FMO DATABASE

FMODB ID: 2L2QR

Calculation Name: 3QWA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3QWA

Chain ID: A

ChEMBL ID:

UniProt ID: P38230

Base Structure: X-ray

Registration Date: 2023-09-26

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	331
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5038938.911783
FMO2-HF: Nuclear repulsion	4913024.455714
FMO2-HF: Total energy	-125914.456069
FMO2-MP2: Total energy	-126290.998592

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:4:THR)

Summations of interaction energy for fragment #1(A:4:THR)

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.
0.338	2.906	0.038	-1.227	-1.379	0.002

Interaction energy analysis for fragmet #1(A:4:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.028 / 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	6	PRO	0	-0.046	-0.009	3.475	-0.541	1.951	0.039	-1.223	-1.308	0.002
4	A	7	GLU	-1	-0.827	-0.913	4.827	-0.085	-0.009	-0.001	-0.004	-0.071	0.000
5	A	8	GLN	0	-0.074	-0.043	7.963	0.141	0.141	0.000	0.000	0.000	0.000
6	A	9	GLN	0	-0.019	-0.022	9.127	-0.259	-0.259	0.000	0.000	0.000	0.000
7	A	10	LYS	1	0.819	0.895	11.727	0.498	0.498	0.000	0.000	0.000	0.000
8	A	11	VAL	0	-0.027	-0.015	15.236	-0.008	-0.008	0.000	0.000	0.000	0.000
9	A	12	ILE	0	-0.055	-0.028	18.023	0.007	0.007	0.000	0.000	0.000	0.000
10	A	13	LEU	0	0.001	0.005	20.670	0.011	0.011	0.000	0.000	0.000	0.000
11	A	14	ILE	0	-0.045	-0.009	23.840	0.000	0.000	0.000	0.000	0.000	0.000
12	A	15	ASP	-1	-0.731	-0.864	25.857	-0.139	-0.139	0.000	0.000	0.000	0.000
13	A	16	GLU	-1	-0.822	-0.912	28.470	-0.107	-0.107	0.000	0.000	0.000	0.000
14	A	17	ILE	0	-0.035	-0.022	31.963	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	18	GLY	0	0.020	0.003	34.718	0.002	0.002	0.000	0.000	0.000	0.000
16	A	19	GLY	0	0.008	0.017	35.859	0.002	0.002	0.000	0.000	0.000	0.000
17	A	20	TYR	0	-0.046	-0.061	32.871	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	21	ASP	-1	-0.894	-0.949	31.498	-0.111	-0.111	0.000	0.000	0.000	0.000
19	A	22	VAL	0	0.039	0.028	30.734	-0.009	-0.009	0.000	0.000	0.000	0.000
20	A	23	ILE	0	-0.050	-0.012	26.580	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	24	LYS	1	0.817	0.912	23.980	0.135	0.135	0.000	0.000	0.000	0.000
22	A	25	TYR	0	-0.016	-0.033	17.502	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	26	GLU	-1	-0.902	-0.952	19.625	-0.220	-0.220	0.000	0.000	0.000	0.000
24	A	27	ASP	-1	-0.840	-0.901	14.990	-0.452	-0.452	0.000	0.000	0.000	0.000
25	A	28	TYR	0	0.027	0.009	14.660	0.051	0.051	0.000	0.000	0.000	0.000
26	A	29	PRO	0	0.071	0.023	12.523	-0.074	-0.074	0.000	0.000	0.000	0.000
27	A	30	VAL	0	-0.012	0.007	8.316	-0.018	-0.018	0.000	0.000	0.000	0.000
28	A	31	PRO	0	-0.047	-0.012	11.281	0.085	0.085	0.000	0.000	0.000	0.000
29	A	32	SER	0	0.050	0.022	11.862	0.055	0.055	0.000	0.000	0.000	0.000
30	A	33	ILE	0	-0.029	-0.014	11.099	-0.072	-0.072	0.000	0.000	0.000	0.000
31	A	34	SER	0	-0.012	-0.029	14.374	0.046	0.046	0.000	0.000	0.000	0.000
32	A	35	GLU	-1	-0.760	-0.884	16.633	0.383	0.383	0.000	0.000	0.000	0.000
33	A	36	GLU	-1	-0.844	-0.900	18.454	0.177	0.177	0.000	0.000	0.000	0.000
34	A	37	GLU	-1	-0.819	-0.864	16.384	0.129	0.129	0.000	0.000	0.000	0.000
