FMO DATABASE

FMODB ID: 7GV1K

Calculation Name: 1PV5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1PV5

Chain ID: A

ChEMBL ID:

UniProt ID: P96719

Base Structure: X-ray

Registration Date: 2023-06-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	261
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3689271.109299
FMO2-HF: Nuclear repulsion	3582123.442753
FMO2-HF: Total energy	-107147.666546
FMO2-MP2: Total energy	-107458.643978

3D Structure Molmil

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.
-7.132	-4.777	6.381	-2.788	-5.948	-0.008

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 : -0.029 / q_NPA : -0.021

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	HIS	0	-0.027	-0.035	3.195	-0.996	1.276	0.091	-1.122	-1.241	0.000
4	A	4	LEU	0	0.069	0.041	5.569	0.509	0.509	0.000	0.000	0.000	0.000
5	A	5	PRO	0	0.080	0.068	7.364	0.272	0.272	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.893	-0.956	10.554	0.632	0.632	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.753	0.859	11.488	0.026	0.026	0.000	0.000	0.000	0.000
8	A	8	MET	0	0.069	0.052	10.426	0.026	0.026	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.735	0.865	7.047	-0.388	-0.388	0.000	0.000	0.000	0.000
10	A	10	PRO	0	-0.052	-0.032	7.757	0.426	0.426	0.000	0.000	0.000	0.000
11	A	11	TYR	0	-0.014	-0.023	9.996	0.000	0.000	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.852	0.916	2.888	-3.711	-3.940	6.292	-1.647	-4.416	-0.008
13	A	13	ASP	-1	-0.875	-0.927	7.470	0.290	0.290	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.000	0.007	8.266	-0.159	-0.159	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.064	0.033	8.517	-0.100	-0.100	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.835	-0.900	4.586	0.134	0.332	-0.001	-0.016	-0.181	0.000
17	A	17	LYS	1	0.741	0.852	8.733	-0.547	-0.547	0.000	0.000	0.000	0.000
18	A	18	SER	0	-0.014	0.001	11.779	-0.058	-0.058	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.022	0.013	10.711	-0.051	-0.051	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.866	0.943	12.786	0.179	0.179	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.822	-0.904	14.194	-0.327	-0.327	0.000	0.000	0.000	0.000
22	A	22	TYR	0	-0.042	-0.041	13.496	0.035	0.035	0.000	0.000	0.000	0.000
23	A	23	VAL	0	-0.012	-0.014	17.380	-0.027	-0.027	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.973	0.998	16.590	0.553	0.553	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.034	-0.027	18.712	0.018	0.018	0.000	0.000	0.000	0.000
26	A	26	ASN	0	-0.019	-0.007	19.738	-0.051	-0.051	0.000	0.000	0.000	0.000
27	A	27	VAL	0	0.018	0.008	22.588	0.025	0.025	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.821	0.882	25.919	0.231	0.231	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.876	0.932	29.250	0.179	0.179	0.000	0.000	0.000	0.000
30	A	30	GLY	0	-0.054	-0.032	32.604	0.001	0.001	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.832	0.903	35.304	0.120	0.120	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.035	-0.029	33.454	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.033	0.018	36.320	0.008	0.008	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.803	0.866	37.594	0.074	0.074	0.000	0.000	0.000	0.000
35	A	35	TYR	0	-0.010	-0.025	37.469	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.813	-0.884	33.201	-0.130	-0.130	0.000	0.000	0.000	0.000
37	A	37	SER	0	-0.007	-0.005	28.947	0.008	0.008	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.788	0.900	31.045	0.116	0.116	0.000	0.000	0.000	0.000
