FMO DATABASE

FMODB ID: 4J2NN

Calculation Name: 1WP5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1WP5

Chain ID: A

ChEMBL ID:

UniProt ID:

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	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	323
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5015133.431552
FMO2-HF: Nuclear repulsion	4887291.689754
FMO2-HF: Total energy	-127841.741798
FMO2-MP2: Total energy	-128216.926842

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.
-8.374	-6	21.164	-7.157	-16.382	0.002

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 : 0.022 / 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	ALA	0	0.001	0.008	3.865	-1.753	-0.661	-0.014	-0.531	-0.547	0.002
4	A	4	SER	0	-0.008	0.000	4.665	-0.234	-0.167	-0.001	-0.004	-0.061	0.000
5	A	5	GLU	-1	-0.948	-0.965	6.563	0.675	0.675	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.834	-0.886	7.784	-0.610	-0.610	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.044	-0.024	8.777	0.143	0.143	0.000	0.000	0.000	0.000
8	A	8	ILE	0	0.024	0.009	11.520	-0.087	-0.087	0.000	0.000	0.000	0.000
9	A	9	VAL	0	0.004	0.011	9.956	0.110	0.110	0.000	0.000	0.000	0.000
10	A	10	THR	0	-0.041	-0.031	13.188	-0.063	-0.063	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.021	0.006	15.049	0.064	0.064	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.069	-0.047	17.555	-0.036	-0.036	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.850	0.911	20.568	-0.073	-0.073	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.927	-0.964	22.610	0.128	0.128	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.032	-0.028	19.409	0.018	0.018	0.000	0.000	0.000	0.000
16	A	16	TYR	0	-0.067	-0.019	18.724	0.051	0.051	0.000	0.000	0.000	0.000
17	A	17	VAL	0	0.014	0.000	14.223	-0.038	-0.038	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.759	0.879	13.948	-0.195	-0.195	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.884	0.951	8.692	-1.565	-1.565	0.000	0.000	0.000	0.000
20	A	20	THR	0	-0.002	-0.011	12.654	0.029	0.029	0.000	0.000	0.000	0.000
21	A	21	SER	0	0.088	0.051	13.857	-0.075	-0.075	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.087	0.038	14.262	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.978	0.990	16.756	-0.143	-0.143	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.057	-0.040	18.074	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	25	TYR	0	0.076	0.045	18.955	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.016	-0.013	20.605	-0.010	-0.010	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.056	-0.025	22.670	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.003	0.006	24.279	0.004	0.004	0.000	0.000	0.000	0.000
29	A	29	ASN	0	-0.020	-0.007	25.767	0.000	0.000	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.057	0.023	23.555	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	31	GLN	0	-0.054	-0.022	24.581	0.000	0.000	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.850	-0.920	26.370	0.090	0.090	0.000	0.000	0.000	0.000