35	A	38	LEU	0	0.016	0.009	14.120	0.070	0.070	0.000	0.000	0.000	0.000
36	A	39	LEU	0	-0.011	-0.002	8.434	-0.053	-0.053	0.000	0.000	0.000	0.000
37	A	40	ILE	0	-0.020	-0.013	11.473	-0.015	-0.015	0.000	0.000	0.000	0.000
38	A	41	LYS	1	0.901	0.952	8.234	1.341	1.341	0.000	0.000	0.000	0.000
39	A	42	ASN	0	-0.016	0.006	11.759	0.085	0.085	0.000	0.000	0.000	0.000
40	A	43	LYS	1	0.788	0.870	14.252	0.212	0.212	0.000	0.000	0.000	0.000
41	A	44	TYR	0	-0.061	-0.066	16.467	0.003	0.003	0.000	0.000	0.000	0.000
42	A	45	THR	0	0.013	-0.008	20.087	0.012	0.012	0.000	0.000	0.000	0.000
43	A	46	GLY	0	0.026	0.025	22.368	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	47	VAL	0	-0.018	-0.019	26.175	0.003	0.003	0.000	0.000	0.000	0.000
45	A	48	ASN	0	-0.033	-0.045	28.553	0.015	0.015	0.000	0.000	0.000	0.000
46	A	49	TYR	0	-0.020	-0.018	31.503	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	50	ILE	0	0.004	0.001	29.818	0.002	0.002	0.000	0.000	0.000	0.000
48	A	51	GLU	-1	-0.737	-0.846	27.817	-0.093	-0.093	0.000	0.000	0.000	0.000
49	A	52	SER	0	-0.041	-0.046	30.714	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	53	TYR	0	-0.055	-0.034	33.764	0.004	0.004	0.000	0.000	0.000	0.000
51	A	54	PHE	0	0.029	0.012	30.586	0.004	0.004	0.000	0.000	0.000	0.000
52	A	55	ARG	1	0.790	0.884	31.280	0.100	0.100	0.000	0.000	0.000	0.000
53	A	56	LYS	1	0.865	0.915	32.916	0.074	0.074	0.000	0.000	0.000	0.000
54	A	57	GLY	0	0.032	0.019	35.520	0.004	0.004	0.000	0.000	0.000	0.000
55	A	58	ILE	0	-0.083	-0.026	36.961	0.004	0.004	0.000	0.000	0.000	0.000
56	A	59	TYR	0	-0.072	-0.052	34.513	0.005	0.005	0.000	0.000	0.000	0.000
57	A	60	PRO	0	0.036	0.022	34.956	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	61	CYS	0	-0.049	-0.028	29.641	0.001	0.001	0.000	0.000	0.000	0.000
59	A	62	GLU	-1	-0.878	-0.931	28.061	-0.044	-0.044	0.000	0.000	0.000	0.000
60	A	63	LYS	1	0.824	0.914	27.232	0.072	0.072	0.000	0.000	0.000	0.000
61	A	64	PRO	0	0.077	0.033	23.291	0.007	0.007	0.000	0.000	0.000	0.000
62	A	65	TYR	0	-0.087	-0.049	24.303	0.005	0.005	0.000	0.000	0.000	0.000
63	A	66	VAL	0	0.014	0.003	19.204	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	67	LEU	0	-0.023	0.005	22.561	0.015	0.015	0.000	0.000	0.000	0.000
65	A	68	GLY	0	0.002	0.001	22.932	-0.015	-0.015	0.000	0.000	0.000	0.000
66	A	69	ARG	1	0.926	0.951	24.155	0.055	0.055	0.000	0.000	0.000	0.000
67	A	70	GLU	-1	-0.711	-0.819	24.464	-0.068	-0.068	0.000	0.000	0.000	0.000
68	A	71	ALA	0	-0.023	0.008	19.413	-0.021	-0.021	0.000	0.000	0.000	0.000
69	A	72	SER	0	0.015	-0.002	19.473	0.019	0.019	0.000	0.000	0.000	0.000
70	A	73	GLY	0	0.036	0.017	15.426	-0.047	-0.047	0.000	0.000	0.000	0.000
71	A	74	THR	0	-0.009	0.004	11.175	0.024	0.024	0.000	0.000	0.000	0.000
72	A	75	VAL	0	0.013	0.019	11.962	-0.067	-0.067	0.000	0.000	0.000	0.000
73	A	76	VAL	0	-0.013	-0.019	6.907	-0.017	-0.017	0.000	0.000	0.000	0.000
74	A	77	ALA	0	0.004	-0.002	7.171	0.293	0.293	0.000	0.000	0.000	0.000
75	A	78	LYS	1	0.830	0.895	9.206	-0.578	-0.578	0.000	0.000	0.000	0.000
76	A	79	GLY	0	0.012	0.026	12.535	0.118	0.118	0.000	0.000	0.000	0.000
77	A	80	LYS	1	0.807	0.864	15.121	-0.406	-0.406	0.000	0.000	0.000	0.000
