FMO DATABASE

FMODB ID: 5J79Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5015424.515974
FMO2-HF: Nuclear repulsion	4887581.790937
FMO2-HF: Total energy	-127842.725036
FMO2-MP2: Total energy	-128217.877239

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.
-10.752	-5.129	15.854	-6.63	-14.843	-0.009

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 : 0.026 / q_NPA : -0.001

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	0.007	0.008	3.878	-1.712	-0.513	-0.016	-0.571	-0.612	0.001
4	A	4	SER	0	0.008	0.011	4.064	-0.900	-0.790	-0.001	-0.038	-0.071	0.000
5	A	5	GLU	-1	-0.883	-0.937	6.329	0.553	0.553	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.811	-0.882	7.636	-0.774	-0.774	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.055	-0.036	8.484	0.171	0.171	0.000	0.000	0.000	0.000
8	A	8	ILE	0	0.024	0.014	11.228	-0.097	-0.097	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.006	0.001	9.775	0.098	0.098	0.000	0.000	0.000	0.000
10	A	10	THR	0	-0.024	-0.027	12.915	-0.026	-0.026	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.001	-0.003	14.959	0.055	0.055	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.041	-0.035	17.491	-0.027	-0.027	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.814	0.883	20.624	-0.033	-0.033	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.775	-0.865	23.186	0.103	0.103	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.017	0.004	19.626	0.015	0.015	0.000	0.000	0.000	0.000
16	A	16	TYR	0	-0.114	-0.068	18.939	0.051	0.051	0.000	0.000	0.000	0.000
17	A	17	VAL	0	-0.014	-0.015	14.117	-0.044	-0.044	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.780	0.888	13.743	-0.098	-0.098	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.827	0.925	8.022	-1.263	-1.263	0.000	0.000	0.000	0.000
20	A	20	THR	0	-0.017	-0.022	12.474	0.042	0.042	0.000	0.000	0.000	0.000
21	A	21	SER	0	0.035	0.002	13.321	-0.105	-0.105	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.050	0.026	13.854	0.008	0.008	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.952	0.973	16.414	-0.102	-0.102	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.054	-0.039	17.358	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	25	TYR	0	0.060	0.053	18.952	0.007	0.007	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.017	0.005	20.567	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.071	-0.036	22.581	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.028	-0.018	24.217	0.012	0.012	0.000	0.000	0.000	0.000
29	A	29	ASN	0	-0.034	-0.018	25.689	0.001	0.001	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.070	0.030	23.201	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	31	GLN	0	-0.034	-0.008	24.235	0.002	0.002	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.840	-0.907	25.986	0.053	0.053	0.000	0.000	0.000	0.000
33	A	33	PHE	0	0.001	-0.003	19.207	0.014	0.014	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.025	-0.005	23.204	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	35	MET	0	-0.042	-0.010	23.202	0.008	0.008	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.836	0.911	25.488	-0.115	-0.115	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.802	-0.894	28.683	0.046	0.046	0.000	0.000	0.000	0.000
