FMO DATABASE

FMODB ID: 529GZ

Calculation Name: 5X5Y-G-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5X5Y

Chain ID: G

ChEMBL ID:

UniProt ID: Q9HVV6

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	354
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5015257.256524
FMO2-HF: Nuclear repulsion	4879373.136457
FMO2-HF: Total energy	-135884.120067
FMO2-MP2: Total energy	-136283.53119

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(G:1:MET)

Summations of interaction energy for fragment #1(G: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.
-9.646	-2.219	7.927	-3.793	-11.559	-0.007

Interaction energy analysis for fragmet #1(G:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.064 / q_NPA : 0.031

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	G	3	LYS	1	0.975	0.977	3.893	-4.221	-2.682	-0.007	-0.667	-0.866	0.001
4	G	4	LEU	0	0.085	0.035	2.436	-2.266	-1.757	4.138	-1.215	-3.432	0.000
5	G	5	ASP	-1	-0.791	-0.851	2.433	-5.344	-3.262	0.460	-0.700	-1.842	-0.003
6	G	6	ARG	1	0.963	0.976	3.978	0.145	0.476	0.006	-0.070	-0.267	0.000
7	G	7	TYR	0	-0.062	-0.035	6.441	0.091	0.091	0.000	0.000	0.000	0.000
8	G	8	ILE	0	0.033	0.015	3.647	-0.143	0.077	0.005	-0.031	-0.194	0.000
9	G	9	GLY	0	0.033	0.013	7.079	0.225	0.225	0.000	0.000	0.000	0.000
10	G	10	VAL	0	-0.008	-0.017	9.039	0.143	0.143	0.000	0.000	0.000	0.000
11	G	11	THR	0	-0.007	-0.009	10.398	0.113	0.113	0.000	0.000	0.000	0.000
12	G	12	VAL	0	-0.006	-0.015	10.471	0.060	0.060	0.000	0.000	0.000	0.000
13	G	13	PHE	0	-0.012	0.000	12.832	0.070	0.070	0.000	0.000	0.000	0.000
14	G	14	VAL	0	0.020	0.003	14.917	0.047	0.047	0.000	0.000	0.000	0.000
15	G	15	ALA	0	0.003	0.015	15.680	0.037	0.037	0.000	0.000	0.000	0.000
16	G	16	ILE	0	-0.027	-0.013	15.555	0.028	0.028	0.000	0.000	0.000	0.000
17	G	17	LEU	0	-0.009	0.006	18.756	0.031	0.031	0.000	0.000	0.000	0.000
18	G	18	ALA	0	-0.003	0.003	20.581	0.024	0.024	0.000	0.000	0.000	0.000
19	G	19	VAL	0	-0.025	-0.016	20.695	0.019	0.019	0.000	0.000	0.000	0.000
20	G	20	LEU	0	0.008	-0.001	22.800	0.014	0.014	0.000	0.000	0.000	0.000
21	G	21	GLY	0	0.018	0.013	24.758	0.015	0.015	0.000	0.000	0.000	0.000
22	G	22	VAL	0	-0.011	-0.003	26.257	0.013	0.013	0.000	0.000	0.000	0.000
23	G	23	ILE	0	-0.024	-0.021	26.231	0.010	0.010	0.000	0.000	0.000	0.000
24	G	24	LEU	0	0.009	0.017	28.598	0.008	0.008	0.000	0.000	0.000	0.000
25	G	25	GLY	0	0.034	0.015	30.506	0.009	0.009	0.000	0.000	0.000	0.000
26	G	26	LEU	0	-0.024	-0.018	30.490	0.008	0.008	0.000	0.000	0.000	0.000
27	G	27	ALA	0	-0.004	0.000	32.759	0.006	0.006	0.000	0.000	0.000	0.000
28	G	28	LEU	0	-0.023	-0.019	33.859	0.005	0.005	0.000	0.000	0.000	0.000
29	G	29	LEU	0	-0.018	0.004	36.353	0.006	0.006	0.000	0.000	0.000	0.000
30	G	30	PHE	0	-0.006	-0.025	36.071	0.004	0.004	0.000	0.000	0.000	0.000
31	G	31	ALA	0	0.014	0.016	38.709	0.003	0.003	0.000	0.000	0.000	0.000
32	G	32	PHE	0	-0.019	-0.016	40.520	0.005	0.005	0.000	0.000	0.000	0.000
33	G	33	ILE	0	-0.039	-0.024	41.307	0.004	0.004	0.000	0.000	0.000	0.000
34	G	34	ASP	-1	-0.950	-0.958	43.124	-0.070	-0.070	0.000	0.000	0.000	0.000
35	G	35	GLU	-1	-0.856	-0.955	44.070	-0.063	-0.063	0.000	0.000	0.000	0.000
36	G	36	LEU	0	-0.078	-0.031	46.539	0.004	0.004	0.000	0.000	0.000	0.000
37	G	37	ASN	0	-0.074	-0.045	48.295	0.005	0.005	0.000	0.000	0.000	0.000
38	G	38	ASP	-1	-0.864	-0.909	50.251	-0.052	-0.052	0.000	0.000	0.000	0.000
