FMO DATABASE

FMODB ID: ZV37N

Calculation Name: 3W1E-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3W1E

Chain ID: A

ChEMBL ID:

UniProt ID: D9N551

Base Structure: X-ray

Registration Date: 2023-09-24

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	OptH
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	355
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5293419.227566
FMO2-HF: Nuclear repulsion	5152376.402596
FMO2-HF: Total energy	-141042.82497
FMO2-MP2: Total energy	-141453.312763

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:SER)

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

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.
-33.865	-24.657	10.314	-9.203	-10.319	-0.057

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.038 / q_NPA : -0.002

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	TYR	0	0.033	0.024	2.523	-5.218	-0.655	1.422	-2.756	-3.230	0.021
4	A	4	GLU	-1	-0.839	-0.888	6.467	-0.932	-0.932	0.000	0.000	0.000	0.000
5	A	5	VAL	0	0.010	0.013	10.046	0.233	0.233	0.000	0.000	0.000	0.000
6	A	6	THR	0	0.002	-0.008	12.715	-0.082	-0.082	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.046	0.047	16.504	0.030	0.030	0.000	0.000	0.000	0.000
8	A	8	VAL	0	-0.076	-0.054	19.006	-0.003	-0.003	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.048	0.036	22.778	0.012	0.012	0.000	0.000	0.000	0.000
10	A	10	THR	0	-0.040	-0.037	25.432	-0.003	-0.003	0.000	0.000	0.000	0.000
11	A	11	ILE	0	-0.002	0.012	29.203	-0.008	-0.008	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.028	-0.005	31.017	0.012	0.012	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.002	-0.015	33.511	0.005	0.005	0.000	0.000	0.000	0.000
14	A	14	SER	0	0.010	0.001	30.854	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.817	-0.901	29.332	-0.185	-0.185	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.863	-0.935	26.793	-0.295	-0.295	0.000	0.000	0.000	0.000
17	A	17	THR	0	0.025	0.007	25.736	-0.016	-0.016	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.046	-0.014	25.579	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.897	0.946	20.114	0.447	0.447	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.004	0.007	21.201	-0.030	-0.030	0.000	0.000	0.000	0.000
21	A	21	HIS	0	0.028	0.006	20.678	-0.011	-0.011	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.029	0.005	20.961	0.004	0.004	0.000	0.000	0.000	0.000
23	A	23	LEU	0	0.003	-0.014	16.404	-0.019	-0.019	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.925	-0.959	16.120	-0.373	-0.373	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.861	-0.935	16.717	-0.172	-0.172	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.011	-0.019	14.664	0.034	0.034	0.000	0.000	0.000	0.000
27	A	27	LEU	0	0.014	-0.014	11.165	-0.025	-0.025	0.000	0.000	0.000	0.000
28	A	28	PHE	0	0.029	0.023	11.787	0.009	0.009	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.869	0.939	12.701	0.233	0.233	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.012	0.007	7.876	0.193	0.193	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.006	-0.003	7.920	0.326	0.326	0.000	0.000	0.000	0.000
32	A	32	ASN	0	0.000	-0.003	9.381	0.246	0.246	0.000	0.000	0.000	0.000
33	A	33	PHE	0	-0.061	-0.026	8.402	0.228	0.228	0.000	0.000	0.000	0.000
34	A	34	SER	0	-0.029	-0.024	4.630	-0.035	0.085	-0.001	-0.012	-0.107	0.000
35	A	35	GLY	0	-0.002	0.003	6.214	0.362	0.362	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.067	-0.018	7.554	-0.183	-0.183	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.857	-0.927	9.211	-0.048	-0.048	0.000	0.000	0.000	0.000
