FMO DATABASE

FMODB ID: YZY22

Calculation Name: 3ZGX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3ZGX

Chain ID: A

ChEMBL ID:

UniProt ID: P35154

Base Structure: X-ray

Registration Date: 2023-06-21

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	358
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5307055.46869
FMO2-HF: Nuclear repulsion	5165460.608846
FMO2-HF: Total energy	-141594.859844
FMO2-MP2: Total energy	-142011.701515

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.
-13.079	-10.16	17.906	-8.511	-12.309	-0.042

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 : 0.005 / q_NPA : 0.013

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	LEU	0	-0.017	-0.005	3.876	-0.944	0.863	-0.013	-0.911	-0.882	0.003
4	A	4	LYS	1	0.765	0.900	6.144	1.409	1.409	0.000	0.000	0.000	0.000
5	A	5	ARG	1	0.779	0.853	8.529	0.825	0.825	0.000	0.000	0.000	0.000
6	A	6	LEU	0	0.006	0.011	10.509	-0.079	-0.079	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.811	-0.851	12.969	-0.443	-0.443	0.000	0.000	0.000	0.000
8	A	8	VAL	0	-0.008	-0.003	16.212	0.015	0.015	0.000	0.000	0.000	0.000
9	A	9	ILE	0	0.023	-0.004	18.720	0.011	0.011	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.033	0.019	21.967	0.012	0.012	0.000	0.000	0.000	0.000
11	A	11	PHE	0	-0.038	-0.017	19.583	0.011	0.011	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.821	0.899	22.373	0.115	0.115	0.000	0.000	0.000	0.000
13	A	13	SER	0	0.016	0.002	24.605	0.009	0.009	0.000	0.000	0.000	0.000
14	A	14	PHE	0	-0.011	0.002	21.149	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.059	0.047	24.855	0.002	0.002	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.823	-0.917	26.442	-0.146	-0.146	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.932	0.958	21.381	0.186	0.186	0.000	0.000	0.000	0.000
18	A	18	ILE	0	-0.002	0.014	19.648	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.055	-0.055	16.642	-0.029	-0.029	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.002	-0.002	15.252	0.033	0.033	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.866	-0.940	13.332	-0.858	-0.858	0.000	0.000	0.000	0.000
22	A	22	PHE	0	0.003	-0.015	10.587	0.027	0.027	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.062	0.038	10.969	-0.174	-0.174	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.922	0.970	6.018	1.940	1.940	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.081	0.036	8.614	0.167	0.167	0.000	0.000	0.000	0.000
26	A	26	VAL	0	0.034	0.038	10.315	-0.049	-0.049	0.000	0.000	0.000	0.000
27	A	27	THR	0	-0.078	-0.042	13.614	-0.097	-0.097	0.000	0.000	0.000	0.000
28	A	28	ALA	0	0.018	0.014	15.294	0.033	0.033	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.009	-0.005	17.835	-0.015	-0.015	0.000	0.000	0.000	0.000
30	A	30	VAL	0	0.030	0.016	20.639	0.026	0.026	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.066	0.029	24.462	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	32	PRO	0	-0.042	-0.015	27.202	0.005	0.005	0.000	0.000	0.000	0.000
33	A	33	ASN	0	0.046	0.016	29.660	0.006	0.006	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.097	0.051	30.032	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	35	SER	0	-0.145	-0.086	29.223	0.002	0.002	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.108	0.038	26.644	-0.010	-0.010	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.842	0.915	23.117	0.123	0.123	0.000	0.000	0.000	0.000
38	A	38	SER	0	0.028	0.006	21.438	-0.025	-0.025	0.000	0.000	0.000	0.000