38	A	38	THR	0	-0.052	-0.039	31.307	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.764	-0.860	24.625	0.075	0.075	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.937	0.958	25.453	0.007	0.007	0.000	0.000	0.000	0.000
41	A	41	LEU	0	0.043	0.008	20.791	0.008	0.008	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.106	-0.041	19.254	-0.011	-0.011	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.028	-0.022	16.190	-0.037	-0.037	0.000	0.000	0.000	0.000
44	A	44	MET	0	0.004	0.005	17.434	0.039	0.039	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.015	0.009	13.561	-0.016	-0.016	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.756	-0.867	12.978	-0.253	-0.253	0.000	0.000	0.000	0.000
47	A	47	MET	0	-0.061	-0.016	8.610	0.008	0.008	0.000	0.000	0.000	0.000
48	A	48	ASN	0	0.036	-0.001	6.012	-0.360	-0.360	0.000	0.000	0.000	0.000
49	A	49	THR	0	-0.005	-0.025	3.753	-0.536	-0.247	0.001	-0.095	-0.195	0.000
50	A	50	LYS	1	0.779	0.874	1.902	-1.772	-1.442	7.489	-4.407	-3.413	-0.004
51	A	51	ASP	-1	-0.834	-0.896	2.856	-0.743	-2.004	0.011	1.787	-0.537	-0.002
52	A	52	VAL	0	-0.027	-0.028	3.315	-1.181	-0.710	0.017	-0.077	-0.410	0.000
53	A	53	LEU	0	0.029	0.032	6.077	0.218	0.218	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.056	-0.014	7.932	0.114	0.114	0.000	0.000	0.000	0.000
55	A	55	LEU	0	0.014	0.005	10.624	0.031	0.031	0.000	0.000	0.000	0.000
56	A	56	PHE	0	0.015	-0.003	13.565	0.009	0.009	0.000	0.000	0.000	0.000
57	A	57	THR	0	-0.015	-0.033	16.646	0.006	0.006	0.000	0.000	0.000	0.000
58	A	58	ASN	0	0.080	0.050	19.658	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.789	0.890	21.461	-0.110	-0.110	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.006	-0.007	20.688	0.001	0.001	0.000	0.000	0.000	0.000
61	A	61	ASN	0	-0.078	-0.048	15.949	-0.029	-0.029	0.000	0.000	0.000	0.000
62	A	62	TYR	0	-0.058	-0.043	9.558	0.020	0.020	0.000	0.000	0.000	0.000
63	A	63	LEU	0	0.000	-0.001	11.113	0.049	0.049	0.000	0.000	0.000	0.000
64	A	64	TYR	0	-0.002	-0.004	2.552	-0.874	-0.254	0.356	-0.177	-0.799	0.001
65	A	65	CYS	0	0.044	0.007	6.826	0.406	0.406	0.000	0.000	0.000	0.000
66	A	66	PRO	0	0.019	0.010	2.216	-1.697	-2.265	5.207	-1.059	-3.579	0.000
67	A	67	VAL	0	0.012	0.008	4.338	0.883	1.178	0.000	-0.086	-0.208	0.000
68	A	68	HIS	0	-0.034	-0.023	2.366	-2.120	0.033	2.528	-1.309	-3.372	0.000
69	A	69	GLU	-1	-0.836	-0.892	4.855	4.653	4.945	0.001	-0.041	-0.251	0.000
70	A	70	LEU	0	-0.044	-0.009	7.244	-0.443	-0.443	0.000	0.000	0.000	0.000
71	A	71	PRO	0	0.003	0.007	9.695	0.090	0.090	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.775	-0.878	11.943	0.250	0.250	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.036	-0.015	13.467	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.839	0.882	17.034	-0.227	-0.227	0.000	0.000	0.000	0.000
75	A	75	TRP	0	0.030	0.002	17.846	0.009	0.009	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.850	0.895	20.900	-0.063	-0.063	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.780	-0.825	21.015	0.200	0.200	0.000	0.000	0.000	0.000