39	G	39	ILE	0	-0.071	-0.034	51.250	0.001	0.001	0.000	0.000	0.000	0.000
40	G	40	SER	0	0.004	0.005	54.060	0.001	0.001	0.000	0.000	0.000	0.000
41	G	41	ALA	0	-0.034	-0.028	56.643	0.002	0.002	0.000	0.000	0.000	0.000
42	G	42	SER	0	-0.036	-0.010	56.396	0.001	0.001	0.000	0.000	0.000	0.000
43	G	43	TYR	0	0.036	-0.003	52.582	0.000	0.000	0.000	0.000	0.000	0.000
44	G	44	GLY	0	0.080	0.039	52.005	0.000	0.000	0.000	0.000	0.000	0.000
45	G	45	ILE	0	0.017	0.019	47.547	-0.001	-0.001	0.000	0.000	0.000	0.000
46	G	46	GLY	0	0.006	0.006	47.428	-0.002	-0.002	0.000	0.000	0.000	0.000
47	G	47	ASP	-1	-0.839	-0.915	47.383	-0.051	-0.051	0.000	0.000	0.000	0.000
48	G	48	ALA	0	0.071	0.040	46.100	-0.003	-0.003	0.000	0.000	0.000	0.000
49	G	49	LEU	0	-0.015	-0.015	41.899	-0.004	-0.004	0.000	0.000	0.000	0.000
50	G	50	ARG	1	0.819	0.904	42.301	0.042	0.042	0.000	0.000	0.000	0.000
51	G	51	PHE	0	0.027	0.019	42.675	-0.003	-0.003	0.000	0.000	0.000	0.000
52	G	52	ILE	0	-0.013	0.007	38.911	-0.005	-0.005	0.000	0.000	0.000	0.000
53	G	53	PHE	0	-0.018	-0.020	36.496	-0.006	-0.006	0.000	0.000	0.000	0.000
54	G	54	LEU	0	-0.044	-0.021	37.671	-0.004	-0.004	0.000	0.000	0.000	0.000
55	G	55	THR	0	0.040	0.016	38.200	-0.004	-0.004	0.000	0.000	0.000	0.000
56	G	56	ALA	0	-0.018	0.006	34.190	-0.007	-0.007	0.000	0.000	0.000	0.000
57	G	57	PRO	0	0.000	-0.012	32.210	-0.010	-0.010	0.000	0.000	0.000	0.000
58	G	58	ARG	1	0.737	0.834	31.805	0.094	0.094	0.000	0.000	0.000	0.000
59	G	59	ARG	1	0.924	0.951	32.360	0.084	0.084	0.000	0.000	0.000	0.000
60	G	60	ALA	0	-0.006	-0.005	28.458	-0.010	-0.010	0.000	0.000	0.000	0.000
61	G	61	TYR	0	-0.025	-0.021	27.538	-0.012	-0.012	0.000	0.000	0.000	0.000
62	G	62	ASP	-1	-0.846	-0.923	28.211	-0.143	-0.143	0.000	0.000	0.000	0.000
63	G	63	MET	0	-0.036	-0.022	27.448	-0.007	-0.007	0.000	0.000	0.000	0.000
64	G	64	LEU	0	-0.001	0.016	22.403	-0.019	-0.019	0.000	0.000	0.000	0.000
65	G	65	PRO	0	0.011	-0.002	22.879	-0.027	-0.027	0.000	0.000	0.000	0.000
66	G	66	MET	0	0.014	0.009	22.404	-0.028	-0.028	0.000	0.000	0.000	0.000
67	G	67	ALA	0	0.018	0.013	22.606	-0.015	-0.015	0.000	0.000	0.000	0.000
68	G	68	ALA	0	0.020	0.010	18.915	-0.028	-0.028	0.000	0.000	0.000	0.000
69	G	69	LEU	0	0.012	0.000	17.856	-0.053	-0.053	0.000	0.000	0.000	0.000
70	G	70	ILE	0	0.014	-0.005	18.365	-0.034	-0.034	0.000	0.000	0.000	0.000
71	G	71	GLY	0	0.044	0.019	18.022	-0.008	-0.008	0.000	0.000	0.000	0.000
72	G	72	CYS	0	-0.045	-0.018	14.091	-0.062	-0.062	0.000	0.000	0.000	0.000
73	G	73	LEU	0	-0.042	-0.009	13.965	-0.065	-0.065	0.000	0.000	0.000	0.000
74	G	74	VAL	0	0.010	0.013	16.484	0.008	0.008	0.000	0.000	0.000	0.000
75	G	75	GLY	0	0.009	0.009	13.037	0.013	0.013	0.000	0.000	0.000	0.000
76	G	76	LEU	0	0.002	-0.007	8.841	-0.062	-0.062	0.000	0.000	0.000	0.000
77	G	77	GLY	0	0.017	0.003	12.104	0.028	0.028	0.000	0.000	0.000	0.000
78	G	78	THR	0	-0.030	-0.012	14.756	0.031	0.031	0.000	0.000	0.000	0.000
79	G	79	LEU	0	0.048	0.032	7.931	-0.003	-0.003	0.000	0.000	0.000	0.000
80	G	80	ALA	0	-0.056	-0.034	11.887	0.021	0.021	0.000	0.000	0.000	0.000
81	G	81	SER	0	-0.073	-0.052	13.318	0.060	0.060	0.000	0.000	0.000	0.000
82	G	82	ASN	0	-0.043	-0.023	13.774	0.057	0.057	0.000	0.000	0.000	0.000
83	G	83	SER	0	-0.028	-0.014	13.886	0.040	0.040	0.000	0.000	0.000	0.000
84	G	84	GLU	-1	-0.753	-0.848	9.326	-0.314	-0.314	0.000	0.000	0.000	0.000