39	A	39	ASN	0	-0.007	-0.004	20.946	0.009	0.009	0.000	0.000	0.000	0.000
40	A	40	ILE	0	0.029	0.018	16.167	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	41	THR	0	-0.008	-0.036	15.635	-0.041	-0.041	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.772	-0.854	15.658	-0.095	-0.095	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.048	0.055	15.891	0.022	0.022	0.000	0.000	0.000	0.000
44	A	44	ILE	0	0.000	-0.001	10.151	0.005	0.005	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.790	0.876	12.360	0.146	0.146	0.000	0.000	0.000	0.000
46	A	46	TRP	0	0.032	0.015	14.626	0.062	0.062	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.026	-0.011	11.173	0.051	0.051	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.054	-0.022	7.564	0.046	0.046	0.000	0.000	0.000	0.000
49	A	49	GLY	0	-0.023	-0.005	11.546	0.101	0.101	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.832	-0.887	14.702	0.141	0.141	0.000	0.000	0.000	0.000
51	A	51	GLN	0	-0.045	-0.033	16.502	-0.051	-0.051	0.000	0.000	0.000	0.000
52	A	52	SER	0	-0.090	-0.058	19.463	-0.015	-0.015	0.000	0.000	0.000	0.000
53	A	77	LEU	0	-0.027	-0.029	35.101	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	78	DAL	0	-0.036	-0.022	36.557	0.004	0.004	0.000	0.000	0.000	0.000
55	A	79	GLU	-1	-0.920	-0.959	32.026	-0.102	-0.102	0.000	0.000	0.000	0.000
56	A	80	VAL	0	-0.039	-0.012	34.108	0.004	0.004	0.000	0.000	0.000	0.000
57	A	81	THR	0	-0.014	-0.008	33.177	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	82	LEU	0	0.032	0.021	27.532	0.003	0.003	0.000	0.000	0.000	0.000
59	A	83	THR	0	-0.034	-0.026	30.238	0.002	0.002	0.000	0.000	0.000	0.000
60	A	84	LEU	0	-0.015	-0.016	25.331	0.010	0.010	0.000	0.000	0.000	0.000
61	A	85	ASP	-1	-0.842	-0.912	21.817	-0.078	-0.078	0.000	0.000	0.000	0.000
62	A	86	ASN	0	-0.021	-0.037	18.185	0.039	0.039	0.000	0.000	0.000	0.000
63	A	87	ASP	-1	-0.827	-0.903	15.638	-0.248	-0.248	0.000	0.000	0.000	0.000
64	A	88	ASP	-1	-0.879	-0.942	13.556	-0.214	-0.214	0.000	0.000	0.000	0.000
65	A	89	HIS	0	0.029	-0.001	6.813	-0.036	-0.036	0.000	0.000	0.000	0.000
66	A	90	PHE	0	-0.017	0.002	8.607	0.035	0.035	0.000	0.000	0.000	0.000
67	A	91	LEU	0	0.029	0.007	2.202	-0.799	-0.365	1.399	-0.613	-1.220	0.004
68	A	92	PRO	0	-0.030	-0.013	4.123	-0.078	0.781	0.001	-0.381	-0.477	-0.001
69	A	93	ILE	0	-0.004	-0.007	1.880	-9.515	-12.167	15.754	-6.937	-6.164	-0.043
70	A	94	ASP	-1	-0.901	-0.937	2.633	-2.961	-2.473	0.589	0.766	-1.842	-0.004
71	A	95	PHE	0	-0.005	0.002	3.933	-0.282	-0.125	0.011	-0.027	-0.141	0.000
72	A	96	HIS	0	-0.053	-0.036	6.486	0.026	0.026	0.000	0.000	0.000	0.000
73	A	97	GLH	0	0.002	-0.028	6.719	-0.383	-0.383	0.000	0.000	0.000	0.000
74	A	98	VAL	0	0.015	0.022	5.856	0.076	0.076	0.000	0.000	0.000	0.000
75	A	99	SER	0	-0.013	0.007	7.212	-0.296	-0.296	0.000	0.000	0.000	0.000
76	A	100	VAL	0	0.003	0.008	7.635	0.172	0.172	0.000	0.000	0.000	0.000
77	A	101	THR	0	-0.012	-0.017	10.261	-0.106	-0.106	0.000	0.000	0.000	0.000
78	A	102	ARG	1	0.874	0.941	13.803	0.073	0.073	0.000	0.000	0.000	0.000
79	A	103	ARG	1	0.840	0.902	16.545	0.067	0.067	0.000	0.000	0.000	0.000
80	A	104	VAL	0	-0.063	-0.026	20.345	0.030	0.030	0.000	0.000	0.000	0.000
81	A	105	TYR	0	0.009	-0.004	23.457	-0.017	-0.017	0.000	0.000	0.000	0.000
82	A	106	ARG	1	0.825	0.903	27.171	0.015	0.015	0.000	0.000	0.000	0.000
83	A	107	SER	0	0.020	-0.010	30.715	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	108	GLY	0	-0.086	-0.044	29.497	0.000	0.000	0.000	0.000	0.000	0.000