78	A	78	LEU	0	0.009	0.004	21.113	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.002	0.012	18.177	0.028	0.028	0.000	0.000	0.000	0.000
80	A	80	GLN	0	0.054	0.017	16.573	0.009	0.009	0.000	0.000	0.000	0.000
81	A	81	HIS	0	0.018	0.001	17.857	0.020	0.020	0.000	0.000	0.000	0.000
82	A	82	ILE	0	0.044	0.015	12.898	0.051	0.051	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.004	0.003	15.597	0.070	0.070	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.089	-0.048	17.744	-0.012	-0.012	0.000	0.000	0.000	0.000
85	A	85	ILE	0	-0.030	-0.006	11.317	0.066	0.066	0.000	0.000	0.000	0.000
86	A	86	ILE	0	-0.019	-0.018	8.935	0.107	0.107	0.000	0.000	0.000	0.000
87	A	87	PRO	0	-0.048	-0.004	13.209	-0.084	-0.084	0.000	0.000	0.000	0.000
88	A	88	ILE	0	0.009	-0.012	16.410	-0.014	-0.014	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.890	-0.930	18.803	0.152	0.152	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.914	0.935	22.510	-0.167	-0.167	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.822	-0.899	25.230	0.094	0.094	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.811	-0.882	19.213	0.102	0.102	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.847	-0.908	22.055	0.050	0.050	0.000	0.000	0.000	0.000
94	A	94	ILE	0	0.012	-0.005	16.546	-0.013	-0.013	0.000	0.000	0.000	0.000
95	A	95	ILE	0	-0.007	0.000	19.676	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.801	0.891	18.326	0.116	0.116	0.000	0.000	0.000	0.000
97	A	97	ALA	0	0.010	0.003	15.242	0.022	0.022	0.000	0.000	0.000	0.000
98	A	98	ILE	0	-0.022	-0.014	13.627	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	99	PRO	0	0.015	0.015	11.363	-0.038	-0.038	0.000	0.000	0.000	0.000
100	A	100	ILE	0	-0.024	-0.019	8.914	0.073	0.073	0.000	0.000	0.000	0.000
101	A	101	ASN	0	0.030	0.010	8.321	-0.213	-0.213	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.829	-0.917	9.320	-1.162	-1.162	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.015	-0.021	6.074	0.142	0.142	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.855	-0.926	10.824	-0.753	-0.753	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.021	0.011	13.996	0.105	0.105	0.000	0.000	0.000	0.000
106	A	106	ASN	0	-0.045	-0.028	16.163	0.021	0.021	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.065	0.037	18.569	0.014	0.014	0.000	0.000	0.000	0.000
108	A	108	TYR	0	-0.077	-0.046	18.191	-0.009	-0.009	0.000	0.000	0.000	0.000
109	A	109	PHE	0	0.056	0.033	12.545	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.015	-0.017	18.317	0.017	0.017	0.000	0.000	0.000	0.000
111	A	111	PHE	0	0.014	0.007	16.858	0.008	0.008	0.000	0.000	0.000	0.000
112	A	112	VAL	0	0.007	-0.010	22.620	0.002	0.002	0.000	0.000	0.000	0.000
113	A	113	THR	0	-0.046	-0.053	25.504	0.002	0.002	0.000	0.000	0.000	0.000
114	A	114	ARG	1	0.936	0.985	27.809	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	115	ASN	0	-0.037	-0.036	30.707	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	116	GLY	0	0.003	0.001	31.688	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	117	MET	0	-0.053	-0.010	28.295	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	118	VAL	0	0.034	0.019	27.047	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.793	0.889	19.221	0.150	0.150	0.000	0.000	0.000	0.000