38	A	38	ILE	0	0.023	-0.002	12.834	-0.127	-0.127	0.000	0.000	0.000	0.000
39	A	39	GLY	0	-0.024	-0.006	14.481	-0.037	-0.037	0.000	0.000	0.000	0.000
40	A	40	SER	0	-0.081	-0.050	13.372	-0.061	-0.061	0.000	0.000	0.000	0.000
41	A	41	ILE	0	0.039	0.020	13.542	-0.083	-0.083	0.000	0.000	0.000	0.000
42	A	42	SER	0	0.020	0.011	15.678	-0.038	-0.038	0.000	0.000	0.000	0.000
43	A	43	ASN	0	-0.015	-0.017	17.308	0.034	0.034	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.044	-0.017	12.021	-0.014	-0.014	0.000	0.000	0.000	0.000
45	A	45	MET	0	-0.020	0.011	16.674	-0.039	-0.039	0.000	0.000	0.000	0.000
46	A	46	PRO	0	0.039	0.015	19.107	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.031	-0.012	16.857	0.012	0.012	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.049	-0.022	15.230	-0.036	-0.036	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.945	-0.976	19.315	-0.295	-0.295	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.889	-0.895	22.402	-0.379	-0.379	0.000	0.000	0.000	0.000
51	A	51	SER	0	0.033	0.020	21.275	-0.067	-0.067	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.826	0.890	18.574	0.558	0.558	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.030	0.022	17.811	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.951	-0.982	13.462	-0.980	-0.980	0.000	0.000	0.000	0.000
55	A	55	TYR	0	-0.058	-0.049	13.235	0.124	0.124	0.000	0.000	0.000	0.000
56	A	56	GLN	0	-0.015	-0.015	11.434	-0.268	-0.268	0.000	0.000	0.000	0.000
57	A	57	PHE	0	-0.007	0.008	10.976	0.237	0.237	0.000	0.000	0.000	0.000
58	A	58	THR	0	-0.021	-0.021	11.720	-0.133	-0.133	0.000	0.000	0.000	0.000
59	A	59	ASN	0	-0.057	-0.035	13.735	0.024	0.024	0.000	0.000	0.000	0.000
60	A	60	HIS	0	0.079	0.045	11.279	-0.096	-0.096	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.753	-0.857	7.941	-0.640	-0.640	0.000	0.000	0.000	0.000
62	A	62	VAL	0	-0.024	-0.013	6.563	-1.073	-1.073	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.913	0.965	5.946	2.445	2.445	0.000	0.000	0.000	0.000
64	A	64	TYR	0	-0.018	-0.026	6.311	0.755	0.755	0.000	0.000	0.000	0.000
65	A	65	ILE	0	0.031	0.028	8.171	-0.426	-0.426	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.003	0.005	10.768	0.207	0.207	0.000	0.000	0.000	0.000
67	A	67	VAL	0	0.024	0.000	12.479	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.858	-0.902	15.409	-0.413	-0.413	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.077	-0.063	16.939	0.094	0.094	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.817	-0.902	19.709	-0.439	-0.439	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.862	0.927	22.272	0.296	0.296	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.911	0.964	25.750	0.161	0.161	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.908	0.937	26.259	0.179	0.179	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.944	0.960	29.305	0.087	0.087	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.033	0.020	32.026	0.005	0.005	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.964	0.996	27.328	0.102	0.102	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.023	0.026	23.585	0.004	0.004	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.944	-0.977	22.595	-0.161	-0.161	0.000	0.000	0.000	0.000
79	A	79	VAL	0	0.023	-0.002	17.683	-0.010	-0.010	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.885	0.958	15.238	0.374	0.374	0.000	0.000	0.000	0.000