85	G	85	LEU	0	-0.028	-0.020	6.965	-0.084	-0.084	0.000	0.000	0.000	0.000
86	G	86	THR	0	0.000	-0.008	8.461	-0.089	-0.089	0.000	0.000	0.000	0.000
87	G	87	ILE	0	0.036	0.019	8.875	0.019	0.019	0.000	0.000	0.000	0.000
88	G	88	MET	0	-0.012	0.003	3.735	-1.334	-0.793	0.115	-0.181	-0.474	-0.002
89	G	89	ARG	1	0.826	0.893	6.245	0.728	0.728	0.000	0.000	0.000	0.000
90	G	90	ALA	0	-0.029	-0.003	7.950	0.119	0.119	0.000	0.000	0.000	0.000
91	G	91	ALA	0	-0.001	0.014	7.248	0.069	0.069	0.000	0.000	0.000	0.000
92	G	92	GLY	0	0.019	0.014	8.500	0.212	0.212	0.000	0.000	0.000	0.000
93	G	93	VAL	0	-0.070	-0.027	2.467	-0.839	-0.409	1.603	-0.300	-1.733	-0.003
94	G	94	SER	0	0.047	0.015	5.347	-0.457	-0.421	-0.001	-0.002	-0.033	0.000
95	G	95	LEU	0	0.061	0.019	5.758	-0.420	-0.420	0.000	0.000	0.000	0.000
96	G	96	SER	0	0.034	0.009	7.921	-0.068	-0.068	0.000	0.000	0.000	0.000
97	G	97	ARG	1	0.789	0.872	2.262	1.321	2.766	1.610	-0.591	-2.464	0.000
98	G	98	ILE	0	0.056	0.028	4.097	-0.749	-0.525	0.000	-0.027	-0.196	0.000
99	G	99	VAL	0	0.031	0.013	5.218	0.094	0.098	-0.001	-0.001	-0.001	0.000
100	G	100	TRP	0	0.039	0.010	6.593	0.086	0.086	0.000	0.000	0.000	0.000
101	G	101	ALA	0	-0.036	-0.026	4.354	0.001	0.067	-0.001	-0.008	-0.057	0.000
102	G	102	VAL	0	-0.007	0.001	6.510	0.267	0.267	0.000	0.000	0.000	0.000
103	G	103	MET	0	0.003	0.007	9.678	0.161	0.161	0.000	0.000	0.000	0.000
104	G	104	LYS	1	0.854	0.927	6.213	1.738	1.738	0.000	0.000	0.000	0.000
105	G	105	PRO	0	0.001	0.010	10.375	0.116	0.116	0.000	0.000	0.000	0.000
106	G	106	MET	0	0.021	0.032	13.391	0.081	0.081	0.000	0.000	0.000	0.000
107	G	107	LEU	0	-0.003	-0.011	14.417	0.059	0.059	0.000	0.000	0.000	0.000
108	G	108	VAL	0	0.003	0.002	14.884	0.052	0.052	0.000	0.000	0.000	0.000
109	G	109	LEU	0	0.000	-0.006	16.804	0.045	0.045	0.000	0.000	0.000	0.000
110	G	110	MET	0	-0.015	0.005	19.323	0.032	0.032	0.000	0.000	0.000	0.000
111	G	111	LEU	0	-0.022	-0.011	18.844	0.026	0.026	0.000	0.000	0.000	0.000
112	G	112	ALA	0	0.001	-0.003	21.513	0.025	0.025	0.000	0.000	0.000	0.000
113	G	113	GLY	0	0.027	0.007	23.031	0.020	0.020	0.000	0.000	0.000	0.000
114	G	114	ILE	0	-0.001	-0.006	24.881	0.016	0.016	0.000	0.000	0.000	0.000
115	G	115	LEU	0	-0.017	0.015	25.261	0.014	0.014	0.000	0.000	0.000	0.000
116	G	116	VAL	0	-0.013	-0.009	26.844	0.013	0.013	0.000	0.000	0.000	0.000
117	G	117	GLY	0	0.033	0.012	28.709	0.009	0.009	0.000	0.000	0.000	0.000
118	G	118	GLU	-1	-0.835	-0.904	30.542	-0.100	-0.100	0.000	0.000	0.000	0.000
119	G	119	TYR	0	-0.027	-0.022	30.510	0.008	0.008	0.000	0.000	0.000	0.000
120	G	120	VAL	0	0.005	0.007	32.563	0.008	0.008	0.000	0.000	0.000	0.000
121	G	121	ALA	0	-0.005	0.036	33.194	0.006	0.006	0.000	0.000	0.000	0.000
122	G	122	PRO	0	0.017	0.014	35.067	0.005	0.005	0.000	0.000	0.000	0.000
123	G	123	TRP	0	-0.022	-0.004	36.311	0.004	0.004	0.000	0.000	0.000	0.000
124	G	124	THR	0	-0.030	-0.037	36.782	0.003	0.003	0.000	0.000	0.000	0.000
125	G	125	GLU	-1	-0.723	-0.840	38.348	-0.086	-0.086	0.000	0.000	0.000	0.000
126	G	126	ASN	0	-0.013	-0.006	40.193	0.004	0.004	0.000	0.000	0.000	0.000
127	G	127	ILE	0	-0.022	-0.003	42.408	0.004	0.004	0.000	0.000	0.000	0.000
128	G	128	ALA	0	-0.012	-0.001	41.614	0.003	0.003	0.000	0.000	0.000	0.000
129	G	129	GLN	0	-0.015	-0.024	41.993	0.006	0.006	0.000	0.000	0.000	0.000
130	G	130	SER	0	-0.035	-0.020	45.599	0.003	0.003	0.000	0.000	0.000	0.000