85	A	109	GLU	-1	-0.857	-0.899	26.791	0.005	0.005	0.000	0.000	0.000	0.000
86	A	110	SER	0	-0.004	-0.018	21.642	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	111	GLU	-1	-0.846	-0.883	20.407	-0.018	-0.018	0.000	0.000	0.000	0.000
88	A	112	PHE	0	0.069	0.014	14.734	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	113	LEU	0	-0.045	-0.012	15.406	0.026	0.026	0.000	0.000	0.000	0.000
90	A	114	ILE	0	0.065	0.047	10.744	-0.040	-0.040	0.000	0.000	0.000	0.000
91	A	115	ASN	0	-0.002	-0.012	11.001	-0.071	-0.071	0.000	0.000	0.000	0.000
92	A	116	ASN	0	0.028	0.016	13.414	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	117	GLN	0	-0.019	-0.005	16.136	0.021	0.021	0.000	0.000	0.000	0.000
94	A	118	PRO	0	0.008	0.006	16.909	0.021	0.021	0.000	0.000	0.000	0.000
95	A	119	CYS	0	-0.083	-0.027	15.477	0.027	0.027	0.000	0.000	0.000	0.000
96	A	120	ARG	1	0.851	0.896	18.043	-0.271	-0.271	0.000	0.000	0.000	0.000
97	A	121	LEU	0	0.067	0.011	16.387	0.038	0.038	0.000	0.000	0.000	0.000
98	A	122	LYS	1	0.919	0.956	15.456	-0.297	-0.297	0.000	0.000	0.000	0.000
99	A	123	ASP	-1	-0.769	-0.871	14.873	0.345	0.345	0.000	0.000	0.000	0.000
100	A	124	ILE	0	0.000	0.017	10.822	0.071	0.071	0.000	0.000	0.000	0.000
101	A	125	ILE	0	-0.053	-0.010	10.013	0.105	0.105	0.000	0.000	0.000	0.000
102	A	126	ASP	-1	-0.837	-0.928	9.726	1.265	1.265	0.000	0.000	0.000	0.000
103	A	127	LEU	0	0.045	0.021	4.919	0.040	0.040	0.000	0.000	0.000	0.000
104	A	128	PHE	0	-0.038	-0.014	4.790	0.638	0.765	-0.001	-0.003	-0.123	0.000
105	A	129	MET	0	-0.118	-0.070	7.990	-0.233	-0.233	0.000	0.000	0.000	0.000
106	A	130	ASP	-1	-0.879	-0.917	10.034	0.719	0.719	0.000	0.000	0.000	0.000
107	A	131	SER	0	-0.033	-0.044	5.322	0.265	0.265	0.000	0.000	0.000	0.000
108	A	132	GLY	0	-0.077	-0.028	6.844	-0.230	-0.230	0.000	0.000	0.000	0.000
109	A	133	LEU	0	-0.015	-0.008	3.122	-0.830	0.017	0.133	-0.187	-0.793	-0.001
110	A	134	GLY	0	0.021	0.010	6.365	0.177	0.177	0.000	0.000	0.000	0.000
111	A	135	LYS	1	0.678	0.809	9.752	-0.686	-0.686	0.000	0.000	0.000	0.000
112	A	136	GLU	-1	-0.812	-0.897	12.207	0.533	0.533	0.000	0.000	0.000	0.000
113	A	137	ALA	0	0.044	0.023	7.607	0.178	0.178	0.000	0.000	0.000	0.000
114	A	138	PHE	0	-0.017	-0.015	7.050	0.105	0.105	0.000	0.000	0.000	0.000
115	A	139	SER	0	-0.011	-0.003	9.270	0.015	0.015	0.000	0.000	0.000	0.000
116	A	140	ILE	0	0.027	0.013	11.926	-0.128	-0.128	0.000	0.000	0.000	0.000
117	A	141	ILE	0	-0.011	-0.006	14.716	0.045	0.045	0.000	0.000	0.000	0.000
118	A	142	SER	0	0.044	0.002	18.062	-0.031	-0.031	0.000	0.000	0.000	0.000
119	A	143	GLN	0	-0.027	-0.026	21.322	0.025	0.025	0.000	0.000	0.000	0.000
120	A	144	GLY	0	0.041	0.031	24.615	0.010	0.010	0.000	0.000	0.000	0.000
121	A	145	LYS	1	0.905	0.944	17.258	-0.082	-0.082	0.000	0.000	0.000	0.000
122	A	146	VAL	0	-0.033	-0.018	22.799	0.017	0.017	0.000	0.000	0.000	0.000
123	A	147	GLU	-1	-0.830	-0.894	24.836	0.009	0.009	0.000	0.000	0.000	0.000
124	A	148	GLU	-1	-0.913	-0.939	23.559	0.071	0.071	0.000	0.000	0.000	0.000
125	A	149	ILE	0	-0.010	0.009	23.906	0.008	0.008	0.000	0.000	0.000	0.000
126	A	150	LEU	0	-0.039	-0.022	26.233	0.003	0.003	0.000	0.000	0.000	0.000
127	A	151	SER	0	-0.091	-0.054	29.404	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	152	SER	0	0.000	0.002	28.232	0.001	0.001	0.000	0.000	0.000	0.000
129	A	153	LYS	1	0.848	0.915	30.898	-0.093	-0.093	0.000	0.000	0.000	0.000
130	A	154	ALA	0	0.005	-0.018	31.948	0.006	0.006	0.000	0.000	0.000	0.000
131	A	155	GLU	-1	-0.899	-0.942	31.750	0.121	0.121	0.000	0.000	0.000	0.000