81	A	81	ILE	0	0.008	0.005	12.146	-0.015	-0.015	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.810	0.871	8.715	0.986	0.986	0.000	0.000	0.000	0.000
83	A	83	VAL	0	0.007	-0.010	6.937	0.075	0.075	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.804	-0.878	2.090	-18.648	-17.801	3.696	-2.347	-2.196	-0.033
85	A	85	ILE	0	-0.004	-0.011	2.691	2.127	3.237	0.090	-0.406	-0.794	0.000
86	A	86	TYR	0	-0.122	-0.093	2.072	-13.374	-11.131	5.109	-3.646	-3.706	-0.045
87	A	87	PRO	0	0.010	0.014	3.884	0.355	0.571	-0.001	-0.029	-0.186	0.000
88	A	88	SER	0	0.011	-0.004	6.889	0.208	0.208	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.041	-0.018	10.332	0.175	0.175	0.000	0.000	0.000	0.000
90	A	90	THR	0	-0.045	-0.035	11.926	0.044	0.044	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.019	0.026	11.189	-0.049	-0.049	0.000	0.000	0.000	0.000
92	A	92	CYS	0	-0.038	-0.031	12.256	0.061	0.061	0.000	0.000	0.000	0.000
93	A	93	HIS	0	-0.016	0.011	8.914	-0.230	-0.230	0.000	0.000	0.000	0.000
94	A	94	THR	0	0.037	0.002	13.775	-0.054	-0.054	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-1.011	-0.997	17.151	0.218	0.218	0.000	0.000	0.000	0.000
96	A	96	GLN	0	-0.005	0.001	14.668	0.082	0.082	0.000	0.000	0.000	0.000
97	A	97	TYR	0	-0.048	-0.045	18.527	-0.034	-0.034	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.895	0.957	20.072	-0.172	-0.172	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.831	0.912	16.591	-0.542	-0.542	0.000	0.000	0.000	0.000
100	A	100	THR	0	0.074	0.021	21.312	-0.034	-0.034	0.000	0.000	0.000	0.000
101	A	101	ILE	0	-0.043	-0.021	22.267	0.035	0.035	0.000	0.000	0.000	0.000
102	A	102	LEU	0	0.048	0.034	25.235	-0.024	-0.024	0.000	0.000	0.000	0.000
103	A	103	VAL	0	-0.041	-0.023	27.524	0.011	0.011	0.000	0.000	0.000	0.000
104	A	104	GLY	0	0.032	-0.003	29.838	-0.012	-0.012	0.000	0.000	0.000	0.000
105	A	105	ASN	0	-0.051	-0.048	31.405	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.037	-0.010	33.625	0.003	0.003	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.824	-0.913	35.387	0.159	0.159	0.000	0.000	0.000	0.000
108	A	108	VAL	0	-0.014	-0.005	37.704	0.001	0.001	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.041	0.020	38.424	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	110	SER	0	-0.019	-0.006	40.133	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	111	PRO	0	0.068	0.025	43.616	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	112	GLN	0	0.027	0.013	46.006	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	113	GLN	0	0.012	-0.002	44.094	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	114	ALA	0	-0.002	0.005	46.208	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	115	VAL	0	0.010	0.016	48.161	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	116	MET	0	-0.016	0.003	51.866	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	117	GLY	0	0.035	0.020	51.329	0.003	0.003	0.000	0.000	0.000	0.000
118	A	118	GLN	0	-0.051	-0.030	51.524	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	119	ILE	0	0.005	0.013	45.977	0.001	0.001	0.000	0.000	0.000	0.000
120	A	120	TYR	0	-0.003	-0.022	46.076	0.004	0.004	0.000	0.000	0.000	0.000
121	A	121	GLN	0	0.041	0.023	44.092	0.005	0.005	0.000	0.000	0.000	0.000
122	A	122	VAL	0	0.026	0.013	42.052	0.004	0.004	0.000	0.000	0.000	0.000
123	A	123	GLY	0	0.011	0.013	39.287	0.003	0.003	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.835	-0.918	38.410	0.142	0.142	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.864	-0.901	39.163	0.116	0.116	0.000	0.000	0.000	0.000