131	G	131	GLY	0	-0.023	-0.013	47.492	0.003	0.003	0.000	0.000	0.000	0.000
132	G	132	ARG	1	0.905	0.946	45.772	0.064	0.064	0.000	0.000	0.000	0.000
133	G	133	ALA	0	-0.003	0.002	48.898	0.002	0.002	0.000	0.000	0.000	0.000
134	G	134	LEU	0	-0.069	-0.038	51.040	0.002	0.002	0.000	0.000	0.000	0.000
135	G	135	ALA	0	0.002	0.006	51.928	0.002	0.002	0.000	0.000	0.000	0.000
136	G	136	GLN	0	-0.016	-0.001	50.215	0.001	0.001	0.000	0.000	0.000	0.000
137	G	137	GLY	0	0.028	0.011	53.828	0.001	0.001	0.000	0.000	0.000	0.000
138	G	138	GLY	0	0.002	0.019	55.279	-0.001	-0.001	0.000	0.000	0.000	0.000
139	G	139	GLY	0	-0.084	-0.051	56.274	0.001	0.001	0.000	0.000	0.000	0.000
140	G	140	ASP	-1	-0.807	-0.896	58.825	-0.036	-0.036	0.000	0.000	0.000	0.000
141	G	141	SER	0	-0.026	-0.013	60.436	0.000	0.000	0.000	0.000	0.000	0.000
142	G	142	GLN	0	-0.076	-0.036	60.349	-0.001	-0.001	0.000	0.000	0.000	0.000
143	G	143	SER	0	-0.007	-0.020	54.465	0.000	0.000	0.000	0.000	0.000	0.000
144	G	144	SER	0	0.063	0.040	52.560	0.000	0.000	0.000	0.000	0.000	0.000
145	G	145	LYS	1	0.942	0.972	45.069	0.073	0.073	0.000	0.000	0.000	0.000
146	G	146	ARG	1	0.828	0.895	49.536	0.059	0.059	0.000	0.000	0.000	0.000
147	G	147	GLY	0	0.082	0.062	53.768	-0.001	-0.001	0.000	0.000	0.000	0.000
148	G	148	LEU	0	-0.026	0.002	56.201	0.000	0.000	0.000	0.000	0.000	0.000
149	G	149	TRP	0	0.031	0.010	57.967	0.002	0.002	0.000	0.000	0.000	0.000
150	G	150	HIS	0	0.001	-0.001	61.708	-0.001	-0.001	0.000	0.000	0.000	0.000
151	G	151	ARG	1	0.897	0.944	63.944	0.033	0.033	0.000	0.000	0.000	0.000
152	G	152	GLN	0	0.048	0.034	67.485	-0.001	-0.001	0.000	0.000	0.000	0.000
153	G	153	GLY	0	0.011	-0.003	69.192	0.001	0.001	0.000	0.000	0.000	0.000
154	G	154	ARG	1	0.921	0.961	72.870	0.025	0.025	0.000	0.000	0.000	0.000
155	G	155	GLU	-1	-0.775	-0.851	68.396	-0.031	-0.031	0.000	0.000	0.000	0.000
156	G	156	TYR	0	-0.015	-0.020	68.184	-0.001	-0.001	0.000	0.000	0.000	0.000
157	G	157	ILE	0	-0.020	-0.004	62.480	0.001	0.001	0.000	0.000	0.000	0.000
158	G	158	HIS	0	0.021	0.015	59.058	-0.002	-0.002	0.000	0.000	0.000	0.000
159	G	159	ILE	0	-0.028	-0.010	56.365	0.001	0.001	0.000	0.000	0.000	0.000
160	G	160	ASN	0	0.013	-0.006	55.975	-0.001	-0.001	0.000	0.000	0.000	0.000
161	G	161	ALA	0	-0.010	-0.010	51.346	-0.002	-0.002	0.000	0.000	0.000	0.000
162	G	162	VAL	0	0.023	0.021	51.428	0.002	0.002	0.000	0.000	0.000	0.000
163	G	163	GLN	0	0.036	0.011	46.979	-0.003	-0.003	0.000	0.000	0.000	0.000
164	G	164	PRO	0	-0.015	-0.023	44.869	0.002	0.002	0.000	0.000	0.000	0.000
165	G	165	ASN	0	-0.057	-0.020	44.758	-0.001	-0.001	0.000	0.000	0.000	0.000
166	G	166	GLY	0	0.043	0.034	48.195	0.002	0.002	0.000	0.000	0.000	0.000
167	G	167	VAL	0	-0.049	-0.011	50.564	0.002	0.002	0.000	0.000	0.000	0.000
168	G	168	LEU	0	-0.017	0.006	52.817	-0.002	-0.002	0.000	0.000	0.000	0.000
169	G	169	TYR	0	0.000	-0.025	50.349	0.003	0.003	0.000	0.000	0.000	0.000
170	G	170	GLY	0	0.001	0.001	55.763	-0.001	-0.001	0.000	0.000	0.000	0.000
171	G	171	VAL	0	0.025	0.021	58.749	-0.001	-0.001	0.000	0.000	0.000	0.000
172	G	172	THR	0	-0.021	-0.012	61.172	0.002	0.002	0.000	0.000	0.000	0.000
173	G	173	ARG	1	0.827	0.880	64.553	0.030	0.030	0.000	0.000	0.000	0.000
174	G	174	TYR	0	-0.011	0.022	66.481	0.002	0.002	0.000	0.000	0.000	0.000
175	G	175	ARG	1	0.802	0.877	70.554	0.025	0.025	0.000	0.000	0.000	0.000