78	A	81	GLY	0	0.021	0.022	16.652	-0.014	-0.014	0.000	0.000	0.000	0.000
79	A	82	VAL	0	-0.044	-0.006	16.467	-0.032	-0.032	0.000	0.000	0.000	0.000
80	A	83	THR	0	-0.010	-0.006	17.972	0.031	0.031	0.000	0.000	0.000	0.000
81	A	84	ASN	0	0.002	0.000	20.402	0.014	0.014	0.000	0.000	0.000	0.000
82	A	85	PHE	0	0.008	0.009	16.569	-0.031	-0.031	0.000	0.000	0.000	0.000
83	A	86	GLU	-1	-0.852	-0.925	14.713	0.276	0.276	0.000	0.000	0.000	0.000
84	A	87	VAL	0	-0.026	-0.011	7.896	-0.061	-0.061	0.000	0.000	0.000	0.000
85	A	88	GLY	0	0.009	0.002	11.203	0.031	0.031	0.000	0.000	0.000	0.000
86	A	89	ASP	-1	-0.809	-0.874	11.906	0.086	0.086	0.000	0.000	0.000	0.000
87	A	90	GLN	0	-0.030	-0.027	14.835	-0.061	-0.061	0.000	0.000	0.000	0.000
88	A	91	VAL	0	-0.006	-0.006	16.088	0.035	0.035	0.000	0.000	0.000	0.000
89	A	92	ALA	0	0.004	-0.010	18.765	-0.037	-0.037	0.000	0.000	0.000	0.000
90	A	93	TYR	0	-0.045	-0.052	17.544	0.035	0.035	0.000	0.000	0.000	0.000
91	A	94	ILE	0	-0.009	-0.006	22.557	-0.020	-0.020	0.000	0.000	0.000	0.000
92	A	95	SER	0	-0.015	-0.038	20.461	0.015	0.015	0.000	0.000	0.000	0.000
93	A	96	ASN	0	-0.046	-0.026	21.766	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	97	SER	0	0.025	0.015	20.004	0.004	0.004	0.000	0.000	0.000	0.000
95	A	98	THR	0	-0.006	-0.004	19.271	-0.017	-0.017	0.000	0.000	0.000	0.000
96	A	99	PHE	0	-0.067	-0.024	19.863	-0.025	-0.025	0.000	0.000	0.000	0.000
97	A	100	ALA	0	0.062	0.020	15.846	-0.009	-0.009	0.000	0.000	0.000	0.000
98	A	101	GLN	0	-0.020	-0.015	12.105	0.003	0.003	0.000	0.000	0.000	0.000
99	A	102	TYR	0	-0.010	-0.011	7.612	-0.205	-0.205	0.000	0.000	0.000	0.000
100	A	103	SER	0	0.035	0.021	13.157	0.021	0.021	0.000	0.000	0.000	0.000
101	A	104	LYS	1	0.834	0.901	14.536	-0.110	-0.110	0.000	0.000	0.000	0.000
102	A	105	ILE	0	0.014	0.024	16.461	-0.024	-0.024	0.000	0.000	0.000	0.000
103	A	106	SER	0	0.055	0.034	18.179	0.035	0.035	0.000	0.000	0.000	0.000
104	A	107	SER	0	-0.043	-0.047	18.721	-0.021	-0.021	0.000	0.000	0.000	0.000
105	A	108	GLN	0	0.014	-0.001	20.482	-0.015	-0.015	0.000	0.000	0.000	0.000
106	A	109	GLY	0	0.002	0.012	23.225	-0.010	-0.010	0.000	0.000	0.000	0.000
107	A	110	PRO	0	0.005	0.000	24.701	0.001	0.001	0.000	0.000	0.000	0.000
108	A	111	VAL	0	-0.008	-0.020	19.196	-0.020	-0.020	0.000	0.000	0.000	0.000
109	A	112	MET	0	-0.026	0.006	22.399	0.008	0.008	0.000	0.000	0.000	0.000
110	A	113	LYS	1	0.810	0.882	18.456	-0.168	-0.168	0.000	0.000	0.000	0.000
111	A	114	LEU	0	-0.025	0.000	20.192	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	115	PRO	0	0.039	0.014	20.509	0.012	0.012	0.000	0.000	0.000	0.000
113	A	116	LYS	1	1.001	0.997	17.825	-0.113	-0.113	0.000	0.000	0.000	0.000
114	A	117	GLY	0	-0.023	-0.008	18.800	-0.015	-0.015	0.000	0.000	0.000	0.000
115	A	118	THR	0	-0.046	-0.017	20.584	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	119	SER	0	0.020	0.004	20.453	-0.017	-0.017	0.000	0.000	0.000	0.000
117	A	120	ASP	-1	-0.736	-0.838	18.731	-0.253	-0.253	0.000	0.000	0.000	0.000
118	A	121	GLU	-1	-0.850	-0.944	20.864	-0.136	-0.136	0.000	0.000	0.000	0.000
119	A	122	GLU	-1	-0.806	-0.877	23.895	-0.046	-0.046	0.000	0.000	0.000	0.000
120	A	123	LEU	0	0.003	0.018	17.592	0.004	0.004	0.000	0.000	0.000	0.000