126	A	126	PHE	0	-0.016	-0.009	34.886	0.001	0.001	0.000	0.000	0.000	0.000
127	A	127	SER	0	0.064	0.041	34.461	0.003	0.003	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.922	0.966	35.261	-0.119	-0.119	0.000	0.000	0.000	0.000
129	A	129	VAL	0	-0.043	-0.018	36.995	0.001	0.001	0.000	0.000	0.000	0.000
130	A	130	VAL	0	0.024	0.013	31.452	0.001	0.001	0.000	0.000	0.000	0.000
131	A	131	ASN	0	0.089	0.096	32.280	0.018	0.018	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.946	0.976	32.874	-0.117	-0.117	0.000	0.000	0.000	0.000
133	A	133	GLN	0	-0.055	-0.028	32.817	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	134	LEU	0	0.017	0.000	27.695	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.851	-0.912	29.797	0.190	0.190	0.000	0.000	0.000	0.000
136	A	136	GLN	0	-0.094	-0.055	31.571	-0.008	-0.008	0.000	0.000	0.000	0.000
137	A	137	THR	0	-0.092	-0.037	32.503	-0.010	-0.010	0.000	0.000	0.000	0.000
138	A	138	SER	0	-0.020	-0.003	27.289	0.003	0.003	0.000	0.000	0.000	0.000
139	A	139	ARG	1	0.895	0.925	25.351	-0.180	-0.180	0.000	0.000	0.000	0.000
140	A	140	SER	0	-0.035	-0.048	21.548	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	141	PHE	0	-0.056	-0.018	21.386	0.031	0.031	0.000	0.000	0.000	0.000
142	A	142	VAL	0	0.015	0.023	25.168	-0.024	-0.024	0.000	0.000	0.000	0.000
143	A	143	SER	0	-0.090	-0.101	26.852	0.022	0.022	0.000	0.000	0.000	0.000
144	A	144	VAL	0	0.021	0.008	27.818	-0.014	-0.014	0.000	0.000	0.000	0.000
145	A	145	GLY	0	-0.008	0.005	30.332	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	146	THR	0	-0.057	-0.038	31.819	0.010	0.010	0.000	0.000	0.000	0.000
147	A	147	THR	0	0.029	0.007	31.349	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	148	ASP	-1	-0.916	-0.943	33.539	0.161	0.161	0.000	0.000	0.000	0.000
149	A	149	TYR	0	-0.029	-0.030	25.506	0.009	0.009	0.000	0.000	0.000	0.000
150	A	150	SER	0	0.012	0.034	31.955	0.001	0.001	0.000	0.000	0.000	0.000
151	A	151	ILE	0	-0.006	-0.001	28.568	0.016	0.016	0.000	0.000	0.000	0.000
152	A	152	SER	0	-0.056	-0.026	30.237	0.004	0.004	0.000	0.000	0.000	0.000
153	A	153	SER	0	-0.042	-0.022	32.252	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	154	ASN	0	-0.053	-0.023	25.652	0.013	0.013	0.000	0.000	0.000	0.000
155	A	155	TYR	0	0.014	-0.006	26.358	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	156	PRO	0	0.054	0.031	20.909	-0.008	-0.008	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.078	0.040	22.630	0.013	0.013	0.000	0.000	0.000	0.000
158	A	158	ARG	1	0.945	0.973	24.243	-0.212	-0.212	0.000	0.000	0.000	0.000
159	A	159	THR	0	0.001	0.014	22.731	-0.018	-0.018	0.000	0.000	0.000	0.000
160	A	160	GLN	0	-0.002	-0.008	18.369	-0.038	-0.038	0.000	0.000	0.000	0.000
161	A	161	MET	0	-0.019	0.000	22.522	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	162	ILE	0	-0.004	0.003	25.627	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	163	ALA	0	0.020	0.003	22.236	-0.009	-0.009	0.000	0.000	0.000	0.000
164	A	164	GLN	0	-0.026	-0.017	20.955	-0.014	-0.014	0.000	0.000	0.000	0.000
165	A	165	ASP	-1	-0.925	-0.950	23.820	0.227	0.227	0.000	0.000	0.000	0.000
166	A	166	ASN	0	-0.109	-0.052	26.536	-0.027	-0.027	0.000	0.000	0.000	0.000
167	A	167	GLY	0	0.055	0.045	23.380	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	168	ALA	0	-0.067	-0.031	23.201	0.007	0.007	0.000	0.000	0.000	0.000
169	A	169	GLN	0	0.004	0.008	18.140	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	170	TYR	0	-0.008	-0.004	15.691	0.041	0.041	0.000	0.000	0.000	0.000
171	A	171	ILE	0	0.006	0.014	21.540	-0.035	-0.035	0.000	0.000	0.000	0.000