120	A	120	LYS	1	0.887	0.968	22.268	0.169	0.169	0.000	0.000	0.000	0.000
121	A	121	THR	0	-0.037	0.006	18.426	0.014	0.014	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.752	-0.873	17.543	-0.318	-0.318	0.000	0.000	0.000	0.000
123	A	123	LEU	0	0.029	0.027	11.663	0.014	0.014	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.916	0.950	12.122	0.330	0.330	0.000	0.000	0.000	0.000
125	A	125	HIS	0	-0.105	-0.065	11.706	-0.060	-0.060	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.027	-0.042	11.112	0.075	0.075	0.000	0.000	0.000	0.000
127	A	127	LYS	1	0.843	0.925	6.744	0.930	0.930	0.000	0.000	0.000	0.000
128	A	128	ALA	0	-0.011	0.005	5.922	0.104	0.104	0.000	0.000	0.000	0.000
129	A	129	GLN	0	-0.009	-0.002	4.972	-0.277	-0.223	-0.001	-0.001	-0.052	0.000
130	A	130	ARG	1	0.905	0.944	5.080	-0.554	-0.504	-0.001	0.001	-0.049	0.000
131	A	131	TYR	0	0.021	-0.024	2.918	-1.824	-0.235	0.263	-0.557	-1.295	-0.005
132	A	132	SER	0	-0.004	0.003	7.249	0.042	0.042	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.906	0.942	9.924	-0.386	-0.386	0.000	0.000	0.000	0.000
134	A	134	PRO	0	0.073	0.056	11.128	-0.011	-0.011	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.073	-0.019	9.050	0.004	0.004	0.000	0.000	0.000	0.000
136	A	136	THR	0	0.017	0.002	13.550	-0.024	-0.024	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.019	0.013	15.989	-0.030	-0.030	0.000	0.000	0.000	0.000
138	A	138	ILE	0	-0.033	-0.010	16.780	-0.028	-0.028	0.000	0.000	0.000	0.000
139	A	139	ASN	0	-0.043	-0.014	20.579	0.017	0.017	0.000	0.000	0.000	0.000
140	A	140	LEU	0	0.006	0.017	23.289	-0.008	-0.008	0.000	0.000	0.000	0.000
141	A	141	LYS	1	0.833	0.896	25.707	0.047	0.047	0.000	0.000	0.000	0.000
142	A	142	ASN	0	-0.017	-0.018	29.350	0.000	0.000	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.764	-0.869	30.372	0.010	0.010	0.000	0.000	0.000	0.000
144	A	144	ASP	-1	-0.833	-0.883	28.641	-0.028	-0.028	0.000	0.000	0.000	0.000
145	A	145	GLN	0	0.029	0.009	25.935	0.010	0.010	0.000	0.000	0.000	0.000
146	A	146	VAL	0	-0.047	-0.014	21.581	-0.010	-0.010	0.000	0.000	0.000	0.000
147	A	147	VAL	0	-0.012	-0.012	24.652	0.010	0.010	0.000	0.000	0.000	0.000
148	A	148	ASP	-1	-0.763	-0.883	23.965	-0.092	-0.092	0.000	0.000	0.000	0.000
149	A	149	VAL	0	-0.023	-0.010	17.880	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	150	HIS	0	-0.002	0.005	20.456	-0.012	-0.012	0.000	0.000	0.000	0.000
151	A	151	LEU	0	0.027	0.019	15.352	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	152	THR	0	-0.048	-0.045	18.579	0.015	0.015	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.736	-0.876	20.679	-0.250	-0.250	0.000	0.000	0.000	0.000
154	A	154	GLY	0	-0.075	-0.045	22.990	0.003	0.003	0.000	0.000	0.000	0.000
155	A	155	MET	0	-0.094	-0.052	25.101	0.017	0.017	0.000	0.000	0.000	0.000
156	A	156	ASN	0	0.007	0.013	26.793	0.021	0.021	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.751	-0.859	29.546	-0.095	-0.095	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.029	-0.018	27.511	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.026	-0.001	30.892	0.008	0.008	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.038	-0.010	30.425	0.000	0.000	0.000	0.000	0.000	0.000