121	A	124	LYS	1	0.828	0.922	21.819	0.186	0.186	0.000	0.000	0.000	0.000
122	A	125	LEU	0	-0.003	-0.013	23.952	0.007	0.007	0.000	0.000	0.000	0.000
123	A	126	TYR	0	-0.040	-0.046	23.233	0.011	0.011	0.000	0.000	0.000	0.000
124	A	127	ALA	0	0.005	0.004	22.365	0.008	0.008	0.000	0.000	0.000	0.000
125	A	128	ALA	0	-0.035	-0.013	24.460	0.002	0.002	0.000	0.000	0.000	0.000
126	A	129	GLY	0	0.021	-0.009	27.997	0.006	0.006	0.000	0.000	0.000	0.000
127	A	130	LEU	0	0.017	0.028	24.866	0.008	0.008	0.000	0.000	0.000	0.000
128	A	131	LEU	0	0.024	0.008	28.621	0.009	0.009	0.000	0.000	0.000	0.000
129	A	132	GLN	0	-0.044	-0.014	30.873	0.007	0.007	0.000	0.000	0.000	0.000
130	A	133	VAL	0	0.023	0.008	32.250	0.004	0.004	0.000	0.000	0.000	0.000
131	A	134	LEU	0	0.069	0.047	29.258	0.004	0.004	0.000	0.000	0.000	0.000
132	A	135	THR	0	-0.048	-0.025	33.758	0.005	0.005	0.000	0.000	0.000	0.000
133	A	136	ALA	0	-0.016	-0.013	36.348	0.003	0.003	0.000	0.000	0.000	0.000
134	A	137	LEU	0	-0.004	0.010	34.735	0.002	0.002	0.000	0.000	0.000	0.000
135	A	138	SER	0	0.057	0.027	37.016	0.002	0.002	0.000	0.000	0.000	0.000
136	A	139	PHE	0	-0.024	-0.039	38.804	0.001	0.001	0.000	0.000	0.000	0.000
137	A	140	THR	0	-0.048	-0.039	41.671	0.001	0.001	0.000	0.000	0.000	0.000
138	A	141	ASN	0	-0.016	-0.002	40.610	0.001	0.001	0.000	0.000	0.000	0.000
139	A	142	GLU	-1	-0.802	-0.864	40.101	0.010	0.010	0.000	0.000	0.000	0.000
140	A	143	ALA	0	-0.057	-0.015	42.993	0.000	0.000	0.000	0.000	0.000	0.000
141	A	144	TYR	0	-0.050	-0.067	44.824	0.000	0.000	0.000	0.000	0.000	0.000
142	A	145	HIS	0	-0.015	0.011	45.243	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	146	VAL	0	-0.037	-0.019	46.895	0.000	0.000	0.000	0.000	0.000	0.000
144	A	147	LYS	1	0.842	0.913	48.456	0.005	0.005	0.000	0.000	0.000	0.000
145	A	148	LYS	1	0.987	0.995	51.204	0.002	0.002	0.000	0.000	0.000	0.000
146	A	149	GLY	0	-0.014	-0.012	52.246	0.001	0.001	0.000	0.000	0.000	0.000
147	A	150	ASP	-1	-0.767	-0.840	52.195	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	151	TYR	0	0.002	-0.001	53.788	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	152	VAL	0	-0.011	-0.008	48.898	0.001	0.001	0.000	0.000	0.000	0.000
150	A	153	LEU	0	-0.019	0.010	51.670	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	154	LEU	0	-0.004	0.004	44.459	0.000	0.000	0.000	0.000	0.000	0.000
152	A	155	PHE	0	0.065	0.012	48.142	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	156	ALA	0	0.004	0.000	43.663	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	157	ALA	0	0.020	0.016	43.489	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	158	ALA	0	0.001	-0.004	42.531	0.000	0.000	0.000	0.000	0.000	0.000
156	A	159	GLY	0	0.014	0.011	39.637	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	160	GLY	0	-0.007	-0.012	35.961	0.002	0.002	0.000	0.000	0.000	0.000
158	A	161	VAL	0	0.064	0.023	36.538	0.001	0.001	0.000	0.000	0.000	0.000
159	A	162	GLY	0	0.028	0.026	38.268	0.003	0.003	0.000	0.000	0.000	0.000
160	A	163	LEU	0	-0.023	-0.011	38.155	0.003	0.003	0.000	0.000	0.000	0.000
161	A	164	ILE	0	0.026	0.029	35.032	0.001	0.001	0.000	0.000	0.000	0.000
162	A	165	LEU	0	0.011	0.007	38.848	0.004	0.004	0.000	0.000	0.000	0.000