176	G	176	PHE	0	-0.015	-0.008	72.591	0.001	0.001	0.000	0.000	0.000	0.000
177	G	177	ASP	-1	-0.787	-0.892	76.744	-0.023	-0.023	0.000	0.000	0.000	0.000
178	G	178	GLU	-1	-0.903	-0.964	79.556	-0.024	-0.024	0.000	0.000	0.000	0.000
179	G	179	GLN	0	-0.031	-0.012	81.565	0.000	0.000	0.000	0.000	0.000	0.000
180	G	180	ARG	1	0.802	0.888	78.628	0.025	0.025	0.000	0.000	0.000	0.000
181	G	181	GLY	0	0.052	0.043	79.401	0.000	0.000	0.000	0.000	0.000	0.000
182	G	182	LEU	0	-0.014	-0.014	74.090	0.000	0.000	0.000	0.000	0.000	0.000
183	G	183	GLU	-1	-0.798	-0.882	77.024	-0.024	-0.024	0.000	0.000	0.000	0.000
184	G	184	SER	0	-0.046	-0.037	73.748	0.000	0.000	0.000	0.000	0.000	0.000
185	G	185	ALA	0	0.028	0.042	71.151	-0.001	-0.001	0.000	0.000	0.000	0.000
186	G	186	SER	0	-0.038	-0.039	69.232	0.001	0.001	0.000	0.000	0.000	0.000
187	G	187	PHE	0	0.025	0.014	60.549	-0.001	-0.001	0.000	0.000	0.000	0.000
188	G	188	ALA	0	0.057	0.032	62.641	0.001	0.001	0.000	0.000	0.000	0.000
189	G	189	LYS	1	0.853	0.927	58.679	0.030	0.030	0.000	0.000	0.000	0.000
190	G	190	ARG	1	0.850	0.911	55.079	0.036	0.036	0.000	0.000	0.000	0.000
191	G	191	ALA	0	-0.007	0.003	57.130	0.002	0.002	0.000	0.000	0.000	0.000
192	G	192	ARG	1	0.849	0.908	52.708	0.039	0.039	0.000	0.000	0.000	0.000
193	G	193	PHE	0	0.057	0.023	56.042	0.001	0.001	0.000	0.000	0.000	0.000
194	G	194	GLU	-1	-0.838	-0.918	56.573	-0.039	-0.039	0.000	0.000	0.000	0.000
195	G	195	THR	0	-0.050	-0.018	58.049	0.001	0.001	0.000	0.000	0.000	0.000
196	G	196	ASP	-1	-0.920	-0.962	59.398	-0.032	-0.032	0.000	0.000	0.000	0.000
197	G	197	HIS	0	-0.033	-0.010	62.380	0.001	0.001	0.000	0.000	0.000	0.000
198	G	198	TRP	0	0.011	-0.003	56.080	-0.001	-0.001	0.000	0.000	0.000	0.000
199	G	199	GLN	0	-0.052	-0.028	60.422	0.003	0.003	0.000	0.000	0.000	0.000
200	G	200	LEU	0	-0.019	-0.014	60.653	-0.002	-0.002	0.000	0.000	0.000	0.000
201	G	201	GLU	-1	-0.713	-0.833	57.466	-0.037	-0.037	0.000	0.000	0.000	0.000
202	G	202	GLU	-1	-0.874	-0.921	60.294	-0.031	-0.031	0.000	0.000	0.000	0.000
203	G	203	VAL	0	0.047	0.032	63.181	0.000	0.000	0.000	0.000	0.000	0.000
204	G	204	THR	0	-0.051	-0.026	65.958	0.001	0.001	0.000	0.000	0.000	0.000
205	G	205	THR	0	-0.063	-0.043	68.706	-0.001	-0.001	0.000	0.000	0.000	0.000
206	G	206	THR	0	0.010	-0.009	71.698	0.001	0.001	0.000	0.000	0.000	0.000
207	G	207	LEU	0	-0.001	0.006	74.217	0.000	0.000	0.000	0.000	0.000	0.000
208	G	208	LEU	0	0.002	0.003	77.709	0.001	0.001	0.000	0.000	0.000	0.000
209	G	209	HIS	0	-0.013	-0.016	81.197	0.000	0.000	0.000	0.000	0.000	0.000
210	G	210	PRO	0	0.043	0.021	83.779	0.000	0.000	0.000	0.000	0.000	0.000
211	G	211	ARG	1	0.852	0.886	80.946	0.020	0.020	0.000	0.000	0.000	0.000
212	G	212	GLU	-1	-0.762	-0.859	80.922	-0.020	-0.020	0.000	0.000	0.000	0.000
213	G	213	LYS	1	0.710	0.874	77.219	0.022	0.022	0.000	0.000	0.000	0.000
214	G	214	ARG	1	0.993	0.993	78.417	0.019	0.019	0.000	0.000	0.000	0.000
215	G	215	SER	0	0.012	0.013	74.508	0.000	0.000	0.000	0.000	0.000	0.000
216	G	216	GLU	-1	-0.826	-0.880	73.416	-0.023	-0.023	0.000	0.000	0.000	0.000
217	G	217	VAL	0	-0.005	-0.020	68.329	-0.001	-0.001	0.000	0.000	0.000	0.000
218	G	218	VAL	0	0.020	0.015	68.209	0.001	0.001	0.000	0.000	0.000	0.000
219	G	219	LYS	1	0.846	0.893	63.403	0.027	0.027	0.000	0.000	0.000	0.000
220	G	220	LEU	0	-0.009	-0.002	63.605	-0.001	-0.001	0.000	0.000	0.000	0.000