33	A	33	PHE	0	0.006	0.001	19.386	0.017	0.017	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.034	-0.012	23.159	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	35	MET	0	-0.048	-0.017	23.462	0.014	0.014	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.927	0.963	25.806	-0.173	-0.173	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.842	-0.923	28.866	0.077	0.077	0.000	0.000	0.000	0.000
38	A	38	THR	0	-0.012	-0.006	31.349	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.754	-0.851	24.748	0.130	0.130	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.927	0.949	25.769	-0.041	-0.041	0.000	0.000	0.000	0.000
41	A	41	LEU	0	0.026	0.005	20.986	0.015	0.015	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.073	-0.038	19.346	-0.019	-0.019	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.023	-0.014	16.286	-0.035	-0.035	0.000	0.000	0.000	0.000
44	A	44	MET	0	-0.004	-0.006	17.472	0.040	0.040	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.023	0.001	13.712	-0.027	-0.027	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.753	-0.860	13.057	-0.150	-0.150	0.000	0.000	0.000	0.000
47	A	47	MET	0	-0.053	-0.015	8.644	0.006	0.006	0.000	0.000	0.000	0.000
48	A	48	ASN	0	0.052	0.017	5.717	-0.418	-0.418	0.000	0.000	0.000	0.000
49	A	49	THR	0	0.021	-0.023	3.989	-0.602	-0.432	0.000	-0.035	-0.135	0.000
50	A	50	LYS	1	0.767	0.868	1.866	0.668	1.119	7.207	-4.533	-3.125	0.007
51	A	51	ASP	-1	-0.840	-0.900	2.820	0.547	-1.568	0.030	2.447	-0.362	-0.001
52	A	52	VAL	0	-0.035	-0.031	3.699	-0.652	-0.326	0.002	-0.043	-0.286	0.000
53	A	53	LEU	0	0.018	0.024	6.427	0.100	0.100	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.054	-0.019	8.260	0.110	0.110	0.000	0.000	0.000	0.000
55	A	55	LEU	0	0.000	-0.002	10.813	0.017	0.017	0.000	0.000	0.000	0.000
56	A	56	PHE	0	0.010	-0.002	13.791	0.006	0.006	0.000	0.000	0.000	0.000
57	A	57	THR	0	-0.005	-0.038	16.637	0.008	0.008	0.000	0.000	0.000	0.000
58	A	58	ASN	0	0.068	0.039	19.388	-0.010	-0.010	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.807	0.909	21.184	-0.132	-0.132	0.000	0.000	0.000	0.000
60	A	60	GLY	0	-0.009	-0.016	20.429	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	61	ASN	0	-0.070	-0.043	15.821	-0.032	-0.032	0.000	0.000	0.000	0.000
62	A	62	TYR	0	-0.050	-0.043	9.605	0.013	0.013	0.000	0.000	0.000	0.000
63	A	63	LEU	0	0.009	0.011	10.944	0.026	0.026	0.000	0.000	0.000	0.000
64	A	64	TYR	0	0.007	0.007	2.614	-0.744	-0.009	0.552	-0.248	-1.040	0.002
65	A	65	CYS	0	0.039	0.003	6.608	0.290	0.290	0.000	0.000	0.000	0.000
66	A	66	PRO	0	0.014	0.014	2.318	-1.821	-2.109	4.426	-0.859	-3.279	-0.002
67	A	67	VAL	0	0.064	0.036	4.466	0.759	0.987	0.000	-0.059	-0.168	0.000
68	A	68	HIS	0	-0.031	-0.032	2.266	-3.887	-4.253	8.123	-2.504	-5.254	0.003
69	A	69	GLU	-1	-0.858	-0.896	5.161	4.361	4.624	0.000	-0.037	-0.226	0.000
70	A	70	LEU	0	-0.077	-0.022	7.623	-0.562	-0.562	0.000	0.000	0.000	0.000
71	A	71	PRO	0	0.003	0.002	10.135	0.114	0.114	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.901	-0.958	12.237	0.458	0.458	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.040	-0.018	13.808	-0.049	-0.049	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.861	0.894	17.279	-0.268	-0.268	0.000	0.000	0.000	0.000
75	A	75	TRP	0	0.065	0.026	18.335	0.014	0.014	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.832	0.893	20.865	-0.103	-0.103	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.799	-0.835	21.581	0.237	0.237	0.000	0.000	0.000	0.000