132	A	156	ASP	-1	-0.778	-0.876	29.049	0.108	0.108	0.000	0.000	0.000	0.000
133	A	157	ARG	1	0.859	0.933	26.608	-0.075	-0.075	0.000	0.000	0.000	0.000
134	A	158	ARG	1	0.803	0.874	26.267	-0.141	-0.141	0.000	0.000	0.000	0.000
135	A	159	SER	0	-0.016	-0.019	24.156	0.019	0.019	0.000	0.000	0.000	0.000
136	A	160	ILE	0	0.004	0.002	18.785	0.026	0.026	0.000	0.000	0.000	0.000
137	A	161	PHE	0	0.021	0.004	21.126	0.026	0.026	0.000	0.000	0.000	0.000
138	A	162	GLU	-1	-0.767	-0.859	22.927	0.208	0.208	0.000	0.000	0.000	0.000
139	A	163	GLU	-1	-0.872	-0.922	16.656	0.525	0.525	0.000	0.000	0.000	0.000
140	A	164	ALA	0	0.056	0.039	18.020	0.043	0.043	0.000	0.000	0.000	0.000
141	A	165	ALA	0	0.020	0.024	18.664	0.035	0.035	0.000	0.000	0.000	0.000
142	A	166	GLY	0	-0.046	-0.016	19.077	0.007	0.007	0.000	0.000	0.000	0.000
143	A	167	VAL	0	-0.004	-0.007	19.696	0.000	0.000	0.000	0.000	0.000	0.000
144	A	168	LEU	0	0.010	0.007	20.881	-0.013	-0.013	0.000	0.000	0.000	0.000
145	A	169	LYS	1	0.963	0.982	16.565	-0.542	-0.542	0.000	0.000	0.000	0.000
146	A	170	TYR	0	0.029	-0.003	22.162	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	171	LYS	1	0.896	0.937	25.094	-0.202	-0.202	0.000	0.000	0.000	0.000
148	A	172	THR	0	-0.062	-0.031	24.201	-0.011	-0.011	0.000	0.000	0.000	0.000
149	A	173	ARG	1	0.898	0.939	23.243	-0.283	-0.283	0.000	0.000	0.000	0.000
150	A	174	LYS	1	0.894	0.953	27.470	-0.160	-0.160	0.000	0.000	0.000	0.000
151	A	175	LYS	1	0.839	0.929	30.212	-0.150	-0.150	0.000	0.000	0.000	0.000
152	A	176	LYS	1	0.916	0.948	29.439	-0.171	-0.171	0.000	0.000	0.000	0.000
153	A	177	ALA	0	0.041	0.025	31.628	-0.009	-0.009	0.000	0.000	0.000	0.000
154	A	178	GLU	-1	-0.754	-0.880	33.325	0.128	0.128	0.000	0.000	0.000	0.000
155	A	179	ASN	0	-0.064	-0.039	35.404	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	180	LYS	1	0.812	0.892	35.240	-0.128	-0.128	0.000	0.000	0.000	0.000
157	A	181	LEU	0	0.046	0.030	36.981	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	182	PHE	0	0.004	0.005	39.396	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	183	GLU	-1	-0.822	-0.891	38.069	0.110	0.110	0.000	0.000	0.000	0.000
160	A	184	THR	0	-0.040	-0.026	40.431	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	185	GLN	0	0.031	0.016	43.158	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	186	ASP	-1	-0.847	-0.914	45.337	0.067	0.067	0.000	0.000	0.000	0.000
163	A	187	ASN	0	-0.081	-0.057	44.804	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	188	LEU	0	0.040	0.022	46.270	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	189	ASN	0	-0.036	-0.015	49.144	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	190	ARG	1	0.909	0.935	49.000	-0.068	-0.068	0.000	0.000	0.000	0.000
167	A	191	VAL	0	-0.021	-0.003	51.425	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	192	GLU	-1	-0.852	-0.909	53.212	0.057	0.057	0.000	0.000	0.000	0.000
169	A	193	ASP	-1	-0.948	-0.971	55.456	0.053	0.053	0.000	0.000	0.000	0.000
170	A	194	ILE	0	-0.004	-0.016	55.325	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	195	LEU	0	-0.019	-0.005	57.255	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	196	HIS	0	-0.012	-0.009	59.004	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	197	GLU	-1	-0.993	-0.990	61.083	0.043	0.043	0.000	0.000	0.000	0.000
174	A	198	LEU	0	-0.119	-0.056	60.107	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	199	GLU	-1	-0.858	-0.895	63.864	0.040	0.040	0.000	0.000	0.000	0.000