39	A	39	ILE	0	0.041	0.022	27.985	0.002	0.002	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.082	0.032	31.915	0.003	0.003	0.000	0.000	0.000	0.000
41	A	41	GLY	0	-0.023	-0.012	35.572	0.000	0.000	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.890	-0.946	38.256	-0.092	-0.092	0.000	0.000	0.000	0.000
43	A	43	PRO	0	0.003	0.013	38.943	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	44	TYR	0	0.012	0.011	39.190	0.005	0.005	0.000	0.000	0.000	0.000
45	A	45	PHE	0	0.038	0.007	40.940	0.000	0.000	0.000	0.000	0.000	0.000
46	A	46	PRO	0	0.020	0.016	43.987	0.001	0.001	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.807	0.890	47.098	0.056	0.056	0.000	0.000	0.000	0.000
48	A	48	HIS	0	-0.096	-0.047	48.068	0.002	0.002	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.879	-0.926	45.768	-0.055	-0.055	0.000	0.000	0.000	0.000
50	A	50	THR	0	-0.048	-0.032	48.758	0.001	0.001	0.000	0.000	0.000	0.000
51	A	51	TYR	0	-0.036	-0.045	43.601	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	52	PRO	0	-0.004	0.007	42.339	0.003	0.003	0.000	0.000	0.000	0.000
53	A	53	THR	0	0.025	0.016	45.337	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.756	-0.861	45.431	-0.065	-0.065	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.864	-0.928	46.693	-0.053	-0.053	0.000	0.000	0.000	0.000
56	A	56	ASN	0	-0.078	-0.031	49.013	0.005	0.005	0.000	0.000	0.000	0.000
57	A	57	GLY	0	-0.041	-0.015	50.692	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	GLN	0	-0.067	-0.036	49.014	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	PRO	0	-0.045	-0.024	47.664	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	60	MET	0	-0.029	0.028	42.120	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.876	0.959	40.274	0.101	0.101	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.054	-0.021	36.398	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	63	LEU	0	0.019	0.013	32.837	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.037	0.010	30.985	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	65	GLN	0	-0.018	-0.005	32.569	0.018	0.018	0.000	0.000	0.000	0.000
66	A	66	ILE	0	0.035	0.019	27.682	-0.012	-0.012	0.000	0.000	0.000	0.000
67	A	67	ASN	0	-0.024	-0.014	30.891	0.012	0.012	0.000	0.000	0.000	0.000
68	A	68	PHE	0	0.037	0.001	27.977	-0.010	-0.010	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.041	-0.027	28.662	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	70	HIS	0	-0.101	-0.051	29.154	0.000	0.000	0.000	0.000	0.000	0.000
71	A	71	ILE	0	-0.015	-0.004	24.345	-0.018	-0.018	0.000	0.000	0.000	0.000
72	A	72	PRO	0	-0.045	-0.025	20.576	0.014	0.014	0.000	0.000	0.000	0.000
73	A	73	GLN	0	-0.022	-0.002	22.889	0.002	0.002	0.000	0.000	0.000	0.000
74	A	74	LEU	0	0.019	0.023	19.137	-0.015	-0.015	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.910	-0.952	21.111	-0.087	-0.087	0.000	0.000	0.000	0.000
76	A	76	GLY	0	-0.037	-0.019	23.687	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	77	TYR	0	-0.009	-0.012	23.019	0.004	0.004	0.000	0.000	0.000	0.000
78	A	78	PRO	0	-0.005	-0.001	27.476	0.004	0.004	0.000	0.000	0.000	0.000
79	A	79	SER	0	0.003	-0.007	29.033	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.019	-0.012	30.282	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.027	0.031	33.286	0.002	0.002	0.000	0.000	0.000	0.000
82	A	82	ILE	0	-0.055	-0.028	33.787	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.010	0.013	30.381	0.008	0.008	0.000	0.000	0.000	0.000