161	A	161	VAL	0	0.043	0.015	33.571	0.003	0.003	0.000	0.000	0.000	0.000
162	A	162	THR	0	-0.068	-0.056	34.721	0.001	0.001	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.049	0.029	37.060	0.003	0.003	0.000	0.000	0.000	0.000
164	A	164	ASN	0	-0.042	-0.046	38.489	0.004	0.004	0.000	0.000	0.000	0.000
165	A	165	GLY	0	0.022	0.025	40.535	0.000	0.000	0.000	0.000	0.000	0.000
166	A	166	TYR	0	-0.066	-0.033	40.669	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	167	ALA	0	0.033	0.017	38.082	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	168	LEU	0	-0.068	-0.034	36.454	0.003	0.003	0.000	0.000	0.000	0.000
169	A	169	TRP	0	-0.012	0.009	34.922	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	PHE	0	-0.035	-0.012	30.992	0.005	0.005	0.000	0.000	0.000	0.000
171	A	171	ASP	-1	-0.732	-0.849	32.723	-0.113	-0.113	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.771	-0.877	25.292	-0.182	-0.182	0.000	0.000	0.000	0.000
173	A	173	SER	0	-0.011	0.008	28.447	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	174	GLU	-1	-0.742	-0.870	30.284	-0.087	-0.087	0.000	0.000	0.000	0.000
175	A	175	VAL	0	-0.063	-0.015	26.437	0.009	0.009	0.000	0.000	0.000	0.000
176	A	176	SER	0	-0.002	-0.015	27.192	-0.009	-0.009	0.000	0.000	0.000	0.000
177	A	177	ILE	0	0.019	0.023	22.382	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	VAL	0	-0.065	-0.024	22.452	0.014	0.014	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.044	0.016	19.593	-0.023	-0.023	0.000	0.000	0.000	0.000
180	A	180	VAL	0	0.031	0.019	14.294	0.019	0.019	0.000	0.000	0.000	0.000
181	A	181	ARG	1	0.988	1.002	17.067	0.078	0.078	0.000	0.000	0.000	0.000
182	A	182	ALA	0	0.016	0.005	19.676	0.011	0.011	0.000	0.000	0.000	0.000
183	A	183	ALA	0	0.043	0.017	22.910	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	184	GLY	0	0.019	0.012	25.311	0.004	0.004	0.000	0.000	0.000	0.000
185	A	185	VAL	0	-0.044	-0.013	26.628	0.008	0.008	0.000	0.000	0.000	0.000
186	A	186	LYS	1	0.905	0.953	30.242	0.041	0.041	0.000	0.000	0.000	0.000
187	A	187	GLY	0	0.058	0.032	31.924	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	188	MET	0	0.034	0.025	32.736	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	189	ASN	0	-0.076	-0.042	35.966	0.002	0.002	0.000	0.000	0.000	0.000
190	A	190	LEU	0	0.047	0.040	34.893	0.001	0.001	0.000	0.000	0.000	0.000
191	A	191	LYS	1	0.946	0.974	39.305	0.024	0.024	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.884	-0.952	41.025	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	193	GLY	0	0.000	0.002	40.575	0.000	0.000	0.000	0.000	0.000	0.000
194	A	194	ASP	-1	-0.829	-0.891	39.240	-0.022	-0.022	0.000	0.000	0.000	0.000
195	A	195	TYR	0	-0.036	-0.032	33.636	0.002	0.002	0.000	0.000	0.000	0.000
196	A	196	ILE	0	-0.046	-0.023	30.928	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	197	VAL	0	-0.005	-0.002	32.097	0.004	0.004	0.000	0.000	0.000	0.000
198	A	198	SER	0	0.006	-0.004	28.280	0.000	0.000	0.000	0.000	0.000	0.000
199	A	199	GLY	0	-0.028	-0.035	28.336	0.003	0.003	0.000	0.000	0.000	0.000
200	A	200	GLN	0	0.026	0.037	27.578	-0.016	-0.016	0.000	0.000	0.000	0.000