176	A	200	GLY	0	-0.102	-0.050	65.938	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	994	PHE	0	0.050	0.001	68.891	0.000	0.000	0.000	0.000	0.000	0.000
178	A	995	GLU	-1	-0.799	-0.893	66.759	0.037	0.037	0.000	0.000	0.000	0.000
179	A	996	ARG	1	0.891	0.931	63.663	-0.037	-0.037	0.000	0.000	0.000	0.000
180	A	997	VAL	0	-0.033	-0.008	63.354	0.001	0.001	0.000	0.000	0.000	0.000
181	A	998	ASN	0	0.009	-0.008	63.630	0.001	0.001	0.000	0.000	0.000	0.000
182	A	999	GLU	-1	-0.830	-0.892	61.717	0.042	0.042	0.000	0.000	0.000	0.000
183	A	1000	ARG	1	0.939	0.982	57.014	-0.047	-0.047	0.000	0.000	0.000	0.000
184	A	1001	TYR	0	0.000	-0.014	58.881	0.003	0.003	0.000	0.000	0.000	0.000
185	A	1002	LYS	1	0.814	0.889	59.304	-0.040	-0.040	0.000	0.000	0.000	0.000
186	A	1003	PHE	0	-0.006	0.002	52.018	0.001	0.001	0.000	0.000	0.000	0.000
187	A	1004	LEU	0	-0.035	-0.018	54.253	0.002	0.002	0.000	0.000	0.000	0.000
188	A	1005	SER	0	-0.049	-0.047	54.429	0.002	0.002	0.000	0.000	0.000	0.000
189	A	1006	GLU	-1	-0.882	-0.941	53.227	0.058	0.058	0.000	0.000	0.000	0.000
190	A	1007	GLN	0	-0.076	-0.058	48.548	0.000	0.000	0.000	0.000	0.000	0.000
191	A	1008	LYS	1	0.816	0.898	49.668	-0.055	-0.055	0.000	0.000	0.000	0.000
192	A	1009	GLU	-1	-0.870	-0.906	50.037	0.058	0.058	0.000	0.000	0.000	0.000
193	A	1010	ASP	-1	-0.828	-0.890	47.178	0.078	0.078	0.000	0.000	0.000	0.000
194	A	1011	LEU	0	-0.016	-0.005	44.056	0.004	0.004	0.000	0.000	0.000	0.000
195	A	1012	THR	0	-0.081	-0.067	45.345	0.003	0.003	0.000	0.000	0.000	0.000
196	A	1013	GLU	-1	-0.925	-0.947	45.513	0.076	0.076	0.000	0.000	0.000	0.000
197	A	1014	ALA	0	0.017	0.017	41.926	0.004	0.004	0.000	0.000	0.000	0.000
198	A	1015	LYS	1	0.863	0.936	41.236	-0.077	-0.077	0.000	0.000	0.000	0.000
199	A	1016	ASN	0	-0.011	-0.026	41.516	0.005	0.005	0.000	0.000	0.000	0.000
200	A	1017	THR	0	0.003	-0.012	40.444	0.004	0.004	0.000	0.000	0.000	0.000
201	A	1018	LEU	0	-0.023	-0.006	35.855	0.007	0.007	0.000	0.000	0.000	0.000
202	A	1019	PHE	0	-0.035	-0.028	36.763	0.007	0.007	0.000	0.000	0.000	0.000
203	A	1020	GLN	0	-0.015	0.012	37.927	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	1021	VAL	0	0.046	0.018	32.967	0.005	0.005	0.000	0.000	0.000	0.000
205	A	1022	ILE	0	-0.062	-0.034	33.432	0.011	0.011	0.000	0.000	0.000	0.000
206	A	1023	GLU	-1	-0.893	-0.938	33.909	0.107	0.107	0.000	0.000	0.000	0.000
207	A	1024	GLU	-1	-0.891	-0.940	33.690	0.126	0.126	0.000	0.000	0.000	0.000
208	A	1025	MET	0	-0.044	-0.031	27.244	0.010	0.010	0.000	0.000	0.000	0.000
209	A	1026	ASP	-1	-0.776	-0.861	29.768	0.165	0.165	0.000	0.000	0.000	0.000
210	A	1027	GLU	-1	-0.828	-0.885	31.672	0.131	0.131	0.000	0.000	0.000	0.000
211	A	1028	GLU	-1	-0.871	-0.938	27.183	0.178	0.178	0.000	0.000	0.000	0.000
212	A	1029	MET	0	-0.070	-0.019	26.657	0.016	0.016	0.000	0.000	0.000	0.000
213	A	1030	THR	0	-0.045	-0.051	27.402	0.006	0.006	0.000	0.000	0.000	0.000
214	A	1031	LYS	1	0.802	0.895	28.765	-0.152	-0.152	0.000	0.000	0.000	0.000
215	A	1032	ARG	1	0.807	0.876	22.800	-0.224	-0.224	0.000	0.000	0.000	0.000
216	A	1033	PHE	0	-0.004	-0.009	24.434	0.014	0.014	0.000	0.000	0.000	0.000
217	A	1034	ASN	0	0.004	-0.011	25.854	0.007	0.007	0.000	0.000	0.000	0.000
218	A	1035	ASP	-1	-0.762	-0.843	24.915	0.184	0.184	0.000	0.000	0.000	0.000
219	A	1036	THR	0	-0.015	-0.013	20.588	0.001	0.001	0.000	0.000	0.000	0.000
220	A	1037	PHE	0	-0.022	-0.010	23.427	-0.005	-0.005	0.000	0.000	0.000	0.000
221	A	1038	VAL	0	-0.013	-0.004	26.090	-0.015	-0.015	0.000	0.000	0.000	0.000