78	A	78	LEU	0	0.007	-0.006	21.432	0.007	0.007	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.016	0.021	18.533	0.030	0.030	0.000	0.000	0.000	0.000
80	A	80	GLN	0	0.049	0.016	16.723	0.009	0.009	0.000	0.000	0.000	0.000
81	A	81	HIS	0	0.022	0.012	18.225	0.028	0.028	0.000	0.000	0.000	0.000
82	A	82	ILE	0	0.059	0.024	13.048	0.049	0.049	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.038	-0.008	15.510	0.065	0.065	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.082	-0.050	17.292	-0.027	-0.027	0.000	0.000	0.000	0.000
85	A	85	ILE	0	-0.056	-0.020	11.129	0.064	0.064	0.000	0.000	0.000	0.000
86	A	86	ILE	0	-0.006	-0.009	8.782	0.090	0.090	0.000	0.000	0.000	0.000
87	A	87	PRO	0	-0.061	-0.007	13.121	-0.076	-0.076	0.000	0.000	0.000	0.000
88	A	88	ILE	0	0.019	-0.003	16.216	-0.015	-0.015	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.901	-0.943	18.426	0.171	0.171	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.920	0.931	22.056	-0.184	-0.184	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.839	-0.901	24.626	0.117	0.117	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.790	-0.866	19.011	0.133	0.133	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.878	-0.931	22.252	0.086	0.086	0.000	0.000	0.000	0.000
94	A	94	ILE	0	0.011	-0.002	16.678	-0.012	-0.012	0.000	0.000	0.000	0.000
95	A	95	ILE	0	0.015	0.000	19.746	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.857	0.925	18.267	0.076	0.076	0.000	0.000	0.000	0.000
97	A	97	ALA	0	0.024	0.021	15.231	0.019	0.019	0.000	0.000	0.000	0.000
98	A	98	ILE	0	-0.035	-0.021	13.962	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	99	PRO	0	0.001	0.010	11.676	-0.024	-0.024	0.000	0.000	0.000	0.000
100	A	100	ILE	0	-0.008	-0.018	9.080	0.034	0.034	0.000	0.000	0.000	0.000
101	A	101	ASN	0	0.032	0.013	8.842	-0.172	-0.172	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.818	-0.911	9.796	-1.064	-1.064	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.034	-0.037	6.317	0.141	0.141	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.896	-0.953	11.129	-0.650	-0.650	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.019	0.017	14.315	0.091	0.091	0.000	0.000	0.000	0.000
106	A	106	ASN	0	-0.029	-0.012	16.526	0.011	0.011	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.053	0.019	18.677	0.011	0.011	0.000	0.000	0.000	0.000
108	A	108	TYR	0	-0.081	-0.038	18.440	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	109	PHE	0	0.041	0.020	13.031	0.003	0.003	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.021	-0.013	18.775	0.011	0.011	0.000	0.000	0.000	0.000
111	A	111	PHE	0	0.006	0.001	17.230	0.010	0.010	0.000	0.000	0.000	0.000
112	A	112	VAL	0	0.035	0.009	23.023	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	113	THR	0	-0.049	-0.052	25.628	0.004	0.004	0.000	0.000	0.000	0.000
114	A	114	ARG	1	1.016	1.031	27.841	-0.021	-0.021	0.000	0.000	0.000	0.000