172	A	172	ILE	0	0.001	0.007	24.401	0.014	0.014	0.000	0.000	0.000	0.000
173	A	173	GLY	0	0.053	0.025	26.805	-0.017	-0.017	0.000	0.000	0.000	0.000
174	A	174	GLY	0	-0.001	-0.027	29.217	0.005	0.005	0.000	0.000	0.000	0.000
175	A	175	VAL	0	0.004	0.002	31.791	-0.007	-0.007	0.000	0.000	0.000	0.000
176	A	176	ILE	0	-0.006	-0.007	34.956	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	177	THR	0	0.001	-0.015	36.104	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	178	ASP	-1	-0.802	-0.882	38.974	0.098	0.098	0.000	0.000	0.000	0.000
179	A	179	LEU	0	0.005	0.017	42.085	0.001	0.001	0.000	0.000	0.000	0.000
180	A	180	THR	0	-0.078	-0.053	44.835	-0.007	-0.007	0.000	0.000	0.000	0.000
181	A	181	ALA	0	0.021	-0.010	47.512	0.001	0.001	0.000	0.000	0.000	0.000
182	A	182	THR	0	-0.024	0.006	50.250	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	183	VAL	0	-0.050	-0.025	52.898	0.001	0.001	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.930	-0.969	54.796	0.060	0.060	0.000	0.000	0.000	0.000
185	A	185	SER	0	0.008	-0.005	57.912	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	186	GLN	0	-0.066	-0.020	57.972	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.036	-0.033	61.528	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	188	LEU	0	-0.068	-0.040	63.982	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.010	-0.012	63.629	0.000	0.000	0.000	0.000	0.000	0.000
190	A	190	ASP	-1	-0.962	-0.994	60.540	0.054	0.054	0.000	0.000	0.000	0.000
191	A	191	ASP	-1	-0.765	-0.855	60.596	0.052	0.052	0.000	0.000	0.000	0.000
192	A	192	ILE	0	-0.046	-0.018	54.927	0.002	0.002	0.000	0.000	0.000	0.000
193	A	193	ILE	0	0.015	0.008	52.454	0.001	0.001	0.000	0.000	0.000	0.000
194	A	194	ASN	0	-0.008	0.002	49.760	0.002	0.002	0.000	0.000	0.000	0.000
195	A	195	ARG	1	0.783	0.877	46.708	-0.089	-0.089	0.000	0.000	0.000	0.000
196	A	196	GLN	0	0.037	0.017	43.298	0.005	0.005	0.000	0.000	0.000	0.000
197	A	197	PHE	0	0.057	0.032	37.439	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	198	ALA	0	-0.022	0.002	38.052	0.001	0.001	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.022	-0.021	33.319	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	200	GLU	-1	-0.925	-0.954	31.484	0.182	0.182	0.000	0.000	0.000	0.000
201	A	201	MET	0	-0.016	-0.010	26.437	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	202	LYS	1	0.939	0.966	25.217	-0.250	-0.250	0.000	0.000	0.000	0.000
203	A	203	VAL	0	0.039	0.031	21.220	-0.013	-0.013	0.000	0.000	0.000	0.000
204	A	204	PHE	0	-0.002	-0.007	20.837	0.022	0.022	0.000	0.000	0.000	0.000
205	A	205	ASP	-1	-0.817	-0.903	14.925	0.791	0.791	0.000	0.000	0.000	0.000
206	A	206	GLY	0	0.005	-0.011	18.305	-0.024	-0.024	0.000	0.000	0.000	0.000
207	A	207	LYS	1	0.955	0.970	14.139	-0.728	-0.728	0.000	0.000	0.000	0.000
208	A	208	THR	0	-0.022	-0.008	13.706	-0.046	-0.046	0.000	0.000	0.000	0.000
209	A	209	GLY	0	-0.010	-0.003	16.731	-0.046	-0.046	0.000	0.000	0.000	0.000
210	A	210	HIS	0	-0.019	-0.018	15.970	-0.075	-0.075	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.877	-0.920	18.853	0.369	0.369	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.083	-0.035	16.410	0.041	0.041	0.000	0.000	0.000	0.000
213	A	213	PHE	0	0.032	0.003	18.358	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.089	-0.061	21.270	-0.033	-0.033	0.000	0.000	0.000	0.000
215	A	215	LYS	1	0.896	0.944	25.009	-0.206	-0.206	0.000	0.000	0.000	0.000