222	A	1039	GLN	0	0.007	0.015	21.228	0.005	0.005	0.000	0.000	0.000	0.000
223	A	1040	ILE	0	0.028	0.013	21.332	-0.012	-0.012	0.000	0.000	0.000	0.000
224	A	1041	ARG	1	0.886	0.930	23.689	-0.124	-0.124	0.000	0.000	0.000	0.000
225	A	1042	SER	0	-0.050	-0.025	25.674	-0.017	-0.017	0.000	0.000	0.000	0.000
226	A	1043	HIS	0	0.014	-0.007	21.004	-0.029	-0.029	0.000	0.000	0.000	0.000
227	A	1044	PHE	0	-0.013	0.008	24.058	-0.015	-0.015	0.000	0.000	0.000	0.000
228	A	1045	ASP	-1	-0.727	-0.847	25.743	0.044	0.044	0.000	0.000	0.000	0.000
229	A	1046	GLN	0	-0.024	-0.005	24.300	-0.020	-0.020	0.000	0.000	0.000	0.000
230	A	1047	VAL	0	-0.003	0.007	21.542	-0.013	-0.013	0.000	0.000	0.000	0.000
231	A	1048	PHE	0	0.014	0.005	24.696	-0.016	-0.016	0.000	0.000	0.000	0.000
232	A	1049	ARG	1	0.729	0.824	27.881	-0.061	-0.061	0.000	0.000	0.000	0.000
233	A	1050	SER	0	-0.034	-0.010	24.905	-0.008	-0.008	0.000	0.000	0.000	0.000
234	A	1051	LEU	0	0.004	0.015	23.118	-0.012	-0.012	0.000	0.000	0.000	0.000
235	A	1052	PHE	0	-0.015	-0.015	27.221	-0.009	-0.009	0.000	0.000	0.000	0.000
236	A	1053	GLY	0	-0.045	-0.004	30.585	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	1054	GLY	0	0.012	-0.017	32.322	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	1055	GLY	0	0.000	0.004	33.276	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	1056	ARG	1	0.864	0.925	33.680	-0.053	-0.053	0.000	0.000	0.000	0.000
240	A	1057	ALA	0	-0.018	0.004	30.214	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	1058	GLU	-1	-0.837	-0.898	31.585	0.083	0.083	0.000	0.000	0.000	0.000
242	A	1059	LEU	0	-0.006	0.003	26.482	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	1060	ARG	1	0.821	0.876	31.112	-0.073	-0.073	0.000	0.000	0.000	0.000
244	A	1061	LEU	0	0.037	0.018	31.290	0.005	0.005	0.000	0.000	0.000	0.000
245	A	1062	THR	0	-0.085	-0.072	34.528	-0.005	-0.005	0.000	0.000	0.000	0.000
246	A	1063	ASP	-1	-0.773	-0.890	36.672	0.086	0.086	0.000	0.000	0.000	0.000
247	A	1064	PRO	0	-0.066	-0.039	36.433	0.006	0.006	0.000	0.000	0.000	0.000
248	A	1065	ASN	0	-0.044	-0.019	36.269	0.007	0.007	0.000	0.000	0.000	0.000
249	A	1066	ASP	-1	-0.792	-0.898	36.899	0.099	0.099	0.000	0.000	0.000	0.000
250	A	1067	LEU	0	-0.015	0.007	30.028	0.006	0.006	0.000	0.000	0.000	0.000
251	A	1068	LEU	0	-0.017	-0.018	31.093	0.010	0.010	0.000	0.000	0.000	0.000
252	A	1069	HIS	0	-0.097	-0.071	31.471	0.014	0.014	0.000	0.000	0.000	0.000
253	A	1070	SER	0	0.052	0.066	33.239	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	1071	GLY	0	0.027	0.012	32.517	0.008	0.008	0.000	0.000	0.000	0.000
255	A	1072	VAL	0	-0.016	-0.010	28.433	0.001	0.001	0.000	0.000	0.000	0.000
256	A	1073	GLU	-1	-0.810	-0.860	31.718	0.071	0.071	0.000	0.000	0.000	0.000
257	A	1074	ILE	0	0.011	0.000	27.894	0.005	0.005	0.000	0.000	0.000	0.000
258	A	1075	ILE	0	-0.043	-0.010	32.106	-0.008	-0.008	0.000	0.000	0.000	0.000
259	A	1076	ALA	0	0.039	0.001	32.551	0.004	0.004	0.000	0.000	0.000	0.000
260	A	1077	GLN	0	-0.059	-0.024	34.638	0.000	0.000	0.000	0.000	0.000	0.000
261	A	1078	PRO	0	0.052	0.029	34.450	0.002	0.002	0.000	0.000	0.000	0.000
262	A	1079	PRO	0	0.006	0.004	34.829	0.002	0.002	0.000	0.000	0.000	0.000
263	A	1080	GLY	0	0.022	0.015	37.786	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	1081	LYS	1	0.827	0.934	39.449	-0.021	-0.021	0.000	0.000	0.000	0.000
265	A	1082	LYS	1	1.000	0.990	40.423	-0.022	-0.022	0.000	0.000	0.000	0.000
266	A	1083	LEU	0	-0.009	-0.002	36.833	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	1084	GLN	0	-0.044	-0.030	38.824	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	1085	ASN	0	0.056	0.024	37.243	0.005	0.005	0.000	0.000	0.000	0.000