115	A	115	ASN	0	-0.020	-0.021	30.750	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	116	GLY	0	0.008	0.007	31.579	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	117	MET	0	-0.020	0.010	28.343	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	118	VAL	0	0.029	0.022	27.286	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.787	0.891	19.702	0.116	0.116	0.000	0.000	0.000	0.000
120	A	120	LYS	1	0.945	0.991	22.395	0.144	0.144	0.000	0.000	0.000	0.000
121	A	121	THR	0	0.002	0.037	18.353	0.011	0.011	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.780	-0.888	17.816	-0.297	-0.297	0.000	0.000	0.000	0.000
123	A	123	LEU	0	0.038	0.027	11.894	0.011	0.011	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.945	0.964	12.530	0.312	0.312	0.000	0.000	0.000	0.000
125	A	125	HIS	0	-0.157	-0.091	12.080	-0.062	-0.062	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.011	-0.036	11.185	0.071	0.071	0.000	0.000	0.000	0.000
127	A	127	LYS	1	0.864	0.950	6.754	0.995	0.995	0.000	0.000	0.000	0.000
128	A	128	ALA	0	-0.012	0.008	5.829	0.162	0.162	0.000	0.000	0.000	0.000
129	A	129	GLN	0	0.007	0.003	5.575	-0.151	-0.151	0.000	0.000	0.000	0.000
130	A	130	ARG	1	0.910	0.943	5.124	-0.650	-0.609	-0.001	0.000	-0.040	0.000
131	A	131	TYR	0	-0.007	-0.044	2.469	-2.150	-0.380	0.840	-0.751	-1.859	-0.009
132	A	132	SER	0	0.012	0.009	6.976	0.066	0.066	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.913	0.955	9.508	-0.342	-0.342	0.000	0.000	0.000	0.000
134	A	134	PRO	0	0.066	0.046	11.100	-0.027	-0.027	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.071	-0.018	8.843	-0.013	-0.013	0.000	0.000	0.000	0.000
136	A	136	THR	0	0.030	0.007	13.289	-0.010	-0.010	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.001	0.002	15.604	-0.033	-0.033	0.000	0.000	0.000	0.000
138	A	138	ILE	0	-0.023	-0.005	16.840	-0.026	-0.026	0.000	0.000	0.000	0.000
139	A	139	ASN	0	-0.055	-0.012	20.577	0.016	0.016	0.000	0.000	0.000	0.000
140	A	140	LEU	0	0.037	0.023	23.299	-0.010	-0.010	0.000	0.000	0.000	0.000
141	A	141	LYS	1	0.835	0.900	25.834	0.030	0.030	0.000	0.000	0.000	0.000
142	A	142	ASN	0	-0.038	-0.026	29.424	0.000	0.000	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.834	-0.917	30.167	0.025	0.025	0.000	0.000	0.000	0.000
144	A	144	ASP	-1	-0.815	-0.882	28.233	-0.009	-0.009	0.000	0.000	0.000	0.000
145	A	145	GLN	0	0.019	0.007	25.958	0.012	0.012	0.000	0.000	0.000	0.000
146	A	146	VAL	0	-0.068	-0.028	21.625	-0.012	-0.012	0.000	0.000	0.000	0.000
147	A	147	VAL	0	-0.002	-0.010	24.634	0.011	0.011	0.000	0.000	0.000	0.000
148	A	148	ASP	-1	-0.773	-0.862	23.972	-0.041	-0.041	0.000	0.000	0.000	0.000
149	A	149	VAL	0	-0.025	-0.020	18.021	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	150	HIS	0	-0.017	-0.013	20.978	-0.009	-0.009	0.000	0.000	0.000	0.000
151	A	151	LEU	0	0.023	0.017	15.807	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	152	THR	0	-0.054	-0.047	19.189	0.008	0.008	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.750	-0.891	21.211	-0.217	-0.217	0.000	0.000	0.000	0.000
154	A	154	GLY	0	-0.084	-0.053	23.366	0.002	0.002	0.000	0.000	0.000	0.000
155	A	155	MET	0	-0.105	-0.047	25.672	0.015	0.015	0.000	0.000	0.000	0.000
156	A	156	ASN	0	0.001	0.016	27.295	0.017	0.017	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.807	-0.886	30.145	-0.079	-0.079	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.017	-0.001	27.813	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.025	-0.004	31.116	0.006	0.006	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.034	-0.006	30.662	0.001	0.001	0.000	0.000	0.000	0.000