216	A	216	ALA	0	-0.003	0.013	28.042	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	217	TYR	0	-0.067	-0.070	29.244	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	218	ARG	1	0.874	0.924	34.446	-0.120	-0.120	0.000	0.000	0.000	0.000
219	A	219	GLU	-1	-0.904	-0.943	38.072	0.114	0.114	0.000	0.000	0.000	0.000
220	A	220	VAL	0	-0.013	-0.013	40.923	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	221	ALA	0	-0.015	-0.004	44.663	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.978	0.995	47.170	-0.064	-0.064	0.000	0.000	0.000	0.000
223	A	223	TRP	0	0.027	0.007	48.052	0.004	0.004	0.000	0.000	0.000	0.000
224	A	224	PRO	0	-0.059	-0.025	50.975	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	225	PHE	0	-0.012	-0.018	50.962	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	226	ALA	0	0.062	0.042	56.032	0.000	0.000	0.000	0.000	0.000	0.000
227	A	227	LYS	1	1.010	0.982	56.622	-0.060	-0.060	0.000	0.000	0.000	0.000
228	A	228	THR	0	-0.034	-0.018	57.305	0.002	0.002	0.000	0.000	0.000	0.000
229	A	229	SER	0	-0.037	-0.008	57.120	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	230	GLN	0	0.022	0.019	54.591	0.004	0.004	0.000	0.000	0.000	0.000
231	A	231	VAL	0	-0.045	-0.032	50.326	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	232	ASP	-1	-0.828	-0.903	49.895	0.088	0.088	0.000	0.000	0.000	0.000
233	A	233	THR	0	-0.075	-0.092	45.355	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	234	ARG	1	0.948	0.989	45.268	-0.097	-0.097	0.000	0.000	0.000	0.000
235	A	235	SER	0	-0.083	-0.050	47.110	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	236	ALA	0	0.055	0.010	47.993	0.002	0.002	0.000	0.000	0.000	0.000
237	A	237	ARG	1	0.945	0.967	49.074	-0.065	-0.065	0.000	0.000	0.000	0.000
238	A	238	PHE	0	0.033	0.022	44.766	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	239	TRP	0	-0.019	-0.009	41.367	0.001	0.001	0.000	0.000	0.000	0.000
240	A	240	ALA	0	0.023	0.038	46.030	0.001	0.001	0.000	0.000	0.000	0.000
241	A	241	SER	0	-0.080	-0.047	48.655	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	242	THR	0	0.058	0.009	47.789	0.002	0.002	0.000	0.000	0.000	0.000
243	A	243	TYR	0	-0.033	-0.047	44.380	0.003	0.003	0.000	0.000	0.000	0.000
244	A	244	GLY	0	0.034	0.023	44.680	0.005	0.005	0.000	0.000	0.000	0.000
245	A	245	GLU	-1	-0.870	-0.959	43.265	0.097	0.097	0.000	0.000	0.000	0.000
246	A	246	MET	0	-0.099	-0.022	41.918	0.006	0.006	0.000	0.000	0.000	0.000
247	A	247	MET	0	0.035	0.012	40.023	0.004	0.004	0.000	0.000	0.000	0.000
248	A	248	LEU	0	0.009	0.005	38.553	0.009	0.009	0.000	0.000	0.000	0.000
249	A	249	ARG	1	0.857	0.902	37.718	-0.102	-0.102	0.000	0.000	0.000	0.000
250	A	250	VAL	0	0.006	0.021	34.892	0.006	0.006	0.000	0.000	0.000	0.000
251	A	251	SER	0	0.003	0.003	33.965	0.015	0.015	0.000	0.000	0.000	0.000
252	A	252	ARG	1	0.941	0.986	32.837	-0.107	-0.107	0.000	0.000	0.000	0.000
253	A	253	ASN	0	0.003	-0.004	31.794	0.006	0.006	0.000	0.000	0.000	0.000
254	A	254	ILE	0	0.019	0.029	28.912	0.010	0.010	0.000	0.000	0.000	0.000
255	A	255	MET	0	-0.041	-0.001	28.017	0.023	0.023	0.000	0.000	0.000	0.000
256	A	256	LEU	0	-0.002	-0.019	27.113	0.013	0.013	0.000	0.000	0.000	0.000
257	A	257	ASP	-1	-0.758	-0.853	26.032	0.221	0.221	0.000	0.000	0.000	0.000
258	A	258	LEU	0	-0.015	0.001	23.637	0.026	0.026	0.000	0.000	0.000	0.000
259	A	259	GLU	-1	-0.755	-0.862	22.193	0.300	0.300	0.000	0.000	0.000	0.000
260	A	260	SER	0	-0.025	-0.016	21.649	0.012	0.012	0.000	0.000	0.000	0.000
261	A	261	GLU	-1	-0.950	-0.958	19.097	0.441	0.441	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.068	-0.055	17.691	0.074	0.074	0.000	0.000	0.000	0.000