163	A	166	ASN	0	-0.047	-0.029	42.138	0.005	0.005	0.000	0.000	0.000	0.000
164	A	167	GLN	0	0.010	0.009	37.552	0.003	0.003	0.000	0.000	0.000	0.000
165	A	168	LEU	0	0.052	0.024	38.544	0.002	0.002	0.000	0.000	0.000	0.000
166	A	169	LEU	0	-0.020	-0.010	42.476	0.003	0.003	0.000	0.000	0.000	0.000
167	A	170	LYS	1	0.808	0.897	45.555	0.022	0.022	0.000	0.000	0.000	0.000
168	A	171	MET	0	-0.032	-0.019	40.069	0.001	0.001	0.000	0.000	0.000	0.000
169	A	172	LYS	1	0.822	0.910	44.059	0.006	0.006	0.000	0.000	0.000	0.000
170	A	173	GLY	0	-0.025	-0.010	47.183	0.002	0.002	0.000	0.000	0.000	0.000
171	A	174	ALA	0	-0.036	-0.007	49.356	0.001	0.001	0.000	0.000	0.000	0.000
172	A	175	HIS	1	0.810	0.881	50.801	0.010	0.010	0.000	0.000	0.000	0.000
173	A	176	THR	0	0.024	0.015	47.445	0.001	0.001	0.000	0.000	0.000	0.000
174	A	177	ILE	0	-0.005	-0.001	50.577	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	178	ALA	0	0.037	0.018	48.502	0.000	0.000	0.000	0.000	0.000	0.000
176	A	179	VAL	0	-0.008	-0.001	49.311	0.000	0.000	0.000	0.000	0.000	0.000
177	A	180	ALA	0	-0.027	-0.020	47.437	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	181	SER	0	0.036	0.021	48.029	0.001	0.001	0.000	0.000	0.000	0.000
179	A	182	THR	0	0.042	0.023	47.649	0.000	0.000	0.000	0.000	0.000	0.000
180	A	183	ASP	-1	-0.726	-0.857	49.698	-0.034	-0.034	0.000	0.000	0.000	0.000
181	A	184	GLU	-1	-0.943	-0.956	45.670	-0.053	-0.053	0.000	0.000	0.000	0.000
182	A	185	LYS	1	0.859	0.931	42.848	0.055	0.055	0.000	0.000	0.000	0.000
183	A	186	LEU	0	-0.006	0.006	46.185	0.000	0.000	0.000	0.000	0.000	0.000
184	A	187	LYS	1	0.806	0.894	45.448	0.046	0.046	0.000	0.000	0.000	0.000
185	A	188	ILE	0	0.028	0.016	41.654	0.001	0.001	0.000	0.000	0.000	0.000
186	A	189	ALA	0	0.008	-0.001	44.212	0.001	0.001	0.000	0.000	0.000	0.000
187	A	190	LYS	1	0.834	0.911	45.747	0.025	0.025	0.000	0.000	0.000	0.000
188	A	191	GLU	-1	-0.817	-0.891	44.319	-0.041	-0.041	0.000	0.000	0.000	0.000
189	A	192	TYR	0	-0.059	-0.044	37.287	0.000	0.000	0.000	0.000	0.000	0.000
190	A	193	GLY	0	0.033	0.010	43.208	0.001	0.001	0.000	0.000	0.000	0.000
191	A	194	ALA	0	-0.017	-0.003	46.051	0.003	0.003	0.000	0.000	0.000	0.000
192	A	195	GLU	-1	-0.857	-0.892	48.638	-0.016	-0.016	0.000	0.000	0.000	0.000
193	A	196	TYR	0	-0.002	0.002	52.367	0.000	0.000	0.000	0.000	0.000	0.000
194	A	197	LEU	0	-0.021	-0.012	50.513	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	198	ILE	0	0.012	0.014	53.018	0.001	0.001	0.000	0.000	0.000	0.000
196	A	199	ASN	0	0.004	-0.028	53.031	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	200	ALA	0	0.022	-0.009	52.259	0.001	0.001	0.000	0.000	0.000	0.000
198	A	201	SER	0	-0.059	-0.037	52.622	0.000	0.000	0.000	0.000	0.000	0.000
199	A	202	LYS	1	0.781	0.877	55.321	0.033	0.033	0.000	0.000	0.000	0.000
200	A	203	GLU	-1	-0.820	-0.885	57.205	-0.024	-0.024	0.000	0.000	0.000	0.000
201	A	204	ASP	-1	-0.831	-0.922	58.950	-0.019	-0.019	0.000	0.000	0.000	0.000
202	A	205	ILE	0	0.037	0.004	54.442	0.001	0.001	0.000	0.000	0.000	0.000
203	A	206	LEU	0	0.044	0.030	58.308	0.001	0.001	0.000	0.000	0.000	0.000
204	A	207	ARG	1	0.925	0.976	60.341	0.018	0.018	0.000	0.000	0.000	0.000
205	A	208	GLN	0	0.021	0.004	59.326	0.002	0.002	0.000	0.000	0.000	0.000