161	A	161	VAL	0	0.047	0.019	33.800	0.002	0.002	0.000	0.000	0.000	0.000
162	A	162	THR	0	-0.071	-0.063	34.786	0.002	0.002	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.042	0.022	37.147	0.003	0.003	0.000	0.000	0.000	0.000
164	A	164	ASN	0	-0.030	-0.031	38.469	0.004	0.004	0.000	0.000	0.000	0.000
165	A	165	GLY	0	0.012	0.024	40.558	0.000	0.000	0.000	0.000	0.000	0.000
166	A	166	TYR	0	-0.070	-0.035	40.524	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	167	ALA	0	0.039	0.025	38.315	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	LEU	0	-0.064	-0.034	36.592	0.001	0.001	0.000	0.000	0.000	0.000
169	A	169	TRP	0	-0.032	-0.008	35.053	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	PHE	0	-0.020	-0.003	31.430	0.003	0.003	0.000	0.000	0.000	0.000
171	A	171	ASP	-1	-0.733	-0.842	33.113	-0.094	-0.094	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.760	-0.873	25.858	-0.145	-0.145	0.000	0.000	0.000	0.000
173	A	173	SER	0	-0.026	-0.008	28.953	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	174	GLU	-1	-0.759	-0.883	30.474	-0.072	-0.072	0.000	0.000	0.000	0.000
175	A	175	VAL	0	-0.049	-0.013	26.755	0.008	0.008	0.000	0.000	0.000	0.000
176	A	176	SER	0	-0.035	-0.029	27.626	-0.009	-0.009	0.000	0.000	0.000	0.000
177	A	177	ILE	0	0.021	0.016	22.525	0.003	0.003	0.000	0.000	0.000	0.000
178	A	178	VAL	0	-0.065	-0.028	22.987	0.012	0.012	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.031	0.005	20.353	-0.018	-0.018	0.000	0.000	0.000	0.000
180	A	180	VAL	0	0.050	0.031	14.928	0.017	0.017	0.000	0.000	0.000	0.000
181	A	181	ARG	1	0.985	1.005	17.419	0.092	0.092	0.000	0.000	0.000	0.000
182	A	182	ALA	0	-0.003	-0.012	20.219	0.006	0.006	0.000	0.000	0.000	0.000
183	A	183	ALA	0	0.051	0.015	23.248	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	GLY	0	0.000	0.015	26.044	0.000	0.000	0.000	0.000	0.000	0.000
185	A	185	VAL	0	-0.055	-0.023	27.056	0.006	0.006	0.000	0.000	0.000	0.000
186	A	186	LYS	1	0.917	0.961	30.560	0.032	0.032	0.000	0.000	0.000	0.000
187	A	187	GLY	0	0.060	0.028	32.271	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	188	MET	0	0.025	0.020	33.068	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	189	ASN	0	-0.060	-0.034	36.207	0.001	0.001	0.000	0.000	0.000	0.000
190	A	190	LEU	0	0.027	0.023	35.138	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	191	LYS	1	0.950	0.970	39.660	0.014	0.014	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.896	-0.958	41.329	0.005	0.005	0.000	0.000	0.000	0.000
193	A	193	GLY	0	0.011	0.007	40.638	0.001	0.001	0.000	0.000	0.000	0.000
194	A	194	ASP	-1	-0.818	-0.884	39.410	-0.006	-0.006	0.000	0.000	0.000	0.000
195	A	195	TYR	0	-0.062	-0.042	33.852	0.002	0.002	0.000	0.000	0.000	0.000
196	A	196	ILE	0	-0.036	-0.023	31.145	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	197	VAL	0	-0.026	-0.008	32.236	0.005	0.005	0.000	0.000	0.000	0.000
198	A	198	SER	0	-0.011	-0.027	28.713	0.001	0.001	0.000	0.000	0.000	0.000
199	A	199	GLY	0	-0.029	-0.034	28.828	0.000	0.000	0.000	0.000	0.000	0.000
