	0.000	0.000	0.000	0.000
215	A	242	GLU	-1	-0.846	-0.882	9.094	-1.074	-1.074	0.000	0.000	0.000	0.000
216	A	243	ARG	1	0.857	0.897	12.677	0.426	0.426	0.000	0.000	0.000	0.000
217	A	244	ASP	-1	-0.821	-0.888	12.872	-0.495	-0.495	0.000	0.000	0.000	0.000
218	A	245	VAL	0	0.059	0.033	9.816	-0.035	-0.035	0.000	0.000	0.000	0.000
219	A	246	LEU	0	0.000	-0.009	11.108	-0.050	-0.050	0.000	0.000	0.000	0.000
220	A	247	LEU	0	0.025	0.017	13.204	-0.006	-0.006	0.000	0.000	0.000	0.000
221	A	248	ARG	1	0.750	0.850	7.737	1.270	1.270	0.000	0.000	0.000	0.000
222	A	249	LEU	0	-0.034	0.004	7.176	-0.132	-0.132	0.000	0.000	0.000	0.000
223	A	250	ALA	0	-0.014	-0.011	9.517	-0.047	-0.047	0.000	0.000	0.000	0.000
224	A	251	SER	0	-0.051	-0.032	10.522	0.021	0.021	0.000	0.000	0.000	0.000
225	A	252	GLY	0	-0.012	-0.006	8.120	0.092	0.092	0.000	0.000	0.000	0.000
226	A	253	GLU	-1	-0.797	-0.874	5.223	-2.747	-2.747	0.000	0.000	0.000	0.000
227	A	254	ALA	0	-0.022	-0.019	2.120	2.263	-1.759	10.273	-2.732	-3.519	0.000
228	A	255	ILE	0	0.027	0.009	2.954	-3.460	-2.069	0.237	-0.739	-0.888	-0.007
229	A	256	GLY	0	-0.012	0.001	4.653	0.598	0.694	-0.001	-0.007	-0.088	0.000
230	A	257	THR	0	-0.048	-0.040	4.226	-0.072	0.118	-0.001	-0.029	-0.159	0.000
231	A	258	GLN	0	-0.013	-0.005	4.024	-0.766	-0.630	-0.001	-0.029	-0.107	0.000
232	A	259	LEU	0	-0.037	-0.035	7.220	0.112	0.112	0.000	0.000	0.000	0.000
233	A	260	ILE	0	0.032	0.016	7.249	-0.143	-0.143	0.000	0.000	0.000	0.000
234	A	261	ALA	0	-0.004	0.002	10.766	-0.007	-0.007	0.000	0.000	0.000	0.000
235	A	262	ARG	1	0.889	0.940	14.242	-0.311	-0.311	0.000	0.000	0.000	0.000
236	A	263	THR	0	0.003	0.017	16.288	-0.005	-0.005	0.000	0.000	0.000	0.000
237	A	264	ALA	0	0.049	0.016	17.345	0.000	0.000	0.000	0.000	0.000	0.000
238	A	265	ARG	1	0.936	0.955	18.350	-0.043	-0.043	0.000	0.000	0.000	0.000
239	A	266	MET	0	-0.004	0.008	20.199	-0.006	-0.006	0.000	0.000	0.000	0.000
240	A	267	ALA	0	-0.005	-0.013	21.771	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	268	ALA	0	0.051	0.034	21.424	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	269	ARG	1	0.800	0.875	23.432	-0.054	-0.054	0.000	0.000	0.000	0.000
243	A	270	LYS	1	0.928	0.951	26.003	-0.091	-0.091	0.000	0.000	0.000	0.000
244	A	271	GLN	0	0.009	0.010	23.786	0.001	0.001	0.000	0.000	0.000	0.000
245	A	272	TRP	0	0.036	0.023	27.140	-0.005	-0.005	0.000	0.000	0.000	0.000
246	A	273	MET	0	-0.016	-0.002	28.953	-0.006	-0.006	0.000	0.000	0.000	0.000
247	A	274	ALA	0	-0.046	-0.030	31.319	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	275	ASP	-1	-0.939	-0.963	30.967	0.065	0.065	0.000	0.000	0.000	0.000
249	A	276	HIS	1	0.839	0.910	30.841	-0.060	-0.060	0.000	0.000	0.000	0.000
250	A	277	LEU	0	-0.054	-0.001	35.152	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	278	GLN	0	-0.087	-0.034	37.353	0.001	0.001	0.000	0.000	0.000	0.000
252	A	279	VAL	0	0.039	-0.005	41.116	0.000	0.000	0.000	0.000	0.000	0.000
253	A	280	ARG	1	0.856	0.920	42.800	-0.032	-0.032	0.000	0.000	0.000	0.000
254	A	281	GLY	0	0.041	0.014	45.204	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	282	HIS	0	-0.048	-0.012	43.896	0.002	0.002	0.000	0.000	0.000	0.000
256	A	283	VAL	0	0.014	0.010	42.823	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	284	VAL	0	0.000	0.010	44.547	0.002	0.002	0.000	0.000	0.000	0.000