206	A	209	VAL	0	0.032	0.017	56.332	0.001	0.001	0.000	0.000	0.000	0.000
207	A	210	LEU	0	0.006	0.011	59.128	0.001	0.001	0.000	0.000	0.000	0.000
208	A	211	LYS	1	0.869	0.940	62.558	0.019	0.019	0.000	0.000	0.000	0.000
209	A	212	PHE	0	-0.003	-0.017	57.491	0.001	0.001	0.000	0.000	0.000	0.000
210	A	213	THR	0	-0.028	-0.016	58.710	0.001	0.001	0.000	0.000	0.000	0.000
211	A	214	ASN	0	-0.047	-0.022	61.387	0.001	0.001	0.000	0.000	0.000	0.000
212	A	215	GLY	0	0.014	-0.004	64.714	0.001	0.001	0.000	0.000	0.000	0.000
213	A	216	LYS	1	0.855	0.933	62.819	0.008	0.008	0.000	0.000	0.000	0.000
214	A	217	GLY	0	0.067	0.039	60.239	0.001	0.001	0.000	0.000	0.000	0.000
215	A	218	VAL	0	-0.064	-0.038	54.646	0.001	0.001	0.000	0.000	0.000	0.000
216	A	219	ASP	-1	-0.807	-0.906	54.069	-0.006	-0.006	0.000	0.000	0.000	0.000
217	A	220	ALA	0	0.051	0.023	50.452	0.001	0.001	0.000	0.000	0.000	0.000
218	A	221	SER	0	-0.027	-0.022	51.197	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	222	PHE	0	0.032	0.024	44.646	0.000	0.000	0.000	0.000	0.000	0.000
220	A	223	ASP	-1	-0.763	-0.867	47.277	-0.027	-0.027	0.000	0.000	0.000	0.000
221	A	224	SER	0	0.006	0.003	42.862	0.001	0.001	0.000	0.000	0.000	0.000
222	A	225	VAL	0	-0.069	-0.040	44.681	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	226	GLY	0	0.025	0.023	47.518	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	227	LYS	1	0.857	0.912	49.140	0.029	0.029	0.000	0.000	0.000	0.000
225	A	228	ASP	-1	-0.842	-0.907	51.760	-0.028	-0.028	0.000	0.000	0.000	0.000
226	A	229	THR	0	-0.017	-0.025	50.832	0.000	0.000	0.000	0.000	0.000	0.000
227	A	230	PHE	0	-0.002	0.012	51.798	0.001	0.001	0.000	0.000	0.000	0.000
228	A	231	GLU	-1	-0.734	-0.841	53.903	-0.015	-0.015	0.000	0.000	0.000	0.000
229	A	232	ILE	0	-0.007	0.004	55.571	0.001	0.001	0.000	0.000	0.000	0.000
230	A	233	SER	0	-0.008	-0.019	52.058	0.001	0.001	0.000	0.000	0.000	0.000
231	A	234	LEU	0	0.005	0.005	54.995	0.001	0.001	0.000	0.000	0.000	0.000
232	A	235	ALA	0	-0.022	0.004	57.372	0.001	0.001	0.000	0.000	0.000	0.000
233	A	236	ALA	0	-0.010	-0.018	56.900	0.001	0.001	0.000	0.000	0.000	0.000
234	A	237	LEU	0	-0.050	0.010	53.743	0.001	0.001	0.000	0.000	0.000	0.000
235	A	238	LYS	1	0.871	0.947	57.718	0.007	0.007	0.000	0.000	0.000	0.000
236	A	239	ARG	1	0.938	0.960	59.722	0.004	0.004	0.000	0.000	0.000	0.000
237	A	240	LYS	1	0.911	0.951	58.915	0.001	0.001	0.000	0.000	0.000	0.000
238	A	241	GLY	0	0.012	0.029	56.189	0.001	0.001	0.000	0.000	0.000	0.000
239	A	242	VAL	0	0.000	-0.014	50.270	0.000	0.000	0.000	0.000	0.000	0.000
240	A	243	PHE	0	0.015	-0.006	49.920	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	244	VAL	0	0.016	0.010	45.072	0.001	0.001	0.000	0.000	0.000	0.000
242	A	245	SER	0	0.005	-0.001	46.819	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	246	PHE	0	0.024	-0.008	40.549	0.000	0.000	0.000	0.000	0.000	0.000
244	A	247	GLY	0	0.038	0.021	39.976	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	248	ASN	0	0.042	0.028	39.728	0.005	0.005	0.000	0.000	0.000	0.000
246	A	249	ALA	0	0.037	0.028	41.577	0.002	0.002	0.000	0.000	0.000	0.000
247	A	250	SER	0	0.010	-0.010	44.339	0.003	0.003	0.000	0.000	0.000	0.000
248	A	251	GLY	0	-0.017	-0.002	44.800	0.002	0.002	0.000	0.000	0.000	0.000