200	A	200	GLN	0	-0.008	0.010	27.802	-0.009	-0.009	0.000	0.000	0.000	0.000
201	A	201	LEU	0	0.010	-0.006	24.722	0.000	0.000	0.000	0.000	0.000	0.000
202	A	202	ILE	0	-0.046	-0.016	29.052	0.006	0.006	0.000	0.000	0.000	0.000
203	A	203	THR	0	-0.023	-0.023	28.178	-0.008	-0.008	0.000	0.000	0.000	0.000
204	A	204	SER	0	0.004	-0.020	31.533	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	205	LYS	1	0.893	0.928	34.969	0.079	0.079	0.000	0.000	0.000	0.000
206	A	206	ASP	-1	-0.857	-0.902	37.075	-0.070	-0.070	0.000	0.000	0.000	0.000
207	A	207	GLU	-1	-0.807	-0.883	32.100	-0.080	-0.080	0.000	0.000	0.000	0.000
208	A	208	SER	0	-0.105	-0.057	36.713	0.004	0.004	0.000	0.000	0.000	0.000
209	A	209	ILE	0	-0.013	-0.007	36.452	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	210	VAL	0	0.028	0.014	36.488	0.004	0.004	0.000	0.000	0.000	0.000
211	A	211	VAL	0	-0.025	-0.018	36.459	0.000	0.000	0.000	0.000	0.000	0.000
212	A	212	ALA	0	0.052	0.028	38.003	0.001	0.001	0.000	0.000	0.000	0.000
213	A	213	THR	0	-0.014	-0.021	39.120	0.000	0.000	0.000	0.000	0.000	0.000
214	A	214	GLN	0	0.103	0.031	40.432	0.000	0.000	0.000	0.000	0.000	0.000
215	A	215	ARG	1	0.753	0.872	41.347	-0.009	-0.009	0.000	0.000	0.000	0.000
216	A	216	GLY	0	0.071	0.037	42.503	0.001	0.001	0.000	0.000	0.000	0.000
217	A	217	ALA	0	-0.050	-0.004	43.558	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	218	VAL	0	0.029	0.013	40.529	0.000	0.000	0.000	0.000	0.000	0.000
219	A	219	LYS	1	0.772	0.865	41.793	0.015	0.015	0.000	0.000	0.000	0.000
220	A	220	LYS	1	0.838	0.920	40.732	0.027	0.027	0.000	0.000	0.000	0.000
221	A	221	MET	0	-0.061	-0.018	41.123	0.001	0.001	0.000	0.000	0.000	0.000
222	A	222	LYS	1	1.008	1.000	41.396	0.030	0.030	0.000	0.000	0.000	0.000
223	A	223	LEU	0	0.094	0.052	37.653	0.002	0.002	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.000	-0.015	41.072	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	225	GLU	-1	-0.977	-0.972	44.151	-0.029	-0.029	0.000	0.000	0.000	0.000
226	A	226	PHE	0	-0.067	-0.040	41.343	0.003	0.003	0.000	0.000	0.000	0.000
227	A	227	GLU	-1	-0.939	-0.959	43.350	-0.045	-0.045	0.000	0.000	0.000	0.000
228	A	228	LYS	1	0.769	0.871	36.267	0.084	0.084	0.000	0.000	0.000	0.000
229	A	229	ALA	0	-0.013	-0.028	39.335	0.002	0.002	0.000	0.000	0.000	0.000
230	A	230	THR	0	0.011	0.014	37.702	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	231	ARG	1	0.848	0.922	32.615	0.077	0.077	0.000	0.000	0.000	0.000
232	A	232	ALA	0	-0.077	-0.043	36.102	0.002	0.002	0.000	0.000	0.000	0.000
233	A	233	LYS	1	0.830	0.905	37.457	0.055	0.055	0.000	0.000	0.000	0.000
234	A	234	ARG	1	0.925	0.937	39.594	0.030	0.030	0.000	0.000	0.000	0.000
235	A	235	GLY	0	0.050	0.051	41.062	0.002	0.002	0.000	0.000	0.000	0.000
236	A	236	VAL	0	-0.035	-0.020	41.856	0.002	0.002	0.000	0.000	0.000	0.000
237	A	237	VAL	0	0.003	0.008	43.029	0.000	0.000	0.000	0.000	0.000	0.000
238	A	238	ILE	0	0.014	-0.002	39.928	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	239	LEU	0	0.041	0.034	42.954	0.001	0.001	0.000	0.000	0.000	0.000
240	A	240	ARG	1	0.918	0.958	46.338	0.004	0.004	0.000	0.000	0.000	0.000
241	A	241	GLU	-1	-0.776	-0.848	47.937	0.002	0.002	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.038	-0.016	50.083	0.000	0.000	0.000	0.000	0.000	0.000