201	A	201	LEU	0	0.016	0.002	24.368	0.002	0.002	0.000	0.000	0.000	0.000
202	A	202	ILE	0	-0.046	-0.025	28.687	0.008	0.008	0.000	0.000	0.000	0.000
203	A	203	THR	0	-0.048	-0.037	27.918	-0.008	-0.008	0.000	0.000	0.000	0.000
204	A	204	SER	0	-0.013	-0.028	31.198	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	205	LYS	1	0.823	0.884	34.603	0.103	0.103	0.000	0.000	0.000	0.000
206	A	206	ASP	-1	-0.843	-0.886	37.081	-0.092	-0.092	0.000	0.000	0.000	0.000
207	A	207	GLU	-1	-0.793	-0.863	31.787	-0.113	-0.113	0.000	0.000	0.000	0.000
208	A	208	SER	0	-0.108	-0.068	36.356	0.007	0.007	0.000	0.000	0.000	0.000
209	A	209	ILE	0	-0.007	-0.002	36.135	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	210	VAL	0	0.011	0.007	36.186	0.005	0.005	0.000	0.000	0.000	0.000
211	A	211	VAL	0	-0.012	-0.016	36.131	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	212	ALA	0	0.052	0.029	37.585	0.001	0.001	0.000	0.000	0.000	0.000
213	A	213	THR	0	-0.017	-0.027	39.097	0.000	0.000	0.000	0.000	0.000	0.000
214	A	214	GLN	0	0.096	0.021	40.491	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	215	ARG	1	0.741	0.854	41.393	0.004	0.004	0.000	0.000	0.000	0.000
216	A	216	GLY	0	0.082	0.049	42.505	0.001	0.001	0.000	0.000	0.000	0.000
217	A	217	ALA	0	-0.041	-0.007	43.525	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	218	VAL	0	0.029	0.010	40.189	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	219	LYS	1	0.757	0.855	41.465	0.032	0.032	0.000	0.000	0.000	0.000
220	A	220	LYS	1	0.845	0.925	40.480	0.045	0.045	0.000	0.000	0.000	0.000
221	A	221	MET	0	-0.056	-0.005	40.737	0.003	0.003	0.000	0.000	0.000	0.000
222	A	222	LYS	1	0.929	0.951	40.994	0.043	0.043	0.000	0.000	0.000	0.000
223	A	223	LEU	0	0.079	0.043	37.221	0.002	0.002	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.027	-0.003	40.556	0.000	0.000	0.000	0.000	0.000	0.000
225	A	225	GLU	-1	-0.910	-0.921	43.798	-0.043	-0.043	0.000	0.000	0.000	0.000
226	A	226	PHE	0	-0.060	-0.032	41.119	0.004	0.004	0.000	0.000	0.000	0.000
227	A	227	GLU	-1	-0.916	-0.955	42.890	-0.056	-0.056	0.000	0.000	0.000	0.000
228	A	228	LYS	1	0.744	0.858	35.817	0.101	0.101	0.000	0.000	0.000	0.000
229	A	229	ALA	0	0.018	-0.004	39.174	0.002	0.002	0.000	0.000	0.000	0.000
230	A	230	THR	0	0.009	0.005	37.236	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	ARG	1	0.845	0.915	32.116	0.092	0.092	0.000	0.000	0.000	0.000
232	A	232	ALA	0	-0.090	-0.048	35.466	0.004	0.004	0.000	0.000	0.000	0.000
233	A	233	LYS	1	0.853	0.920	36.930	0.068	0.068	0.000	0.000	0.000	0.000
234	A	234	ARG	1	0.912	0.923	39.309	0.038	0.038	0.000	0.000	0.000	0.000
235	A	235	GLY	0	0.036	0.041	40.779	0.001	0.001	0.000	0.000	0.000	0.000
236	A	236	VAL	0	-0.038	-0.022	41.483	0.003	0.003	0.000	0.000	0.000	0.000
237	A	237	VAL	0	-0.010	0.001	42.777	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	238	ILE	0	0.025	0.007	39.490	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	239	LEU	0	0.047	0.045	42.647	0.001	0.001	0.000	0.000	0.000	0.000
240	A	240	ARG	1	0.896	0.951	45.963	0.015	0.015	0.000	0.000	0.000	0.000
241	A	241	GLU	-1	-0.774	-0.843	48.187	-0.010	-0.010	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.027	-0.021	50.097	0.000	0.000	0.000	0.000	0.000	0.000