221	G	221	PRO	0	0.044	0.020	63.391	0.000	0.000	0.000	0.000	0.000	0.000
222	G	222	THR	0	0.001	-0.018	65.481	0.001	0.001	0.000	0.000	0.000	0.000
223	G	223	GLU	-1	-0.866	-0.909	65.997	-0.029	-0.029	0.000	0.000	0.000	0.000
224	G	224	ARG	1	0.926	0.948	67.620	0.027	0.027	0.000	0.000	0.000	0.000
225	G	225	TRP	0	-0.110	-0.069	60.931	0.000	0.000	0.000	0.000	0.000	0.000
226	G	226	ASP	-1	-0.867	-0.925	65.595	-0.032	-0.032	0.000	0.000	0.000	0.000
227	G	227	ALA	0	-0.058	-0.022	64.890	-0.001	-0.001	0.000	0.000	0.000	0.000
228	G	228	GLN	0	0.044	0.009	60.679	-0.002	-0.002	0.000	0.000	0.000	0.000
229	G	229	LEU	0	-0.027	-0.010	58.763	-0.001	-0.001	0.000	0.000	0.000	0.000
230	G	230	SER	0	0.035	0.028	58.239	-0.002	-0.002	0.000	0.000	0.000	0.000
231	G	231	PRO	0	0.099	0.030	53.261	-0.001	-0.001	0.000	0.000	0.000	0.000
232	G	232	GLN	0	0.002	-0.003	53.129	-0.003	-0.003	0.000	0.000	0.000	0.000
233	G	233	LEU	0	0.004	0.017	53.785	-0.001	-0.001	0.000	0.000	0.000	0.000
234	G	234	LEU	0	0.034	0.030	53.316	-0.001	-0.001	0.000	0.000	0.000	0.000
235	G	235	ASN	0	0.059	0.048	48.204	-0.004	-0.004	0.000	0.000	0.000	0.000
236	G	236	THR	0	-0.075	-0.042	49.872	-0.002	-0.002	0.000	0.000	0.000	0.000
237	G	237	VAL	0	-0.016	-0.019	51.844	0.000	0.000	0.000	0.000	0.000	0.000
238	G	238	VAL	0	-0.034	0.009	47.100	0.000	0.000	0.000	0.000	0.000	0.000
239	G	239	MET	0	-0.052	-0.020	42.448	0.000	0.000	0.000	0.000	0.000	0.000
240	G	240	GLU	-1	-0.789	-0.878	41.519	-0.088	-0.088	0.000	0.000	0.000	0.000
241	G	241	PRO	0	-0.013	-0.013	38.869	-0.001	-0.001	0.000	0.000	0.000	0.000
242	G	242	GLU	-1	-0.847	-0.911	36.787	-0.103	-0.103	0.000	0.000	0.000	0.000
243	G	243	ALA	0	0.065	0.039	36.681	-0.005	-0.005	0.000	0.000	0.000	0.000
244	G	244	LEU	0	-0.034	-0.004	38.643	0.001	0.001	0.000	0.000	0.000	0.000
245	G	245	SER	0	0.040	0.010	35.925	-0.006	-0.006	0.000	0.000	0.000	0.000
246	G	246	ILE	0	0.005	0.008	30.499	0.002	0.002	0.000	0.000	0.000	0.000
247	G	247	SER	0	-0.015	-0.039	34.764	0.004	0.004	0.000	0.000	0.000	0.000
248	G	248	GLY	0	0.026	0.010	36.806	0.004	0.004	0.000	0.000	0.000	0.000
249	G	249	LEU	0	-0.025	-0.014	35.931	0.004	0.004	0.000	0.000	0.000	0.000
250	G	250	TRP	0	-0.002	-0.001	36.469	0.005	0.005	0.000	0.000	0.000	0.000
251	G	251	GLN	0	-0.002	-0.005	38.892	0.005	0.005	0.000	0.000	0.000	0.000
252	G	252	TYR	0	-0.010	-0.015	42.195	0.004	0.004	0.000	0.000	0.000	0.000
253	G	253	ILE	0	-0.041	-0.031	38.634	0.002	0.002	0.000	0.000	0.000	0.000
254	G	254	HIS	0	0.037	0.021	39.987	0.003	0.003	0.000	0.000	0.000	0.000
255	G	255	TYR	0	0.007	0.023	44.669	0.003	0.003	0.000	0.000	0.000	0.000
256	G	256	LEU	0	-0.011	-0.021	45.438	0.003	0.003	0.000	0.000	0.000	0.000
257	G	257	ALA	0	-0.010	0.005	45.999	0.001	0.001	0.000	0.000	0.000	0.000
258	G	258	ASP	-1	-0.913	-0.949	48.113	-0.058	-0.058	0.000	0.000	0.000	0.000
259	G	259	GLN	0	-0.125	-0.057	50.690	0.004	0.004	0.000	0.000	0.000	0.000
260	G	260	GLY	0	-0.010	0.002	51.782	0.001	0.001	0.000	0.000	0.000	0.000
261	G	261	LEU	0	-0.063	-0.021	49.630	0.000	0.000	0.000	0.000	0.000	0.000
262	G	262	ASN	0	0.013	0.003	46.811	-0.001	-0.001	0.000	0.000	0.000	0.000
263	G	263	ASN	0	0.042	-0.004	43.342	-0.002	-0.002	0.000	0.000	0.000	0.000
264	G	264	ASN	0	-0.009	-0.022	41.119	-0.007	-0.007	0.000	0.000	0.000	0.000
265	G	265	ARG	1	0.862	0.903	39.890	0.080	0.080	0.000	0.000	0.000	0.000