243	A	243	LYS	1	0.954	0.972	51.873	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	244	ALA	0	0.008	-0.005	53.504	0.001	0.001	0.000	0.000	0.000	0.000
245	A	245	ASN	0	-0.019	-0.001	48.375	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	246	PRO	0	0.014	0.023	47.499	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	247	HIS	0	0.066	0.048	44.875	0.002	0.002	0.000	0.000	0.000	0.000
248	A	248	ARG	1	0.764	0.852	41.026	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.018	-0.006	36.678	0.001	0.001	0.000	0.000	0.000	0.000
250	A	250	SER	0	0.017	-0.008	36.667	0.000	0.000	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.034	0.002	33.772	0.003	0.003	0.000	0.000	0.000	0.000
252	A	252	PHE	0	-0.043	-0.042	32.764	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	253	VAL	0	-0.025	0.010	30.528	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	254	VAL	0	0.016	0.022	31.508	0.003	0.003	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.008	0.005	32.209	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	256	GLN	0	0.043	0.014	33.789	-0.005	-0.005	0.000	0.000	0.000	0.000
257	A	257	ASP	-1	-0.783	-0.904	36.320	-0.031	-0.031	0.000	0.000	0.000	0.000
258	A	258	SER	0	0.023	0.012	34.468	0.003	0.003	0.000	0.000	0.000	0.000
259	A	259	ASP	-1	-0.784	-0.869	32.531	-0.049	-0.049	0.000	0.000	0.000	0.000
260	A	260	THR	0	-0.022	-0.024	33.670	0.001	0.001	0.000	0.000	0.000	0.000
261	A	261	ILE	0	-0.013	-0.004	33.669	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	262	TYR	0	0.032	0.011	32.617	0.004	0.004	0.000	0.000	0.000	0.000
263	A	263	LEU	0	-0.016	-0.013	34.328	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	264	GLN	0	0.042	0.013	31.452	0.000	0.000	0.000	0.000	0.000	0.000
265	A	265	THR	0	-0.011	-0.033	35.754	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	266	GLU	-1	-0.814	-0.886	37.062	0.042	0.042	0.000	0.000	0.000	0.000
267	A	267	LYS	1	0.770	0.868	38.467	-0.034	-0.034	0.000	0.000	0.000	0.000
268	A	268	SER	0	-0.043	-0.020	35.791	0.002	0.002	0.000	0.000	0.000	0.000
269	A	269	PHE	0	0.019	0.033	37.340	0.001	0.001	0.000	0.000	0.000	0.000
270	A	270	ILE	0	-0.024	-0.032	33.450	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	271	GLU	-1	-0.857	-0.897	37.716	0.017	0.017	0.000	0.000	0.000	0.000
272	A	272	THR	0	-0.089	-0.065	35.895	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	273	ILE	0	0.032	0.011	38.207	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	274	LYS	1	0.877	0.967	36.065	0.019	0.019	0.000	0.000	0.000	0.000
275	A	275	VAL	0	0.026	-0.003	36.578	0.001	0.001	0.000	0.000	0.000	0.000
276	A	276	GLY	0	0.000	0.004	39.649	0.000	0.000	0.000	0.000	0.000	0.000
277	A	277	ASP	-1	-0.934	-0.955	42.234	-0.013	-0.013	0.000	0.000	0.000	0.000
278	A	278	ILE	0	-0.070	-0.018	40.398	0.003	0.003	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.945	0.961	44.655	0.012	0.012	0.000	0.000	0.000	0.000
280	A	280	PHE	0	0.022	0.000	42.571	0.001	0.001	0.000	0.000	0.000	0.000
281	A	281	SER	0	-0.069	-0.029	46.264	0.003	0.003	0.000	0.000	0.000	0.000
282	A	282	ASP	-1	-0.769	-0.872	46.945	-0.019	-0.019	0.000	0.000	0.000	0.000