243	A	243	LYS	1	0.941	0.968	51.979	0.004	0.004	0.000	0.000	0.000	0.000
244	A	244	ALA	0	0.016	-0.001	53.161	0.001	0.001	0.000	0.000	0.000	0.000
245	A	245	ASN	0	-0.021	-0.009	47.877	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	246	PRO	0	0.021	0.032	47.474	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	247	HIS	0	0.044	0.048	44.803	0.001	0.001	0.000	0.000	0.000	0.000
248	A	248	ARG	1	0.772	0.853	41.162	0.009	0.009	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.018	0.004	36.420	0.002	0.002	0.000	0.000	0.000	0.000
250	A	250	SER	0	0.006	0.000	36.726	0.000	0.000	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.031	0.006	33.798	0.002	0.002	0.000	0.000	0.000	0.000
252	A	252	PHE	0	-0.059	-0.045	32.430	0.000	0.000	0.000	0.000	0.000	0.000
253	A	253	VAL	0	-0.018	0.004	30.421	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	254	VAL	0	0.027	0.027	31.111	0.005	0.005	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.020	-0.009	31.779	-0.005	-0.005	0.000	0.000	0.000	0.000
256	A	256	GLN	0	0.019	0.012	34.181	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	257	ASP	-1	-0.788	-0.905	36.419	-0.053	-0.053	0.000	0.000	0.000	0.000
258	A	258	SER	0	0.017	0.002	34.348	0.004	0.004	0.000	0.000	0.000	0.000
259	A	259	ASP	-1	-0.762	-0.863	33.147	-0.082	-0.082	0.000	0.000	0.000	0.000
260	A	260	THR	0	-0.022	-0.010	33.635	0.003	0.003	0.000	0.000	0.000	0.000
261	A	261	ILE	0	0.001	-0.005	33.602	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	262	TYR	0	0.026	0.005	32.066	0.005	0.005	0.000	0.000	0.000	0.000
263	A	263	LEU	0	-0.022	-0.023	34.631	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	264	GLN	0	0.043	0.029	31.367	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	265	THR	0	0.008	-0.017	35.741	0.000	0.000	0.000	0.000	0.000	0.000
266	A	266	GLU	-1	-0.832	-0.901	37.079	0.025	0.025	0.000	0.000	0.000	0.000
267	A	267	LYS	1	0.774	0.873	38.690	-0.018	-0.018	0.000	0.000	0.000	0.000
268	A	268	SER	0	-0.034	-0.016	35.389	0.002	0.002	0.000	0.000	0.000	0.000
269	A	269	PHE	0	0.031	0.038	37.110	0.000	0.000	0.000	0.000	0.000	0.000
270	A	270	ILE	0	-0.036	-0.037	33.259	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	271	GLU	-1	-0.852	-0.892	37.496	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	272	THR	0	-0.086	-0.067	36.021	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	273	ILE	0	0.014	0.011	38.292	0.001	0.001	0.000	0.000	0.000	0.000
274	A	274	LYS	1	0.824	0.924	35.650	0.046	0.046	0.000	0.000	0.000	0.000
275	A	275	VAL	0	0.008	-0.009	36.333	0.002	0.002	0.000	0.000	0.000	0.000
276	A	276	GLY	0	0.000	0.006	39.516	0.001	0.001	0.000	0.000	0.000	0.000
277	A	277	ASP	-1	-0.885	-0.940	42.496	-0.030	-0.030	0.000	0.000	0.000	0.000
278	A	278	ILE	0	-0.057	-0.010	39.861	0.003	0.003	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.964	0.966	44.124	0.025	0.025	0.000	0.000	0.000	0.000
280	A	280	PHE	0	0.021	0.008	42.164	0.001	0.001	0.000	0.000	0.000	0.000
281	A	281	SER	0	-0.080	-0.040	45.461	0.003	0.003	0.000	0.000	0.000	0.000
282	A	282	ASP	-1	-0.747	-0.859	46.511	-0.032	-0.032	0.000	0.000	0.000	0.000