249	A	252	LEU	0	-0.013	-0.005	45.653	0.000	0.000	0.000	0.000	0.000	0.000
250	A	253	ILE	0	-0.054	-0.009	48.462	0.000	0.000	0.000	0.000	0.000	0.000
251	A	254	PRO	0	0.004	0.003	51.195	0.001	0.001	0.000	0.000	0.000	0.000
252	A	255	PRO	0	0.021	0.002	53.559	0.001	0.001	0.000	0.000	0.000	0.000
253	A	256	PHE	0	0.048	0.027	54.057	0.000	0.000	0.000	0.000	0.000	0.000
254	A	257	SER	0	0.018	0.000	55.829	0.001	0.001	0.000	0.000	0.000	0.000
255	A	258	ILE	0	0.060	0.024	55.353	0.000	0.000	0.000	0.000	0.000	0.000
256	A	259	THR	0	0.029	0.017	58.019	0.000	0.000	0.000	0.000	0.000	0.000
257	A	260	ARG	1	0.791	0.848	58.708	0.014	0.014	0.000	0.000	0.000	0.000
258	A	261	LEU	0	-0.010	0.010	55.220	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	262	SER	0	0.037	0.016	59.510	0.000	0.000	0.000	0.000	0.000	0.000
260	A	263	PRO	0	-0.024	-0.006	62.661	0.001	0.001	0.000	0.000	0.000	0.000
261	A	264	LYS	1	0.784	0.884	60.627	0.011	0.011	0.000	0.000	0.000	0.000
262	A	265	ASN	0	-0.023	-0.023	60.740	0.000	0.000	0.000	0.000	0.000	0.000
263	A	266	ILE	0	-0.035	-0.002	55.505	0.000	0.000	0.000	0.000	0.000	0.000
264	A	267	THR	0	0.026	0.018	51.681	0.001	0.001	0.000	0.000	0.000	0.000
265	A	268	LEU	0	-0.030	-0.020	50.583	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	269	VAL	0	0.029	0.022	45.465	0.001	0.001	0.000	0.000	0.000	0.000
267	A	270	ARG	1	0.881	0.936	41.184	0.020	0.020	0.000	0.000	0.000	0.000
268	A	271	PRO	0	0.001	0.021	41.133	0.001	0.001	0.000	0.000	0.000	0.000
269	A	272	GLN	0	-0.015	-0.036	35.981	-0.006	-0.006	0.000	0.000	0.000	0.000
270	A	273	LEU	0	0.034	0.022	31.320	0.003	0.003	0.000	0.000	0.000	0.000
271	A	274	TYR	0	0.040	0.014	28.809	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	275	GLY	0	-0.051	-0.015	33.784	0.005	0.005	0.000	0.000	0.000	0.000
273	A	276	TYR	0	-0.012	-0.010	35.926	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	277	ILE	0	-0.048	-0.029	29.688	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	278	ALA	0	-0.014	0.007	31.193	0.001	0.001	0.000	0.000	0.000	0.000
276	A	279	ASP	-1	-0.841	-0.911	31.883	0.053	0.053	0.000	0.000	0.000	0.000
277	A	280	PRO	0	0.011	-0.010	28.955	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	281	GLU	-1	-0.946	-0.971	30.435	0.048	0.048	0.000	0.000	0.000	0.000
279	A	282	GLU	-1	-0.886	-0.934	33.335	0.018	0.018	0.000	0.000	0.000	0.000
280	A	283	TRP	0	-0.015	-0.020	25.273	-0.014	-0.014	0.000	0.000	0.000	0.000
281	A	284	LYS	1	0.830	0.923	29.220	-0.051	-0.051	0.000	0.000	0.000	0.000
282	A	285	TYR	0	-0.042	-0.026	30.703	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	286	TYR	0	-0.014	-0.051	33.334	-0.006	-0.006	0.000	0.000	0.000	0.000
284	A	287	SER	0	-0.053	-0.057	27.920	-0.005	-0.005	0.000	0.000	0.000	0.000
285	A	288	ASP	-1	-0.794	-0.886	29.772	0.028	0.028	0.000	0.000	0.000	0.000
286	A	289	GLU	-1	-0.862	-0.915	31.342	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	290	PHE	0	-0.027	-0.024	26.357	-0.007	-0.007	0.000	0.000	0.000	0.000
288	A	291	PHE	0	0.020	0.012	25.397	-0.005	-0.005	0.000	0.000	0.000	0.000