283	A	283	ARG	1	0.908	0.941	44.174	0.029	0.029	0.000	0.000	0.000	0.000
284	A	284	TYR	0	-0.039	-0.009	47.124	0.002	0.002	0.000	0.000	0.000	0.000
285	A	285	SER	0	-0.051	-0.066	48.586	0.002	0.002	0.000	0.000	0.000	0.000
286	A	286	ASN	0	0.008	-0.014	47.238	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	287	GLY	0	0.041	0.037	46.442	0.001	0.001	0.000	0.000	0.000	0.000
288	A	288	SER	0	-0.025	-0.010	46.704	0.000	0.000	0.000	0.000	0.000	0.000
289	A	289	PHE	0	-0.028	-0.022	46.390	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	290	VAL	0	-0.017	-0.006	42.294	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	291	LEU	0	0.015	0.025	41.278	0.001	0.001	0.000	0.000	0.000	0.000
292	A	292	ASP	-1	-0.792	-0.902	45.741	0.019	0.019	0.000	0.000	0.000	0.000
293	A	293	GLU	-1	-0.823	-0.906	45.133	0.019	0.019	0.000	0.000	0.000	0.000
294	A	294	GLU	-1	-0.987	-0.980	46.117	0.027	0.027	0.000	0.000	0.000	0.000
295	A	295	GLU	-1	-0.908	-0.953	48.015	0.030	0.030	0.000	0.000	0.000	0.000
296	A	296	ASN	0	-0.016	-0.011	43.509	0.006	0.006	0.000	0.000	0.000	0.000
297	A	297	GLY	0	-0.020	0.020	42.378	0.003	0.003	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.862	0.893	41.620	-0.034	-0.034	0.000	0.000	0.000	0.000
299	A	299	VAL	0	-0.054	-0.019	36.928	0.004	0.004	0.000	0.000	0.000	0.000
300	A	300	ILE	0	-0.063	-0.044	33.635	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.023	0.000	30.841	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	302	VAL	0	0.033	0.021	32.098	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	303	TRP	0	-0.065	-0.017	28.752	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	304	LYS	1	0.847	0.894	29.537	0.058	0.058	0.000	0.000	0.000	0.000
305	A	305	VAL	0	-0.034	-0.012	28.344	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	306	GLU	-1	-0.876	-0.944	26.078	-0.077	-0.077	0.000	0.000	0.000	0.000
307	A	307	ALA	0	-0.037	-0.028	30.362	0.006	0.006	0.000	0.000	0.000	0.000
308	A	308	GLU	-1	-0.817	-0.868	27.428	-0.087	-0.087	0.000	0.000	0.000	0.000
309	A	309	ASP	-1	-0.763	-0.884	26.752	-0.014	-0.014	0.000	0.000	0.000	0.000
310	A	310	LYS	1	0.890	0.933	21.555	0.053	0.053	0.000	0.000	0.000	0.000
311	A	311	THR	0	-0.029	-0.042	22.675	-0.003	-0.003	0.000	0.000	0.000	0.000
312	A	312	GLU	-1	-0.926	-0.956	24.200	-0.044	-0.044	0.000	0.000	0.000	0.000
313	A	313	LYS	1	0.813	0.902	22.888	0.079	0.079	0.000	0.000	0.000	0.000
314	A	314	LEU	0	-0.059	-0.023	17.836	-0.015	-0.015	0.000	0.000	0.000	0.000
315	A	315	ALA	0	-0.007	-0.004	20.991	-0.011	-0.011	0.000	0.000	0.000	0.000
316	A	316	ALA	0	0.058	0.029	23.335	-0.008	-0.008	0.000	0.000	0.000	0.000
317	A	317	ALA	0	-0.026	-0.020	19.086	-0.014	-0.014	0.000	0.000	0.000	0.000
318	A	318	LEU	0	-0.039	-0.020	17.004	-0.019	-0.019	0.000	0.000	0.000	0.000
319	A	319	GLU	-1	-0.976	-0.984	19.899	-0.073	-0.073	0.000	0.000	0.000	0.000
320	A	320	HIS	0	-0.011	-0.021	22.203	-0.011	-0.011	0.000	0.000	0.000	0.000
321	A	321	HIS	0	-0.121	-0.036	13.626	0.005	0.005	0.000	0.000	0.000	0.000
322	A	322	HIS	1	0.725	0.837	15.110	0.181	0.181	0.000	0.000	0.000	0.000
323	A	323	HIS	0	0.009	0.026	20.360	0.010	0.010	0.000	0.000	0.000	0.000

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