269	A	1086	LEU	0	0.072	0.033	31.785	-0.006	-0.006	0.000	0.000	0.000	0.000
270	A	1087	ASN	0	-0.066	-0.047	33.197	-0.005	-0.005	0.000	0.000	0.000	0.000
271	A	1088	LEU	0	0.111	0.059	36.905	0.001	0.001	0.000	0.000	0.000	0.000
272	A	1089	LEU	0	-0.069	-0.020	34.572	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	1090	SER	0	-0.003	-0.007	36.267	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	1091	GLY	0	0.057	0.032	35.217	0.001	0.001	0.000	0.000	0.000	0.000
275	A	1092	GLY	0	0.060	0.040	32.302	0.000	0.000	0.000	0.000	0.000	0.000
276	A	1093	GLU	-1	-0.878	-0.960	30.973	0.002	0.002	0.000	0.000	0.000	0.000
277	A	1094	ARG	1	0.804	0.881	30.396	0.001	0.001	0.000	0.000	0.000	0.000
278	A	1095	ALA	0	0.047	0.030	27.866	0.008	0.008	0.000	0.000	0.000	0.000
279	A	1096	LEU	0	0.032	0.011	25.825	0.004	0.004	0.000	0.000	0.000	0.000
280	A	1097	THR	0	-0.066	-0.044	26.531	0.010	0.010	0.000	0.000	0.000	0.000
281	A	1098	ALA	0	0.049	0.028	24.682	0.013	0.013	0.000	0.000	0.000	0.000
282	A	1099	ILE	0	0.002	0.011	21.637	0.015	0.015	0.000	0.000	0.000	0.000
283	A	1100	ALA	0	0.006	-0.004	21.701	0.010	0.010	0.000	0.000	0.000	0.000
284	A	1101	LEU	0	-0.006	-0.001	22.615	0.016	0.016	0.000	0.000	0.000	0.000
285	A	1102	LEU	0	0.011	0.019	18.769	0.029	0.029	0.000	0.000	0.000	0.000
286	A	1103	PHE	0	0.036	0.011	16.214	0.035	0.035	0.000	0.000	0.000	0.000
287	A	1104	SER	0	-0.080	-0.055	18.265	0.028	0.028	0.000	0.000	0.000	0.000
288	A	1105	ILE	0	0.021	-0.009	17.447	0.024	0.024	0.000	0.000	0.000	0.000
289	A	1106	LEU	0	-0.009	0.004	12.047	0.048	0.048	0.000	0.000	0.000	0.000
290	A	1107	LYS	1	0.849	0.926	14.493	-0.094	-0.094	0.000	0.000	0.000	0.000
291	A	1108	VAL	0	-0.048	-0.021	16.220	0.024	0.024	0.000	0.000	0.000	0.000
292	A	1109	ARG	1	0.823	0.912	13.277	-0.541	-0.541	0.000	0.000	0.000	0.000
293	A	1110	PRO	0	0.001	0.020	10.189	-0.033	-0.033	0.000	0.000	0.000	0.000
294	A	1111	VAL	0	0.010	0.008	8.352	0.201	0.201	0.000	0.000	0.000	0.000
295	A	1112	PRO	0	0.026	0.012	3.694	-1.037	-0.364	0.034	-0.167	-0.539	0.000
296	A	1113	PHE	0	0.001	0.000	4.166	-1.122	-0.943	-0.001	-0.051	-0.128	0.000
297	A	1114	CYS	0	0.003	0.006	7.437	0.367	0.367	0.000	0.000	0.000	0.000
298	A	1115	VAL	0	0.007	0.014	11.249	-0.119	-0.119	0.000	0.000	0.000	0.000
299	A	1116	LEU	0	-0.023	-0.018	13.809	0.092	0.092	0.000	0.000	0.000	0.000
300	A	1117	ASP	-1	-0.797	-0.874	17.627	-0.168	-0.168	0.000	0.000	0.000	0.000
301	A	1118	GLU	-1	-0.765	-0.874	20.413	-0.090	-0.090	0.000	0.000	0.000	0.000
302	A	1119	VAL	0	0.010	0.024	20.850	0.019	0.019	0.000	0.000	0.000	0.000
303	A	1120	GLU	-1	-0.784	-0.891	22.730	-0.119	-0.119	0.000	0.000	0.000	0.000
304	A	1121	ALA	0	-0.030	-0.014	25.652	0.005	0.005	0.000	0.000	0.000	0.000
305	A	1122	ALA	0	-0.008	0.005	28.537	0.003	0.003	0.000	0.000	0.000	0.000
306	A	1123	LEU	0	-0.009	0.009	26.077	0.008	0.008	0.000	0.000	0.000	0.000
307	A	1124	ASP	-1	-0.806	-0.903	30.484	-0.035	-0.035	0.000	0.000	0.000	0.000
308	A	1125	GLU	-1	-0.834	-0.917	30.793	-0.085	-0.085	0.000	0.000	0.000	0.000
309	A	1126	ALA	0	0.011	0.003	29.954	-0.005	-0.005	0.000	0.000	0.000	0.000
310	A	1127	ASN	0	-0.024	-0.022	28.881	0.003	0.003	0.000	0.000	0.000	0.000
311	A	1128	VAL	0	-0.009	-0.003	26.205	0.000	0.000	0.000	0.000	0.000	0.000
312	A	1129	PHE	0	-0.002	0.009	25.237	-0.008	-0.008	0.000	0.000	0.000	0.000
313	A	1130	ARG	1	0.894	0.953	24.937	0.015	0.015	0.000	0.000	0.000	0.000