289	A	292	GLY	0	0.045	0.023	29.463	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	293	LEU	0	-0.038	-0.008	32.545	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	294	VAL	0	0.016	0.013	29.334	-0.004	-0.004	0.000	0.000	0.000	0.000
292	A	295	ASN	0	-0.028	-0.002	27.671	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	296	SER	0	-0.053	-0.056	30.126	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	297	LYS	1	0.796	0.886	29.134	0.048	0.048	0.000	0.000	0.000	0.000
295	A	298	LYS	1	0.940	0.981	34.473	0.006	0.006	0.000	0.000	0.000	0.000
296	A	299	LEU	0	0.006	0.020	34.963	0.001	0.001	0.000	0.000	0.000	0.000
297	A	300	ASN	0	0.020	0.020	34.329	-0.007	-0.007	0.000	0.000	0.000	0.000
298	A	301	ILE	0	0.023	0.018	30.396	0.002	0.002	0.000	0.000	0.000	0.000
299	A	302	LYS	1	0.854	0.931	32.941	0.066	0.066	0.000	0.000	0.000	0.000
300	A	303	ILE	0	0.043	0.030	28.459	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	304	TYR	0	-0.101	-0.057	32.634	0.008	0.008	0.000	0.000	0.000	0.000
302	A	305	LYS	1	0.875	0.923	31.167	0.108	0.108	0.000	0.000	0.000	0.000
303	A	306	THR	0	-0.039	-0.023	24.813	0.001	0.001	0.000	0.000	0.000	0.000
304	A	307	TYR	0	-0.005	-0.020	25.999	0.008	0.008	0.000	0.000	0.000	0.000
305	A	308	PRO	0	0.008	0.020	22.139	-0.011	-0.011	0.000	0.000	0.000	0.000
306	A	309	LEU	0	0.009	0.001	17.542	0.014	0.014	0.000	0.000	0.000	0.000
307	A	310	ARG	1	0.980	0.980	21.235	0.300	0.300	0.000	0.000	0.000	0.000
308	A	311	ASP	-1	-0.852	-0.912	22.559	-0.156	-0.156	0.000	0.000	0.000	0.000
309	A	312	TYR	0	0.047	0.016	25.264	0.018	0.018	0.000	0.000	0.000	0.000
310	A	313	ARG	1	0.853	0.919	27.022	0.169	0.169	0.000	0.000	0.000	0.000
311	A	314	THR	0	-0.015	-0.024	29.681	0.016	0.016	0.000	0.000	0.000	0.000
312	A	315	ALA	0	-0.013	-0.003	29.043	0.011	0.011	0.000	0.000	0.000	0.000
313	A	316	ALA	0	-0.008	-0.001	30.948	0.011	0.011	0.000	0.000	0.000	0.000
314	A	317	ALA	0	0.040	0.019	32.483	0.009	0.009	0.000	0.000	0.000	0.000
315	A	318	ASP	-1	-0.760	-0.837	33.811	-0.100	-0.100	0.000	0.000	0.000	0.000
316	A	319	ILE	0	-0.035	0.005	32.613	0.008	0.008	0.000	0.000	0.000	0.000
317	A	320	GLU	-1	-0.749	-0.812	35.224	-0.080	-0.080	0.000	0.000	0.000	0.000
318	A	321	SER	0	-0.007	0.009	38.097	0.008	0.008	0.000	0.000	0.000	0.000
319	A	322	ARG	1	0.978	0.974	40.499	0.056	0.056	0.000	0.000	0.000	0.000
320	A	323	LYS	1	0.986	0.990	42.934	0.060	0.060	0.000	0.000	0.000	0.000
321	A	324	THR	0	-0.005	-0.008	36.490	0.003	0.003	0.000	0.000	0.000	0.000
322	A	325	VAL	0	-0.018	-0.013	38.869	0.004	0.004	0.000	0.000	0.000	0.000
323	A	326	GLY	0	0.038	0.014	35.762	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	327	LYS	1	0.717	0.864	28.757	0.086	0.086	0.000	0.000	0.000	0.000
325	A	328	LEU	0	0.000	0.008	29.915	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	329	VAL	0	0.017	0.004	23.955	0.004	0.004	0.000	0.000	0.000	0.000
327	A	330	LEU	0	-0.012	-0.001	22.782	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	331	GLU	-1	-0.759	-0.883	19.811	-0.251	-0.251	0.000	0.000	0.000	0.000
329	A	332	ILE	0	-0.019	0.000	14.929	-0.008	-0.008	0.000	0.000	0.000	0.000
330	A	333	PRO	0	-0.005	0.008	15.459	-0.022	-0.022	0.000	0.000	0.000	0.000
331	A	334	GLN	0	0.047	0.032	10.107	-0.326	-0.326	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:THR)