FMO DATABASE

FMODB ID: MNR7Z

Calculation Name: 2H2W-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2H2W

Chain ID: A

ChEMBL ID:

UniProt ID: Q9WZY3

Base Structure: X-ray

Registration Date: 2023-09-22

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	295
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4750346.437252
FMO2-HF: Nuclear repulsion	4630897.434838
FMO2-HF: Total energy	-119449.002414
FMO2-MP2: Total energy	-119804.222789

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:2:PRO)

Summations of interaction energy for fragment #1(A:2:PRO)

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.
-7.916	0.122	2.844	-3.964	-6.914	-0.004

Interaction energy analysis for fragmet #1(A:2:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.065 / q_NPA : 0.041

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	4	ASN	0	0.004	-0.011	3.869	-1.533	0.742	-0.010	-1.116	-1.149	0.005
4	A	5	VAL	0	0.047	0.012	5.969	0.227	0.227	0.000	0.000	0.000	0.000
5	A	6	PRO	0	0.035	0.027	9.113	0.094	0.094	0.000	0.000	0.000	0.000
6	A	7	SER	0	0.033	0.027	11.747	-0.001	-0.001	0.000	0.000	0.000	0.000
7	A	8	GLY	0	-0.006	-0.026	12.721	0.001	0.001	0.000	0.000	0.000	0.000
8	A	9	LEU	0	0.033	0.039	11.101	0.024	0.024	0.000	0.000	0.000	0.000
9	A	10	PRO	0	0.010	-0.011	12.629	-0.033	-0.033	0.000	0.000	0.000	0.000
10	A	11	ALA	0	0.061	0.027	11.229	0.005	0.005	0.000	0.000	0.000	0.000
11	A	12	VAL	0	0.032	0.033	7.805	-0.013	-0.013	0.000	0.000	0.000	0.000
12	A	13	LYS	1	0.834	0.909	9.572	0.344	0.344	0.000	0.000	0.000	0.000
13	A	14	VAL	0	-0.075	-0.033	12.039	0.061	0.061	0.000	0.000	0.000	0.000
14	A	15	LEU	0	0.058	0.024	7.722	0.040	0.040	0.000	0.000	0.000	0.000
15	A	16	ALA	0	0.026	0.020	8.535	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	17	LYS	1	0.867	0.930	9.421	0.295	0.295	0.000	0.000	0.000	0.000
17	A	18	GLU	-1	-0.834	-0.880	9.991	-0.391	-0.391	0.000	0.000	0.000	0.000
18	A	19	GLY	0	-0.003	0.008	8.917	0.006	0.006	0.000	0.000	0.000	0.000
19	A	20	ILE	0	-0.007	0.008	4.495	-0.216	-0.100	-0.001	-0.005	-0.110	0.000
20	A	21	PHE	0	-0.024	-0.024	3.890	-0.187	0.042	0.000	-0.035	-0.193	0.000
21	A	22	VAL	0	-0.022	-0.002	2.646	-2.360	-0.793	1.118	-1.034	-1.650	-0.012
22	A	23	MET	0	-0.057	-0.013	3.011	-0.673	0.603	0.393	-0.402	-1.267	0.001
23	A	24	THR	0	-0.018	-0.044	5.303	-0.065	-0.056	-0.001	-0.001	-0.007	0.000
24	A	25	GLU	-1	-0.806	-0.872	7.450	0.532	0.532	0.000	0.000	0.000	0.000
25	A	26	LYS	1	0.816	0.895	9.102	-0.452	-0.452	0.000	0.000	0.000	0.000
26	A	27	ARG	1	0.899	0.936	9.038	0.141	0.141	0.000	0.000	0.000	0.000