84	A	84	GLN	0	-0.039	-0.029	33.766	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	85	PHE	0	0.043	0.022	30.267	0.005	0.005	0.000	0.000	0.000	0.000
86	A	86	TYR	0	-0.026	-0.037	35.415	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	87	ILE	0	0.042	0.022	37.005	0.002	0.002	0.000	0.000	0.000	0.000
88	A	88	SER	0	-0.013	-0.042	39.871	0.001	0.001	0.000	0.000	0.000	0.000
89	A	89	VAL	0	-0.043	-0.021	41.742	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	90	HIS	0	-0.023	-0.023	43.825	0.000	0.000	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.780	-0.889	42.735	-0.076	-0.076	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.928	-0.940	43.180	-0.077	-0.077	0.000	0.000	0.000	0.000
93	A	93	VAL	0	-0.004	-0.003	39.679	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	94	TYR	0	0.031	0.017	35.615	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.045	0.003	38.061	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.079	-0.031	35.058	0.003	0.003	0.000	0.000	0.000	0.000
97	A	97	ASN	0	-0.056	-0.054	38.310	0.006	0.006	0.000	0.000	0.000	0.000
98	A	98	PHE	0	0.038	0.010	38.899	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.923	-0.948	40.030	-0.049	-0.049	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.813	-0.906	38.692	-0.053	-0.053	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.842	0.923	34.085	0.075	0.075	0.000	0.000	0.000	0.000
102	A	102	CYS	0	-0.031	0.011	35.851	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.837	-0.897	37.770	-0.051	-0.051	0.000	0.000	0.000	0.000
104	A	104	GLN	0	-0.020	0.011	38.468	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.816	0.906	41.455	0.053	0.053	0.000	0.000	0.000	0.000
106	A	106	ASN	0	-0.028	-0.037	42.796	0.002	0.002	0.000	0.000	0.000	0.000
107	A	107	PHE	0	0.046	0.027	36.738	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.748	0.857	39.048	0.073	0.073	0.000	0.000	0.000	0.000
109	A	109	VAL	0	0.006	0.009	34.390	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	110	ILE	0	-0.010	0.000	37.158	0.007	0.007	0.000	0.000	0.000	0.000
111	A	111	TYR	0	-0.002	-0.025	34.373	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.001	0.009	37.549	0.006	0.006	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.832	-0.906	37.405	-0.066	-0.066	0.000	0.000	0.000	0.000
114	A	114	ASN	0	-0.063	-0.035	38.479	0.000	0.000	0.000	0.000	0.000	0.000
115	A	115	ILE	0	-0.010	-0.006	38.278	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	116	VAL	0	0.007	-0.002	41.715	0.003	0.003	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.904	-0.952	44.352	-0.065	-0.065	0.000	0.000	0.000	0.000
118	A	118	ASN	0	-0.030	-0.019	45.336	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.783	-0.877	45.717	-0.075	-0.075	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.873	-0.933	47.770	-0.055	-0.055	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.958	-0.981	49.771	-0.048	-0.048	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.064	-0.008	43.957	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	123	VAL	0	-0.023	-0.008	46.698	0.002	0.002	0.000	0.000	0.000	0.000
124	A	124	SER	0	-0.020	-0.016	46.350	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.868	-0.905	48.029	-0.069	-0.069	0.000	0.000	0.000	0.000
126	A	126	PHE	0	0.051	0.005	44.515	0.001	0.001	0.000	0.000	0.000	0.000
127	A	127	SER	0	-0.075	-0.049	47.603	0.000	0.000	0.000	0.000	0.000	0.000