266	G	266	TYR	0	-0.008	-0.021	39.204	-0.007	-0.007	0.000	0.000	0.000	0.000
267	G	267	TRP	0	0.061	0.029	36.332	-0.008	-0.008	0.000	0.000	0.000	0.000
268	G	268	LEU	0	-0.003	0.016	34.580	-0.008	-0.008	0.000	0.000	0.000	0.000
269	G	269	ALA	0	0.011	0.019	34.204	-0.010	-0.010	0.000	0.000	0.000	0.000
270	G	270	PHE	0	0.007	0.009	33.563	-0.007	-0.007	0.000	0.000	0.000	0.000
271	G	271	TRP	0	0.033	-0.003	30.941	-0.013	-0.013	0.000	0.000	0.000	0.000
272	G	272	THR	0	-0.032	-0.037	29.781	-0.013	-0.013	0.000	0.000	0.000	0.000
273	G	273	LYS	1	0.809	0.904	28.813	0.107	0.107	0.000	0.000	0.000	0.000
274	G	274	VAL	0	-0.017	-0.005	28.323	-0.012	-0.012	0.000	0.000	0.000	0.000
275	G	275	LEU	0	-0.022	-0.021	25.783	-0.016	-0.016	0.000	0.000	0.000	0.000
276	G	276	GLN	0	0.085	0.058	24.715	-0.023	-0.023	0.000	0.000	0.000	0.000
277	G	277	PRO	0	0.000	0.002	20.687	-0.022	-0.022	0.000	0.000	0.000	0.000
278	G	278	LEU	0	0.005	0.009	20.132	-0.040	-0.040	0.000	0.000	0.000	0.000
279	G	279	VAL	0	0.039	0.022	20.783	-0.024	-0.024	0.000	0.000	0.000	0.000
280	G	280	THR	0	-0.014	-0.021	19.903	-0.004	-0.004	0.000	0.000	0.000	0.000
281	G	281	ALA	0	0.023	-0.008	16.596	-0.029	-0.029	0.000	0.000	0.000	0.000
282	G	282	ALA	0	-0.027	-0.014	16.931	-0.044	-0.044	0.000	0.000	0.000	0.000
283	G	283	LEU	0	0.032	0.026	19.191	-0.007	-0.007	0.000	0.000	0.000	0.000
284	G	284	VAL	0	-0.004	-0.010	15.195	-0.005	-0.005	0.000	0.000	0.000	0.000
285	G	285	LEU	0	-0.029	0.009	13.748	-0.047	-0.047	0.000	0.000	0.000	0.000
286	G	286	MET	0	-0.001	0.021	15.559	-0.008	-0.008	0.000	0.000	0.000	0.000
287	G	287	ALA	0	0.018	0.006	17.973	-0.001	-0.001	0.000	0.000	0.000	0.000
288	G	288	ILE	0	-0.005	-0.011	11.292	-0.002	-0.002	0.000	0.000	0.000	0.000
289	G	289	SER	0	-0.023	-0.036	14.260	-0.027	-0.027	0.000	0.000	0.000	0.000
290	G	290	PHE	0	-0.044	-0.007	15.125	0.030	0.030	0.000	0.000	0.000	0.000
291	G	291	ILE	0	-0.017	0.003	17.445	0.019	0.019	0.000	0.000	0.000	0.000
292	G	292	PHE	0	-0.018	-0.021	12.634	0.013	0.013	0.000	0.000	0.000	0.000
293	G	293	GLY	0	0.044	0.051	13.416	-0.051	-0.051	0.000	0.000	0.000	0.000
294	G	294	PRO	0	-0.004	-0.013	14.967	0.008	0.008	0.000	0.000	0.000	0.000
295	G	295	LEU	0	0.019	0.004	13.481	-0.026	-0.026	0.000	0.000	0.000	0.000
296	G	296	ARG	1	0.892	0.967	16.550	0.213	0.213	0.000	0.000	0.000	0.000
297	G	297	SER	0	0.054	0.027	18.393	-0.024	-0.024	0.000	0.000	0.000	0.000
298	G	298	VAL	0	-0.053	-0.033	18.903	0.019	0.019	0.000	0.000	0.000	0.000
299	G	299	THR	0	0.070	0.034	19.238	-0.027	-0.027	0.000	0.000	0.000	0.000
300	G	300	LEU	0	0.076	0.040	18.126	-0.011	-0.011	0.000	0.000	0.000	0.000
301	G	301	GLY	0	0.048	0.031	20.491	-0.008	-0.008	0.000	0.000	0.000	0.000
302	G	302	GLN	0	0.066	0.034	23.353	-0.008	-0.008	0.000	0.000	0.000	0.000
303	G	303	ARG	1	0.853	0.927	16.275	0.348	0.348	0.000	0.000	0.000	0.000
304	G	304	ILE	0	0.047	0.025	20.576	-0.014	-0.014	0.000	0.000	0.000	0.000
305	G	305	PHE	0	0.012	0.010	22.121	0.000	0.000	0.000	0.000	0.000	0.000
306	G	306	THR	0	-0.011	-0.034	22.518	-0.004	-0.004	0.000	0.000	0.000	0.000
307	G	307	GLY	0	0.037	0.006	21.580	-0.001	-0.001	0.000	0.000	0.000	0.000
308	G	308	VAL	0	0.002	0.001	22.323	0.001	0.001	0.000	0.000	0.000	0.000
309	G	309	LEU	0	-0.005	0.005	25.501	0.009	0.009	0.000	0.000	0.000	0.000
310	G	310	VAL	0	-0.011	-0.005	22.082	0.006	0.006	0.000	0.000	0.000	0.000