27	A	28	ALA	0	-0.016	-0.002	8.133	0.010	0.010	0.000	0.000	0.000	0.000
28	A	29	ILE	0	-0.042	-0.034	9.194	-0.079	-0.079	0.000	0.000	0.000	0.000
29	A	30	HIS	0	-0.021	-0.001	6.690	-0.101	-0.101	0.000	0.000	0.000	0.000
30	A	31	GLN	0	-0.074	-0.054	11.857	-0.061	-0.061	0.000	0.000	0.000	0.000
31	A	32	ASP	-1	-0.840	-0.905	13.112	0.379	0.379	0.000	0.000	0.000	0.000
32	A	33	ILE	0	-0.029	-0.002	9.206	-0.067	-0.067	0.000	0.000	0.000	0.000
33	A	34	ARG	1	0.792	0.844	10.180	0.154	0.154	0.000	0.000	0.000	0.000
34	A	35	PRO	0	0.000	-0.007	6.515	-0.011	-0.011	0.000	0.000	0.000	0.000
35	A	36	LEU	0	0.011	0.017	7.792	0.036	0.036	0.000	0.000	0.000	0.000
36	A	37	GLU	-1	-0.839	-0.902	9.232	-0.432	-0.432	0.000	0.000	0.000	0.000
37	A	38	ILE	0	-0.004	-0.007	9.371	0.050	0.050	0.000	0.000	0.000	0.000
38	A	39	LEU	0	-0.003	0.012	12.120	-0.045	-0.045	0.000	0.000	0.000	0.000
39	A	40	ILE	0	0.016	-0.010	11.955	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	41	LEU	0	0.020	0.032	16.360	0.009	0.009	0.000	0.000	0.000	0.000
41	A	42	ASN	0	-0.010	-0.010	17.847	0.025	0.025	0.000	0.000	0.000	0.000
42	A	43	LEU	0	0.040	0.015	20.415	0.015	0.015	0.000	0.000	0.000	0.000
43	A	44	MET	0	-0.007	0.012	20.991	0.025	0.025	0.000	0.000	0.000	0.000
44	A	45	PRO	0	-0.021	-0.010	23.672	0.003	0.003	0.000	0.000	0.000	0.000
45	A	46	ASP	-1	-0.831	-0.894	21.203	-0.215	-0.215	0.000	0.000	0.000	0.000
46	A	47	LYS	1	0.825	0.934	19.517	0.191	0.191	0.000	0.000	0.000	0.000
47	A	48	ILE	0	0.054	0.026	17.406	-0.032	-0.032	0.000	0.000	0.000	0.000
48	A	49	LYS	1	0.875	0.939	16.370	0.173	0.173	0.000	0.000	0.000	0.000
49	A	50	THR	0	-0.022	-0.024	16.349	-0.024	-0.024	0.000	0.000	0.000	0.000
50	A	51	GLU	-1	-0.754	-0.850	13.464	-0.374	-0.374	0.000	0.000	0.000	0.000
51	A	52	ILE	0	-0.012	-0.007	11.962	-0.080	-0.080	0.000	0.000	0.000	0.000
52	A	53	GLN	0	0.057	0.030	11.635	-0.035	-0.035	0.000	0.000	0.000	0.000
53	A	54	LEU	0	0.013	0.011	12.558	-0.016	-0.016	0.000	0.000	0.000	0.000
54	A	55	LEU	0	-0.028	-0.026	8.092	-0.066	-0.066	0.000	0.000	0.000	0.000
55	A	56	ARG	1	0.761	0.850	7.089	0.203	0.203	0.000	0.000	0.000	0.000
56	A	57	LEU	0	-0.030	-0.007	7.838	-0.087	-0.087	0.000	0.000	0.000	0.000
57	A	58	LEU	0	-0.025	-0.019	7.760	0.002	0.002	0.000	0.000	0.000	0.000
58	A	59	GLY	0	0.019	0.012	4.019	-0.389	-0.286	0.000	-0.025	-0.078	0.000
59	A	60	ASN	0	-0.063	-0.019	4.128	-0.485	-0.176	0.001	-0.054	-0.255	0.000
60	A	61	THR	0	0.018	0.000	3.522	0.233	0.408	0.004	-0.040	-0.139	0.000
61	A	62	PRO	0	-0.020	0.002	3.876	-0.732	-0.269	0.006	-0.093	-0.376	0.000