128	A	128	PHE	0	-0.058	-0.020	47.482	0.001	0.001	0.000	0.000	0.000	0.000
129	A	129	ILE	0	-0.048	-0.015	44.082	0.001	0.001	0.000	0.000	0.000	0.000
130	A	130	GLY	0	-0.016	-0.001	47.681	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	131	THR	0	-0.017	-0.014	46.546	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	132	GLY	0	0.046	0.027	46.182	0.004	0.004	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-1.017	-1.024	47.496	-0.066	-0.066	0.000	0.000	0.000	0.000
134	A	134	CYS	0	-0.041	-0.011	42.876	0.000	0.000	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.909	-0.948	40.002	-0.103	-0.103	0.000	0.000	0.000	0.000
136	A	136	PHE	0	-0.034	-0.024	36.966	0.001	0.001	0.000	0.000	0.000	0.000
137	A	137	PRO	0	0.027	0.021	34.096	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	138	ILE	0	-0.015	-0.006	31.652	-0.011	-0.011	0.000	0.000	0.000	0.000
139	A	139	LEU	0	-0.031	-0.010	34.655	0.008	0.008	0.000	0.000	0.000	0.000
140	A	140	SER	0	-0.069	-0.058	34.712	0.010	0.010	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.827	-0.868	34.641	-0.129	-0.129	0.000	0.000	0.000	0.000
142	A	142	ALA	0	0.042	0.009	30.317	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	143	ALA	0	-0.008	-0.004	30.624	0.003	0.003	0.000	0.000	0.000	0.000
144	A	144	VAL	0	0.017	0.016	25.589	-0.015	-0.015	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.848	-0.896	22.930	-0.292	-0.292	0.000	0.000	0.000	0.000
146	A	146	PRO	0	-0.018	0.005	22.281	-0.031	-0.031	0.000	0.000	0.000	0.000
147	A	147	VAL	0	-0.008	-0.013	16.252	0.009	0.009	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.810	0.888	15.996	0.238	0.238	0.000	0.000	0.000	0.000
149	A	149	SER	0	-0.069	-0.022	13.260	-0.081	-0.081	0.000	0.000	0.000	0.000
150	A	150	SER	0	-0.016	-0.026	10.512	0.102	0.102	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.767	-0.842	10.482	-0.693	-0.693	0.000	0.000	0.000	0.000
152	A	152	TRP	0	-0.033	-0.044	4.627	-0.101	0.013	-0.001	-0.003	-0.110	0.000
153	A	153	VAL	0	-0.016	-0.001	11.581	-0.030	-0.030	0.000	0.000	0.000	0.000
154	A	154	LEU	0	0.032	0.040	13.763	0.010	0.010	0.000	0.000	0.000	0.000
155	A	155	PRO	0	-0.019	-0.011	14.959	0.046	0.046	0.000	0.000	0.000	0.000
156	A	156	THR	0	0.017	0.014	17.834	0.011	0.011	0.000	0.000	0.000	0.000
157	A	157	ASP	-1	-0.774	-0.858	19.367	-0.128	-0.128	0.000	0.000	0.000	0.000
158	A	158	PHE	0	0.049	0.006	20.714	0.020	0.020	0.000	0.000	0.000	0.000
159	A	159	GLN	0	-0.056	-0.045	19.903	0.027	0.027	0.000	0.000	0.000	0.000
160	A	160	PHE	0	0.007	-0.002	14.424	0.031	0.031	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.720	-0.836	18.907	0.012	0.012	0.000	0.000	0.000	0.000
162	A	162	GLN	0	-0.124	-0.053	21.688	0.025	0.025	0.000	0.000	0.000	0.000
163	A	163	TYR	0	-0.071	-0.046	16.439	0.027	0.027	0.000	0.000	0.000	0.000
164	A	164	THR	0	-0.068	-0.044	16.448	0.044	0.044	0.000	0.000	0.000	0.000
165	A	165	GLY	0	-0.064	-0.017	18.925	0.020	0.020	0.000	0.000	0.000	0.000
166	A	166	MET	0	-0.070	-0.028	21.418	0.012	0.012	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.862	-0.932	22.561	0.014	0.014	0.000	0.000	0.000	0.000
168	A	168	THR	0	-0.007	-0.025	19.752	0.014	0.014	0.000	0.000	0.000	0.000
169	A	169	MET	0	-0.034	-0.013	22.021	0.005	0.005	0.000	0.000	0.000	0.000
170	A	170	GLU	-1	-0.984	-0.988	24.244	0.090	0.090	0.000	0.000	0.000	0.000
171	A	171	PHE	0	-0.033	-0.034	14.973	0.025	0.025	0.000	0.000	0.000	0.000
172	A	172	PHE	0	0.040	0.005	15.271	0.033	0.033	0.000	0.000	0.000	0.000