263	A	263	SER	0	-0.045	-0.017	17.626	0.052	0.052	0.000	0.000	0.000	0.000
264	A	265	LYS	1	0.936	0.989	12.853	-0.691	-0.691	0.000	0.000	0.000	0.000
265	A	266	ILE	0	0.044	0.028	10.297	-0.121	-0.121	0.000	0.000	0.000	0.000
266	A	267	THR	0	-0.060	-0.036	13.095	0.007	0.007	0.000	0.000	0.000	0.000
267	A	268	LEU	0	-0.044	-0.028	10.571	0.005	0.005	0.000	0.000	0.000	0.000
268	A	269	PRO	0	-0.017	-0.003	14.760	-0.017	-0.017	0.000	0.000	0.000	0.000
269	A	270	GLU	-1	-0.906	-0.956	16.414	0.516	0.516	0.000	0.000	0.000	0.000
270	A	271	VAL	0	-0.060	-0.023	18.007	-0.042	-0.042	0.000	0.000	0.000	0.000
271	A	272	VAL	0	0.056	0.024	20.664	0.012	0.012	0.000	0.000	0.000	0.000
272	A	273	ALA	0	-0.028	-0.019	23.424	-0.017	-0.017	0.000	0.000	0.000	0.000
273	A	274	VAL	0	0.035	0.015	23.880	0.002	0.002	0.000	0.000	0.000	0.000
274	A	275	PHE	0	-0.004	0.000	26.828	-0.010	-0.010	0.000	0.000	0.000	0.000
275	A	276	GLY	0	-0.017	-0.007	30.412	-0.005	-0.005	0.000	0.000	0.000	0.000
276	A	277	ASN	0	-0.022	-0.027	28.762	0.001	0.001	0.000	0.000	0.000	0.000
277	A	278	THR	0	-0.021	-0.011	28.407	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	279	VAL	0	0.013	0.016	22.378	0.002	0.002	0.000	0.000	0.000	0.000
279	A	280	THR	0	0.050	0.031	25.586	-0.009	-0.009	0.000	0.000	0.000	0.000
280	A	281	MET	0	-0.040	-0.014	21.565	0.027	0.027	0.000	0.000	0.000	0.000
281	A	282	ASP	-1	-0.824	-0.914	22.943	0.244	0.244	0.000	0.000	0.000	0.000
282	A	283	LEU	0	-0.040	-0.029	20.197	0.020	0.020	0.000	0.000	0.000	0.000
283	A	284	GLY	0	0.036	0.014	24.457	-0.015	-0.015	0.000	0.000	0.000	0.000
284	A	285	ARG	1	0.823	0.884	27.286	-0.131	-0.131	0.000	0.000	0.000	0.000
285	A	286	MET	0	-0.058	-0.021	29.336	-0.005	-0.005	0.000	0.000	0.000	0.000
286	A	287	HIS	0	0.033	0.012	23.760	-0.011	-0.011	0.000	0.000	0.000	0.000
287	A	288	GLY	0	-0.016	-0.007	24.428	0.017	0.017	0.000	0.000	0.000	0.000
288	A	289	VAL	0	-0.014	-0.003	23.902	-0.007	-0.007	0.000	0.000	0.000	0.000
289	A	290	LYS	1	0.890	0.913	26.125	-0.168	-0.168	0.000	0.000	0.000	0.000
290	A	291	GLU	-1	-0.922	-0.979	27.800	0.093	0.093	0.000	0.000	0.000	0.000
291	A	292	GLY	0	-0.021	0.013	29.070	-0.004	-0.004	0.000	0.000	0.000	0.000
292	A	293	ASP	-1	-0.830	-0.896	23.769	0.162	0.162	0.000	0.000	0.000	0.000
293	A	294	LYS	1	0.944	0.975	22.800	-0.068	-0.068	0.000	0.000	0.000	0.000
294	A	295	LEU	0	0.004	-0.005	18.786	0.019	0.019	0.000	0.000	0.000	0.000
295	A	296	GLN	0	-0.031	-0.012	14.733	-0.080	-0.080	0.000	0.000	0.000	0.000
296	A	297	LEU	0	-0.013	0.014	15.914	0.066	0.066	0.000	0.000	0.000	0.000
297	A	298	TRP	0	-0.017	-0.032	9.697	-0.017	-0.017	0.000	0.000	0.000	0.000
298	A	299	HIS	0	0.015	0.015	11.978	0.006	0.006	0.000	0.000	0.000	0.000
299	A	300	THR	0	-0.022	-0.005	8.004	0.088	0.088	0.000	0.000	0.000	0.000
300	A	301	ALA	0	-0.018	-0.011	9.270	-0.072	-0.072	0.000	0.000	0.000	0.000
301	A	302	SER	0	0.013	-0.003	9.423	-0.015	-0.015	0.000	0.000	0.000	0.000
302	A	303	PHE	0	-0.048	-0.031	6.616	0.016	0.016	0.000	0.000	0.000	0.000
303	A	304	ILE	0	0.007	0.023	10.848	0.040	0.040	0.000	0.000	0.000	0.000
304	A	305	ASP	-1	-0.782	-0.886	8.784	-0.785	-0.785	0.000	0.000	0.000	0.000
305	A	306	GLN	0	-0.002	-0.024	10.048	-0.023	-0.023	0.000	0.000	0.000	0.000
306	A	307	ASN	0	-0.071	-0.027	11.519	-0.031	-0.031	0.000	0.000	0.000	0.000
307	A	308	GLY	0	0.019	0.007	13.376	0.083	0.083	0.000	0.000	0.000	0.000
308	A	309	LEU	0	-0.077	-0.041	11.896	0.090	0.090	0.000	0.000	0.000	0.000
309	A	310	PRO	0	-0.018	-0.007	11.467	-0.093	-0.093	0.000	0.000	0.000	0.000