258	A	285	ILE	0	0.014	0.000	40.813	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	286	ASP	-1	-0.753	-0.865	45.303	0.023	0.023	0.000	0.000	0.000	0.000
260	A	287	ALA	0	0.042	0.010	44.343	0.001	0.001	0.000	0.000	0.000	0.000
261	A	288	GLY	0	0.079	0.049	43.079	0.001	0.001	0.000	0.000	0.000	0.000
262	A	289	ALA	0	-0.045	-0.017	41.895	0.000	0.000	0.000	0.000	0.000	0.000
263	A	290	VAL	0	0.000	-0.005	39.717	0.001	0.001	0.000	0.000	0.000	0.000
264	A	291	ASP	-1	-0.900	-0.947	38.461	0.033	0.033	0.000	0.000	0.000	0.000
265	A	292	LYS	1	0.884	0.918	37.387	-0.020	-0.020	0.000	0.000	0.000	0.000
266	A	293	LEU	0	-0.024	-0.009	35.241	0.000	0.000	0.000	0.000	0.000	0.000
267	A	294	THR	0	-0.029	-0.021	33.960	0.003	0.003	0.000	0.000	0.000	0.000
268	A	295	ALA	0	-0.019	0.005	32.975	0.003	0.003	0.000	0.000	0.000	0.000
269	A	296	GLY	0	-0.035	-0.020	32.853	0.000	0.000	0.000	0.000	0.000	0.000
270	A	297	GLY	0	0.033	0.022	31.128	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	298	LYS	1	0.899	0.952	32.000	-0.021	-0.021	0.000	0.000	0.000	0.000
272	A	299	SER	0	0.034	0.013	34.761	0.003	0.003	0.000	0.000	0.000	0.000
273	A	300	LEU	0	0.008	0.021	36.252	0.000	0.000	0.000	0.000	0.000	0.000
274	A	301	LEU	0	0.023	0.002	39.362	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	302	PRO	0	0.103	0.042	42.279	0.002	0.002	0.000	0.000	0.000	0.000
276	A	303	ILE	0	0.014	0.022	45.202	0.001	0.001	0.000	0.000	0.000	0.000
277	A	304	GLY	0	-0.029	-0.011	44.581	0.000	0.000	0.000	0.000	0.000	0.000
278	A	305	VAL	0	-0.020	-0.007	44.804	0.002	0.002	0.000	0.000	0.000	0.000
279	A	306	VAL	0	-0.024	-0.014	46.949	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	307	ALA	0	0.001	0.001	49.011	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	308	VAL	0	0.001	0.015	48.009	0.001	0.001	0.000	0.000	0.000	0.000
282	A	309	GLN	0	-0.022	-0.004	48.659	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	310	GLY	0	0.046	0.030	48.632	0.001	0.001	0.000	0.000	0.000	0.000
284	A	311	VAL	0	-0.049	-0.038	48.652	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	312	PHE	0	0.016	0.011	43.706	0.002	0.002	0.000	0.000	0.000	0.000
286	A	313	ALA	0	-0.003	-0.002	44.046	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	314	ARG	1	0.814	0.876	39.176	-0.008	-0.008	0.000	0.000	0.000	0.000
288	A	315	GLY	0	0.039	0.007	37.833	0.000	0.000	0.000	0.000	0.000	0.000
289	A	316	GLU	-1	-0.817	-0.881	37.454	0.031	0.031	0.000	0.000	0.000	0.000
290	A	317	VAL	0	-0.018	-0.010	34.271	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	318	ILE	0	0.024	0.018	37.509	0.001	0.001	0.000	0.000	0.000	0.000
292	A	319	ALA	0	0.048	0.020	38.590	0.001	0.001	0.000	0.000	0.000	0.000
293	A	320	CYS	0	-0.049	-0.024	39.274	-0.004	-0.004	0.000	0.000	0.000	0.000
294	A	321	VAL	0	-0.007	-0.012	40.772	0.003	0.003	0.000	0.000	0.000	0.000
295	A	322	ASN	0	0.032	0.021	42.634	-0.003	-0.003	0.000	0.000	0.000	0.000
296	A	323	ASP	-1	-0.893	-0.962	44.824	0.027	0.027	0.000	0.000	0.000	0.000
297	A	324	ALA	0	-0.012	0.004	46.282	0.000	0.000	0.000	0.000	0.000	0.000
298	A	325	GLY	0	0.012	0.010	47.176	0.001	0.001	0.000	0.000	0.000	0.000
299	A	326	ARG	1	0.881	0.926	37.858	-0.053	-0.053	0.000	0.000	0.000	0.000
300	A	327	GLU	-1	-0.808	-0.870	37.990	0.050	0.050	0.000	0.000	0.000	0.000
301	A	328	VAL	0	-0.005	-0.008	38.093	0.003	0.003	0.000	0.000	0.000	0.000
302	A	329	ALA	0	0.000	0.011	35.469	0.003	0.003	0.000	0.000	0.000	0.000