283	A	283	ARG	1	0.867	0.925	43.745	0.042	0.042	0.000	0.000	0.000	0.000
284	A	284	TYR	0	-0.039	-0.012	46.993	0.002	0.002	0.000	0.000	0.000	0.000
285	A	285	SER	0	-0.043	-0.063	48.518	0.002	0.002	0.000	0.000	0.000	0.000
286	A	286	ASN	0	0.017	-0.020	46.780	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	287	GLY	0	0.032	0.030	46.205	0.001	0.001	0.000	0.000	0.000	0.000
288	A	288	SER	0	-0.022	-0.009	46.457	0.001	0.001	0.000	0.000	0.000	0.000
289	A	289	PHE	0	-0.027	-0.026	46.011	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	290	VAL	0	-0.031	-0.013	42.213	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	291	LEU	0	0.031	0.037	40.851	0.001	0.001	0.000	0.000	0.000	0.000
292	A	292	ASP	-1	-0.823	-0.917	45.286	0.005	0.005	0.000	0.000	0.000	0.000
293	A	293	GLU	-1	-0.800	-0.887	45.180	0.004	0.004	0.000	0.000	0.000	0.000
294	A	294	GLU	-1	-0.977	-0.974	46.183	0.015	0.015	0.000	0.000	0.000	0.000
295	A	295	GLU	-1	-0.901	-0.950	48.199	0.015	0.015	0.000	0.000	0.000	0.000
296	A	296	ASN	0	-0.017	-0.012	43.403	0.005	0.005	0.000	0.000	0.000	0.000
297	A	297	GLY	0	-0.021	0.011	42.570	0.003	0.003	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.870	0.896	41.496	-0.019	-0.019	0.000	0.000	0.000	0.000
299	A	299	VAL	0	-0.042	-0.013	36.913	0.003	0.003	0.000	0.000	0.000	0.000
300	A	300	ILE	0	-0.075	-0.046	33.818	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.036	-0.010	31.002	-0.004	-0.004	0.000	0.000	0.000	0.000
302	A	302	VAL	0	0.035	0.018	31.798	0.000	0.000	0.000	0.000	0.000	0.000
303	A	303	TRP	0	-0.069	-0.029	28.778	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	304	LYS	1	0.835	0.894	29.375	0.095	0.095	0.000	0.000	0.000	0.000
305	A	305	VAL	0	-0.022	-0.008	28.037	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	306	GLU	-1	-0.826	-0.899	26.516	-0.120	-0.120	0.000	0.000	0.000	0.000
307	A	307	ALA	0	-0.023	-0.017	30.494	0.006	0.006	0.000	0.000	0.000	0.000
308	A	308	GLU	-1	-0.821	-0.862	27.536	-0.132	-0.132	0.000	0.000	0.000	0.000
309	A	309	ASP	-1	-0.731	-0.864	26.326	-0.067	-0.067	0.000	0.000	0.000	0.000
310	A	310	LYS	1	0.861	0.912	21.875	0.111	0.111	0.000	0.000	0.000	0.000
311	A	311	THR	0	-0.013	-0.042	22.428	-0.011	-0.011	0.000	0.000	0.000	0.000
312	A	312	GLU	-1	-0.936	-0.964	23.747	-0.083	-0.083	0.000	0.000	0.000	0.000
313	A	313	LYS	1	0.766	0.868	22.591	0.121	0.121	0.000	0.000	0.000	0.000
314	A	314	LEU	0	-0.050	-0.014	17.619	-0.020	-0.020	0.000	0.000	0.000	0.000
315	A	315	ALA	0	-0.005	0.000	20.495	-0.013	-0.013	0.000	0.000	0.000	0.000
316	A	316	ALA	0	0.048	0.018	22.904	-0.008	-0.008	0.000	0.000	0.000	0.000
317	A	317	ALA	0	-0.027	-0.015	18.582	-0.014	-0.014	0.000	0.000	0.000	0.000
318	A	318	LEU	0	-0.029	-0.023	16.874	-0.015	-0.015	0.000	0.000	0.000	0.000
319	A	319	GLU	-1	-0.958	-0.977	19.733	-0.109	-0.109	0.000	0.000	0.000	0.000
320	A	320	HIS	0	-0.037	-0.024	22.105	-0.009	-0.009	0.000	0.000	0.000	0.000
321	A	321	HIS	0	-0.084	-0.027	13.457	0.010	0.010	0.000	0.000	0.000	0.000
322	A	322	HIS	1	0.694	0.822	15.083	0.258	0.258	0.000	0.000	0.000	0.000
323	A	323	HIS	0	-0.005	0.020	20.330	0.012	0.012	0.000	0.000	0.000	0.000

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