311	G	311	GLY	0	0.016	0.002	24.763	0.002	0.002	0.000	0.000	0.000	0.000
312	G	312	PHE	0	0.010	-0.003	25.506	0.007	0.007	0.000	0.000	0.000	0.000
313	G	313	VAL	0	-0.008	0.008	28.148	0.010	0.010	0.000	0.000	0.000	0.000
314	G	314	PHE	0	0.015	-0.017	24.316	0.005	0.005	0.000	0.000	0.000	0.000
315	G	315	ARG	1	0.858	0.927	28.121	0.153	0.153	0.000	0.000	0.000	0.000
316	G	316	ILE	0	0.054	0.015	30.131	0.007	0.007	0.000	0.000	0.000	0.000
317	G	317	ALA	0	-0.013	0.001	30.138	0.007	0.007	0.000	0.000	0.000	0.000
318	G	318	GLN	0	-0.051	-0.037	29.794	-0.001	-0.001	0.000	0.000	0.000	0.000
319	G	319	ASP	-1	-0.820	-0.896	32.096	-0.137	-0.137	0.000	0.000	0.000	0.000
320	G	320	LEU	0	-0.010	0.008	35.160	0.009	0.009	0.000	0.000	0.000	0.000
321	G	321	LEU	0	-0.017	-0.007	32.325	0.005	0.005	0.000	0.000	0.000	0.000
322	G	322	GLY	0	0.003	0.012	35.488	0.003	0.003	0.000	0.000	0.000	0.000
323	G	323	PRO	0	0.006	-0.011	36.445	0.005	0.005	0.000	0.000	0.000	0.000
324	G	324	SER	0	-0.005	-0.019	38.746	0.003	0.003	0.000	0.000	0.000	0.000
325	G	325	SER	0	0.007	0.000	37.087	0.002	0.002	0.000	0.000	0.000	0.000
326	G	326	LEU	0	-0.047	-0.026	38.170	0.001	0.001	0.000	0.000	0.000	0.000
327	G	327	VAL	0	-0.024	-0.003	41.791	0.004	0.004	0.000	0.000	0.000	0.000
328	G	328	PHE	0	-0.053	-0.030	41.927	0.004	0.004	0.000	0.000	0.000	0.000
329	G	329	ASP	-1	-0.902	-0.935	43.245	-0.083	-0.083	0.000	0.000	0.000	0.000
330	G	330	PHE	0	-0.009	0.010	38.336	0.000	0.000	0.000	0.000	0.000	0.000
331	G	331	PRO	0	0.030	0.004	37.146	-0.001	-0.001	0.000	0.000	0.000	0.000
332	G	332	PRO	0	0.038	0.004	36.502	-0.008	-0.008	0.000	0.000	0.000	0.000
333	G	333	LEU	0	-0.033	0.008	30.222	-0.007	-0.007	0.000	0.000	0.000	0.000
334	G	334	LEU	0	0.028	-0.005	31.662	-0.012	-0.012	0.000	0.000	0.000	0.000
335	G	335	ALA	0	0.029	0.026	32.111	-0.007	-0.007	0.000	0.000	0.000	0.000
336	G	336	VAL	0	-0.002	-0.004	29.071	-0.005	-0.005	0.000	0.000	0.000	0.000
337	G	337	VAL	0	0.019	0.001	27.083	-0.015	-0.015	0.000	0.000	0.000	0.000
338	G	338	ILE	0	0.014	0.032	27.170	-0.015	-0.015	0.000	0.000	0.000	0.000
339	G	339	PRO	0	0.019	0.010	27.816	-0.011	-0.011	0.000	0.000	0.000	0.000
340	G	340	ALA	0	0.028	0.012	23.847	-0.015	-0.015	0.000	0.000	0.000	0.000
341	G	341	SER	0	-0.016	-0.029	23.111	-0.027	-0.027	0.000	0.000	0.000	0.000
342	G	342	ILE	0	-0.024	0.000	23.714	-0.012	-0.012	0.000	0.000	0.000	0.000
343	G	343	CYS	0	-0.016	-0.002	21.639	-0.005	-0.005	0.000	0.000	0.000	0.000
344	G	344	ALA	0	0.021	0.005	19.219	-0.027	-0.027	0.000	0.000	0.000	0.000
345	G	345	LEU	0	-0.003	-0.011	19.100	-0.028	-0.028	0.000	0.000	0.000	0.000
346	G	346	ALA	0	0.025	0.020	20.905	-0.003	-0.003	0.000	0.000	0.000	0.000
347	G	347	GLY	0	0.034	0.011	17.498	-0.005	-0.005	0.000	0.000	0.000	0.000
348	G	348	VAL	0	-0.026	-0.015	16.228	-0.034	-0.034	0.000	0.000	0.000	0.000
349	G	349	TRP	0	0.020	0.007	17.241	-0.007	-0.007	0.000	0.000	0.000	0.000
350	G	350	LEU	0	-0.015	-0.013	17.572	0.008	0.008	0.000	0.000	0.000	0.000
351	G	351	LEU	0	-0.071	-0.040	11.409	-0.019	-0.019	0.000	0.000	0.000	0.000
352	G	352	ARG	1	0.858	0.944	12.513	0.427	0.427	0.000	0.000	0.000	0.000
353	G	353	ARG	1	0.955	1.003	17.047	0.266	0.266	0.000	0.000	0.000	0.000
354	G	354	ALA	0	-0.061	-0.032	14.954	0.020	0.020	0.000	0.000	0.000	0.000

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