314	A	1131	PHE	0	0.000	-0.005	20.192	0.008	0.008	0.000	0.000	0.000	0.000
315	A	1132	ALA	0	0.015	0.013	21.017	-0.007	-0.007	0.000	0.000	0.000	0.000
316	A	1133	GLN	0	-0.038	-0.054	20.415	-0.004	-0.004	0.000	0.000	0.000	0.000
317	A	1134	TYR	0	-0.033	-0.037	19.639	0.006	0.006	0.000	0.000	0.000	0.000
318	A	1135	LEU	0	-0.010	-0.011	15.819	0.007	0.007	0.000	0.000	0.000	0.000
319	A	1136	LYS	1	0.796	0.923	15.882	0.232	0.232	0.000	0.000	0.000	0.000
320	A	1137	LYS	1	0.715	0.859	17.406	0.116	0.116	0.000	0.000	0.000	0.000
321	A	1138	TYR	0	-0.021	0.021	13.387	0.032	0.032	0.000	0.000	0.000	0.000
322	A	1139	SER	0	-0.042	-0.050	11.599	-0.081	-0.081	0.000	0.000	0.000	0.000
323	A	1140	SER	0	-0.075	-0.027	9.819	-0.136	-0.136	0.000	0.000	0.000	0.000
324	A	1141	ASP	-1	-0.809	-0.909	8.816	0.120	0.120	0.000	0.000	0.000	0.000
325	A	1142	THR	0	-0.044	-0.029	6.977	0.274	0.274	0.000	0.000	0.000	0.000
326	A	1143	GLN	0	-0.041	-0.026	6.517	-0.738	-0.738	0.000	0.000	0.000	0.000
327	A	1144	PHE	0	-0.019	0.004	8.218	0.151	0.151	0.000	0.000	0.000	0.000
328	A	1145	ILE	0	0.003	0.003	10.874	-0.010	-0.010	0.000	0.000	0.000	0.000
329	A	1146	VAL	0	0.009	0.005	14.108	0.076	0.076	0.000	0.000	0.000	0.000
330	A	1147	ILE	0	-0.025	-0.008	17.785	-0.014	-0.014	0.000	0.000	0.000	0.000
331	A	1148	THR	0	-0.017	-0.028	20.418	0.035	0.035	0.000	0.000	0.000	0.000
332	A	1149	HIS	0	-0.015	-0.007	24.170	-0.018	-0.018	0.000	0.000	0.000	0.000
333	A	1150	ARG	1	0.828	0.897	26.370	0.080	0.080	0.000	0.000	0.000	0.000
334	A	1151	LYS	1	0.856	0.917	26.180	0.087	0.087	0.000	0.000	0.000	0.000
335	A	1152	GLY	0	0.016	0.009	27.121	-0.008	-0.008	0.000	0.000	0.000	0.000
336	A	1153	THR	0	-0.006	-0.048	21.095	0.003	0.003	0.000	0.000	0.000	0.000
337	A	1154	MET	0	-0.060	-0.025	22.515	-0.017	-0.017	0.000	0.000	0.000	0.000
338	A	1155	GLU	-1	-0.879	-0.930	24.002	-0.132	-0.132	0.000	0.000	0.000	0.000
339	A	1156	GLU	-1	-0.742	-0.856	21.701	-0.143	-0.143	0.000	0.000	0.000	0.000
340	A	1157	ALA	0	-0.030	0.000	19.332	-0.022	-0.022	0.000	0.000	0.000	0.000
341	A	1158	ASP	-1	-0.892	-0.945	16.434	-0.395	-0.395	0.000	0.000	0.000	0.000
342	A	1159	VAL	0	0.014	0.011	16.995	0.015	0.015	0.000	0.000	0.000	0.000
343	A	1160	LEU	0	-0.011	0.000	18.519	-0.015	-0.015	0.000	0.000	0.000	0.000
344	A	1161	TYR	0	0.045	0.017	17.121	-0.028	-0.028	0.000	0.000	0.000	0.000
345	A	1162	GLY	0	-0.004	0.011	21.577	0.013	0.013	0.000	0.000	0.000	0.000
346	A	1163	VAL	0	-0.022	-0.016	22.217	-0.007	-0.007	0.000	0.000	0.000	0.000
347	A	1164	THR	0	0.004	-0.016	25.356	0.020	0.020	0.000	0.000	0.000	0.000
348	A	1165	MET	0	0.007	0.022	28.620	-0.003	-0.003	0.000	0.000	0.000	0.000
349	A	1166	GLN	0	-0.084	-0.037	30.559	0.013	0.013	0.000	0.000	0.000	0.000
350	A	1167	GLU	-1	-0.858	-0.916	31.995	-0.119	-0.119	0.000	0.000	0.000	0.000
351	A	1168	SER	0	-0.041	-0.012	33.611	0.006	0.006	0.000	0.000	0.000	0.000
352	A	1169	GLY	0	0.001	0.005	33.002	0.005	0.005	0.000	0.000	0.000	0.000
353	A	1170	VAL	0	0.039	0.012	28.583	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	1171	SER	0	-0.053	-0.029	25.440	0.004	0.004	0.000	0.000	0.000	0.000
355	A	1172	LYS	1	0.799	0.886	25.654	0.128	0.128	0.000	0.000	0.000	0.000
356	A	1173	VAL	0	-0.004	-0.021	20.687	0.002	0.002	0.000	0.000	0.000	0.000
357	A	1174	ILE	0	0.020	0.024	21.743	-0.012	-0.012	0.000	0.000	0.000	0.000
358	A	1175	SER	0	-0.007	0.009	20.996	0.019	0.019	0.000	0.000	0.000	0.000

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