173	A	173	GLY	0	0.104	0.076	19.897	0.011	0.011	0.000	0.000	0.000	0.000
174	A	174	GLN	0	-0.095	-0.033	18.310	0.054	0.054	0.000	0.000	0.000	0.000
175	A	175	PHE	0	-0.054	-0.033	15.363	0.039	0.039	0.000	0.000	0.000	0.000
176	A	176	GLY	0	-0.022	-0.004	19.866	0.003	0.003	0.000	0.000	0.000	0.000
177	A	177	GLU	-1	-0.963	-0.997	22.669	0.031	0.031	0.000	0.000	0.000	0.000
178	A	178	ASP	-1	-0.827	-0.894	17.696	0.088	0.088	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.935	-0.970	18.662	-0.010	-0.010	0.000	0.000	0.000	0.000
180	A	180	GLU	-1	-0.912	-0.959	19.437	-0.096	-0.096	0.000	0.000	0.000	0.000
181	A	181	ASP	-1	-0.899	-0.949	17.347	-0.179	-0.179	0.000	0.000	0.000	0.000
182	A	182	ILE	0	-0.096	-0.058	13.821	-0.044	-0.044	0.000	0.000	0.000	0.000
183	A	183	TYR	0	-0.002	-0.010	14.978	-0.044	-0.044	0.000	0.000	0.000	0.000
184	A	184	ASN	0	0.039	0.013	16.947	-0.033	-0.033	0.000	0.000	0.000	0.000
185	A	185	GLU	-1	-0.825	-0.900	10.029	-0.820	-0.820	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.058	-0.034	10.596	-0.107	-0.107	0.000	0.000	0.000	0.000
187	A	187	ALA	0	0.014	0.011	13.436	-0.027	-0.027	0.000	0.000	0.000	0.000
188	A	188	GLU	-1	-0.923	-0.970	16.079	-0.407	-0.407	0.000	0.000	0.000	0.000
189	A	189	ASN	0	-0.174	-0.095	10.402	-0.291	-0.291	0.000	0.000	0.000	0.000
190	A	190	GLY	0	-0.018	-0.009	13.516	-0.040	-0.040	0.000	0.000	0.000	0.000
191	A	191	PHE	0	-0.032	-0.023	16.422	-0.022	-0.022	0.000	0.000	0.000	0.000
192	A	192	GLY	0	-0.004	-0.002	19.070	-0.035	-0.035	0.000	0.000	0.000	0.000
193	A	193	HIS	0	-0.066	-0.047	21.095	0.024	0.024	0.000	0.000	0.000	0.000
194	A	194	LYS	1	0.818	0.898	16.619	0.403	0.403	0.000	0.000	0.000	0.000
195	A	195	ILE	0	0.016	0.017	21.321	0.032	0.032	0.000	0.000	0.000	0.000
196	A	196	GLY	0	0.040	0.018	20.778	-0.017	-0.017	0.000	0.000	0.000	0.000
197	A	197	GLY	0	-0.046	-0.018	17.104	-0.022	-0.022	0.000	0.000	0.000	0.000
198	A	198	TYR	0	-0.092	-0.070	15.119	0.079	0.079	0.000	0.000	0.000	0.000
199	A	199	ALA	0	0.032	0.007	18.759	-0.027	-0.027	0.000	0.000	0.000	0.000
200	A	200	SER	0	-0.052	-0.016	19.602	-0.035	-0.035	0.000	0.000	0.000	0.000
201	A	201	PHE	0	-0.010	-0.005	21.826	0.012	0.012	0.000	0.000	0.000	0.000
202	A	202	THR	0	-0.015	-0.039	24.078	-0.007	-0.007	0.000	0.000	0.000	0.000
203	A	203	GLN	0	-0.102	-0.050	26.570	0.017	0.017	0.000	0.000	0.000	0.000
204	A	204	HIS	0	-0.012	-0.020	26.349	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	205	ASP	-1	-0.708	-0.817	24.670	-0.109	-0.109	0.000	0.000	0.000	0.000
206	A	206	PRO	0	-0.026	-0.010	27.067	0.013	0.013	0.000	0.000	0.000	0.000
207	A	207	ARG	1	0.727	0.816	23.033	0.125	0.125	0.000	0.000	0.000	0.000
208	A	208	GLU	-1	-0.835	-0.887	28.276	-0.022	-0.022	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.081	-0.068	29.618	0.010	0.010	0.000	0.000	0.000	0.000
210	A	210	ALA	0	-0.022	-0.012	33.343	0.005	0.005	0.000	0.000	0.000	0.000
211	A	211	TYR	0	-0.014	-0.038	31.559	0.000	0.000	0.000	0.000	0.000	0.000
212	A	212	LYS	1	0.887	0.959	29.282	0.016	0.016	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.913	-0.962	28.634	-0.029	-0.029	0.000	0.000	0.000	0.000
214	A	214	HIS	0	-0.059	-0.021	29.124	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	215	THR	0	-0.005	-0.020	24.122	-0.013	-0.013	0.000	0.000	0.000	0.000
216	A	216	ILE	0	-0.027	0.004	23.708	-0.014	-0.014	0.000	0.000	0.000	0.000
217	A	217	MET	0	0.029	0.040	21.337	0.014	0.014	0.000	0.000	0.000	0.000