310	A	311	ARG	1	0.957	0.982	5.026	-0.185	-0.185	0.000	0.000	0.000	0.000
311	A	312	ASN	0	0.005	-0.003	6.473	-0.209	-0.209	0.000	0.000	0.000	0.000
312	A	313	LYS	1	0.814	0.894	5.313	0.187	0.187	0.000	0.000	0.000	0.000
313	A	314	VAL	0	0.011	0.023	4.380	0.050	0.159	-0.001	-0.007	-0.100	0.000
314	A	315	SER	0	-0.074	-0.054	6.846	-0.271	-0.271	0.000	0.000	0.000	0.000
315	A	316	GLN	0	0.038	0.017	10.288	0.064	0.064	0.000	0.000	0.000	0.000
316	A	317	SER	0	0.024	0.033	12.786	-0.087	-0.087	0.000	0.000	0.000	0.000
317	A	318	GLU	-1	-0.962	-0.992	16.165	-0.066	-0.066	0.000	0.000	0.000	0.000
318	A	319	ILE	0	-0.052	-0.034	19.190	0.000	0.000	0.000	0.000	0.000	0.000
319	A	320	THR	0	-0.035	-0.024	18.935	0.016	0.016	0.000	0.000	0.000	0.000
320	A	321	LEU	0	0.001	0.014	21.100	-0.009	-0.009	0.000	0.000	0.000	0.000
321	A	322	THR	0	-0.017	-0.016	23.319	0.001	0.001	0.000	0.000	0.000	0.000
322	A	323	VAL	0	-0.023	0.002	25.104	0.001	0.001	0.000	0.000	0.000	0.000
323	A	324	SER	0	-0.015	-0.007	27.261	-0.010	-0.010	0.000	0.000	0.000	0.000
324	A	325	ARG	1	0.904	0.945	30.351	-0.098	-0.098	0.000	0.000	0.000	0.000
325	A	326	ILE	0	0.007	0.034	28.786	0.011	0.011	0.000	0.000	0.000	0.000
326	A	327	TYR	0	-0.051	-0.022	30.612	-0.016	-0.016	0.000	0.000	0.000	0.000
327	A	328	GLU	-1	-0.861	-0.932	30.961	0.148	0.148	0.000	0.000	0.000	0.000
328	A	329	HIS	0	-0.007	-0.028	28.549	0.015	0.015	0.000	0.000	0.000	0.000
329	A	330	GLU	-1	-0.872	-0.906	26.893	0.188	0.188	0.000	0.000	0.000	0.000
330	A	331	ALA	0	0.001	-0.017	26.087	-0.017	-0.017	0.000	0.000	0.000	0.000
331	A	332	GLU	-1	-0.856	-0.912	26.842	0.130	0.130	0.000	0.000	0.000	0.000
332	A	333	LEU	0	0.003	-0.013	22.540	-0.006	-0.006	0.000	0.000	0.000	0.000
333	A	334	THR	0	-0.049	-0.020	26.666	-0.005	-0.005	0.000	0.000	0.000	0.000
334	A	335	ILE	0	0.016	-0.012	24.107	0.002	0.002	0.000	0.000	0.000	0.000
335	A	336	ASP	-1	-0.819	-0.895	24.790	0.060	0.060	0.000	0.000	0.000	0.000
336	A	337	GLN	0	-0.005	-0.003	23.310	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	338	PRO	0	0.079	0.035	26.295	0.003	0.003	0.000	0.000	0.000	0.000
338	A	339	ASN	0	-0.071	-0.043	28.627	0.006	0.006	0.000	0.000	0.000	0.000
339	A	340	LEU	0	-0.001	0.003	22.623	-0.003	-0.003	0.000	0.000	0.000	0.000
340	A	341	ALA	0	0.025	0.039	24.132	0.013	0.013	0.000	0.000	0.000	0.000
341	A	342	SER	0	-0.054	-0.031	24.959	0.013	0.013	0.000	0.000	0.000	0.000
342	A	343	SER	0	-0.073	-0.055	20.928	0.005	0.005	0.000	0.000	0.000	0.000
343	A	344	VAL	0	-0.014	-0.003	20.311	0.015	0.015	0.000	0.000	0.000	0.000
344	A	345	GLN	0	-0.052	-0.026	19.061	-0.003	-0.003	0.000	0.000	0.000	0.000
345	A	346	ILE	0	0.007	-0.004	19.564	0.022	0.022	0.000	0.000	0.000	0.000
346	A	347	GLY	0	-0.009	0.009	17.716	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	348	ASP	-1	-0.830	-0.902	15.096	0.357	0.357	0.000	0.000	0.000	0.000
348	A	349	VAL	0	0.009	-0.001	11.065	0.012	0.012	0.000	0.000	0.000	0.000
349	A	350	MET	0	-0.011	-0.010	14.507	-0.073	-0.073	0.000	0.000	0.000	0.000
350	A	351	ASN	0	0.043	0.021	12.969	0.018	0.018	0.000	0.000	0.000	0.000
351	A	352	LYS	1	0.938	0.978	15.411	-0.294	-0.294	0.000	0.000	0.000	0.000
352	A	353	ILE	0	-0.009	0.005	16.779	0.011	0.011	0.000	0.000	0.000	0.000
353	A	354	LEU	0	-0.042	-0.017	16.651	-0.008	-0.008	0.000	0.000	0.000	0.000
354	A	355	HIS	0	-0.080	-0.031	19.495	-0.025	-0.025	0.000	0.000	0.000	0.000
355	A	356	HIS	0	0.071	0.033	19.365	-0.034	-0.034	0.000	0.000	0.000	0.000

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