303	A	330	ARG	1	0.854	0.911	33.706	-0.059	-0.059	0.000	0.000	0.000	0.000
304	A	331	GLY	0	0.041	-0.001	34.055	0.003	0.003	0.000	0.000	0.000	0.000
305	A	332	ILE	0	-0.038	-0.001	32.052	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	333	THR	0	-0.032	-0.009	36.153	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	334	ASN	0	0.003	-0.016	37.897	0.001	0.001	0.000	0.000	0.000	0.000
308	A	335	TYR	0	0.014	0.001	40.579	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	336	SER	0	-0.011	-0.040	44.142	0.002	0.002	0.000	0.000	0.000	0.000
310	A	337	SER	0	0.008	-0.008	46.573	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	338	ALA	0	0.021	0.000	48.479	0.000	0.000	0.000	0.000	0.000	0.000
312	A	339	GLU	-1	-0.720	-0.806	47.430	0.011	0.011	0.000	0.000	0.000	0.000
313	A	340	ALA	0	0.003	-0.007	46.590	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	341	LYS	1	0.869	0.919	48.483	-0.018	-0.018	0.000	0.000	0.000	0.000
315	A	342	LEU	0	-0.007	0.013	51.985	0.000	0.000	0.000	0.000	0.000	0.000
316	A	343	ILE	0	0.009	0.014	46.519	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	344	GLN	0	-0.044	-0.021	49.054	0.001	0.001	0.000	0.000	0.000	0.000
318	A	345	ARG	1	0.732	0.831	48.749	-0.019	-0.019	0.000	0.000	0.000	0.000
319	A	346	LYS	1	0.928	0.978	50.122	-0.009	-0.009	0.000	0.000	0.000	0.000
320	A	347	PRO	0	0.006	-0.003	48.051	0.001	0.001	0.000	0.000	0.000	0.000
321	A	348	SER	0	0.021	-0.012	44.061	0.000	0.000	0.000	0.000	0.000	0.000
322	A	349	GLY	0	-0.024	-0.005	46.758	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	350	GLU	-1	-0.874	-0.932	49.181	0.006	0.006	0.000	0.000	0.000	0.000
324	A	351	ILE	0	-0.056	-0.021	45.990	0.000	0.000	0.000	0.000	0.000	0.000
325	A	352	GLU	-1	-0.927	-0.955	50.013	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	353	ALA	0	-0.016	-0.007	51.431	0.000	0.000	0.000	0.000	0.000	0.000
327	A	354	VAL	0	-0.074	-0.035	53.066	0.000	0.000	0.000	0.000	0.000	0.000
328	A	355	LEU	0	-0.039	-0.024	49.171	0.001	0.001	0.000	0.000	0.000	0.000
329	A	356	GLY	0	-0.011	0.013	53.316	0.000	0.000	0.000	0.000	0.000	0.000
330	A	357	TYR	0	-0.062	-0.060	48.101	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	358	MET	0	-0.023	-0.018	44.164	0.001	0.001	0.000	0.000	0.000	0.000
332	A	359	LEU	0	0.014	0.013	42.745	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	360	GLU	-1	-0.760	-0.846	37.918	0.006	0.006	0.000	0.000	0.000	0.000
334	A	361	PRO	0	0.005	0.015	39.765	0.001	0.001	0.000	0.000	0.000	0.000
335	A	362	GLU	-1	-0.916	-0.975	37.062	0.009	0.009	0.000	0.000	0.000	0.000
336	A	363	LEU	0	0.000	0.013	40.255	0.000	0.000	0.000	0.000	0.000	0.000
337	A	364	ILE	0	0.027	0.008	35.476	0.001	0.001	0.000	0.000	0.000	0.000
338	A	365	HIS	0	0.064	0.038	31.219	0.004	0.004	0.000	0.000	0.000	0.000
339	A	366	ARG	1	0.920	0.945	26.963	-0.019	-0.019	0.000	0.000	0.000	0.000
340	A	367	ASP	-1	-0.879	-0.943	28.131	0.022	0.022	0.000	0.000	0.000	0.000
341	A	368	ASN	0	-0.045	-0.014	28.957	0.005	0.005	0.000	0.000	0.000	0.000
342	A	369	LEU	0	0.039	0.027	31.158	0.001	0.001	0.000	0.000	0.000	0.000
343	A	370	VAL	0	-0.036	-0.012	28.532	0.003	0.003	0.000	0.000	0.000	0.000
344	A	371	LEU	0	0.026	0.017	30.847	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	372	VAL	0	-0.066	-0.049	32.061	0.005	0.005	0.000	0.000	0.000	0.000

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