218	A	218	LEU	0	-0.050	-0.036	24.319	-0.010	-0.010	0.000	0.000	0.000	0.000
219	A	219	LEU	0	-0.032	-0.026	25.424	-0.009	-0.009	0.000	0.000	0.000	0.000
220	A	220	GLN	0	0.049	0.014	20.909	0.036	0.036	0.000	0.000	0.000	0.000
221	A	221	ILE	0	-0.034	-0.023	25.004	-0.015	-0.015	0.000	0.000	0.000	0.000
222	A	222	ASP	-1	-0.722	-0.866	23.222	-0.276	-0.276	0.000	0.000	0.000	0.000
223	A	223	SER	0	-0.024	-0.020	26.212	0.017	0.017	0.000	0.000	0.000	0.000
224	A	224	ASP	-1	-0.827	-0.918	26.172	-0.300	-0.300	0.000	0.000	0.000	0.000
225	A	225	ASP	-1	-0.872	-0.939	27.785	-0.193	-0.193	0.000	0.000	0.000	0.000
226	A	226	ASP	-1	-0.981	-0.973	27.167	-0.253	-0.253	0.000	0.000	0.000	0.000
227	A	227	ILE	0	-0.136	-0.088	28.626	0.012	0.012	0.000	0.000	0.000	0.000
228	A	228	ASP	-1	-0.819	-0.866	31.306	-0.148	-0.148	0.000	0.000	0.000	0.000
229	A	229	SER	0	-0.039	-0.034	29.291	0.019	0.019	0.000	0.000	0.000	0.000
230	A	230	MET	0	0.002	-0.002	30.931	-0.011	-0.011	0.000	0.000	0.000	0.000
231	A	231	TRP	0	0.025	0.018	29.898	0.019	0.019	0.000	0.000	0.000	0.000
232	A	232	GLY	0	0.030	0.014	32.531	0.000	0.000	0.000	0.000	0.000	0.000
233	A	233	ASP	-1	-0.902	-0.937	33.333	-0.142	-0.142	0.000	0.000	0.000	0.000
234	A	234	VAL	0	0.005	-0.019	27.722	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	235	GLY	0	0.027	0.032	28.318	-0.010	-0.010	0.000	0.000	0.000	0.000
236	A	236	ILE	0	-0.044	0.014	23.394	-0.015	-0.015	0.000	0.000	0.000	0.000
237	A	237	ALA	0	0.029	0.012	27.746	0.019	0.019	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.028	-0.033	24.782	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	239	PHE	0	0.032	0.023	27.730	0.017	0.017	0.000	0.000	0.000	0.000
240	A	240	PHE	0	-0.012	-0.006	24.384	-0.010	-0.010	0.000	0.000	0.000	0.000
241	A	241	ILE	0	-0.008	-0.004	28.473	0.008	0.008	0.000	0.000	0.000	0.000
242	A	242	THR	0	0.036	0.009	28.916	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	243	PRO	0	0.036	-0.004	27.254	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	244	GLU	-1	-0.811	-0.867	29.508	-0.034	-0.034	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.771	-0.854	33.247	-0.051	-0.051	0.000	0.000	0.000	0.000
246	A	246	LEU	0	0.021	0.017	27.229	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	247	ARG	1	0.789	0.867	31.536	0.036	0.036	0.000	0.000	0.000	0.000
248	A	248	LYS	1	0.707	0.843	32.744	0.046	0.046	0.000	0.000	0.000	0.000
249	A	249	LYS	1	0.807	0.902	33.760	0.063	0.063	0.000	0.000	0.000	0.000
250	A	250	ASP	-1	-0.828	-0.883	35.255	-0.052	-0.052	0.000	0.000	0.000	0.000
251	A	251	PHE	0	0.007	-0.021	31.447	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	252	SER	0	-0.052	-0.046	36.245	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	253	ASN	0	-0.036	-0.025	35.915	0.000	0.000	0.000	0.000	0.000	0.000
254	A	254	VAL	0	-0.031	-0.011	32.149	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	255	LEU	0	0.020	0.020	30.234	0.002	0.002	0.000	0.000	0.000	0.000
256	A	256	TYR	0	-0.048	-0.035	31.889	-0.013	-0.013	0.000	0.000	0.000	0.000
257	A	257	ASN	0	0.023	-0.019	29.779	0.018	0.018	0.000	0.000	0.000	0.000
258	A	258	TRP	0	-0.015	-0.011	30.444	-0.013	-0.013	0.000	0.000	0.000	0.000
259	A	259	ASP	-1	-0.796	-0.856	28.383	-0.139	-0.139	0.000	0.000	0.000	0.000
260	A	260	CYS	0	0.010	-0.002	30.231	-0.008	-0.008	0.000	0.000	0.000	0.000
261	A	261	SER	0	-0.049	-0.024	29.084	0.015	0.015	0.000	0.000	0.000	0.000

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