62	A	63	LEU	0	-0.041	-0.010	4.967	0.466	0.597	-0.001	-0.011	-0.119	0.000
63	A	64	GLN	0	0.037	0.016	2.272	-1.259	-0.415	1.331	-0.939	-1.235	0.001
64	A	65	VAL	0	0.008	0.008	3.770	-0.223	0.318	0.004	-0.209	-0.336	0.001
65	A	66	ASN	0	-0.043	-0.026	5.867	-0.518	-0.518	0.000	0.000	0.000	0.000
66	A	67	VAL	0	0.022	0.012	8.414	0.129	0.129	0.000	0.000	0.000	0.000
67	A	68	THR	0	-0.071	-0.028	10.838	0.098	0.098	0.000	0.000	0.000	0.000
68	A	69	LEU	0	-0.006	0.006	13.711	0.008	0.008	0.000	0.000	0.000	0.000
69	A	70	LEU	0	0.015	-0.002	16.413	0.029	0.029	0.000	0.000	0.000	0.000
70	A	71	TYR	0	-0.051	-0.065	20.119	-0.012	-0.012	0.000	0.000	0.000	0.000
71	A	72	THR	0	0.018	0.001	23.449	0.000	0.000	0.000	0.000	0.000	0.000
72	A	73	GLU	-1	-0.849	-0.899	27.240	-0.108	-0.108	0.000	0.000	0.000	0.000
73	A	74	THR	0	-0.043	-0.025	29.573	0.007	0.007	0.000	0.000	0.000	0.000
74	A	75	HIS	0	-0.007	0.001	27.913	-0.013	-0.013	0.000	0.000	0.000	0.000
75	A	76	LYS	1	0.874	0.925	30.606	0.095	0.095	0.000	0.000	0.000	0.000
76	A	77	PRO	0	-0.037	-0.025	29.983	-0.008	-0.008	0.000	0.000	0.000	0.000
77	A	78	LYS	1	0.894	0.960	26.822	0.153	0.153	0.000	0.000	0.000	0.000
78	A	79	HIS	0	0.001	-0.013	23.763	0.003	0.003	0.000	0.000	0.000	0.000
79	A	80	THR	0	-0.024	-0.016	22.282	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	81	PRO	0	-0.005	0.015	23.701	0.006	0.006	0.000	0.000	0.000	0.000
81	A	82	ILE	0	0.042	0.009	24.828	-0.012	-0.012	0.000	0.000	0.000	0.000
82	A	83	GLU	-1	-0.844	-0.941	25.015	-0.126	-0.126	0.000	0.000	0.000	0.000
83	A	84	HIS	0	-0.101	-0.061	17.214	0.011	0.011	0.000	0.000	0.000	0.000
84	A	85	ILE	0	-0.028	-0.017	20.415	-0.020	-0.020	0.000	0.000	0.000	0.000
85	A	86	LEU	0	0.001	-0.008	21.877	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	87	LYS	1	0.912	0.981	18.705	0.167	0.167	0.000	0.000	0.000	0.000
87	A	88	PHE	0	-0.059	-0.035	16.152	-0.011	-0.011	0.000	0.000	0.000	0.000
88	A	89	TYR	0	-0.057	-0.053	17.050	-0.039	-0.039	0.000	0.000	0.000	0.000
89	A	90	THR	0	0.006	0.010	19.642	0.025	0.025	0.000	0.000	0.000	0.000
90	A	91	THR	0	-0.001	-0.022	21.734	-0.012	-0.012	0.000	0.000	0.000	0.000
91	A	92	PHE	0	0.072	0.016	23.750	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	93	SER	0	-0.010	-0.029	25.176	0.003	0.003	0.000	0.000	0.000	0.000
93	A	94	ALA	0	-0.048	-0.007	22.771	0.008	0.008	0.000	0.000	0.000	0.000
94	A	95	VAL	0	-0.063	-0.051	19.570	-0.010	-0.010	0.000	0.000	0.000	0.000
95	A	96	LYS	1	0.863	0.932	22.221	0.090	0.090	0.000	0.000	0.000	0.000
96	A	97	ASP	-1	-0.866	-0.924	24.845	-0.074	-0.074	0.000	0.000	0.000	0.000
97	A	98	ARG	1	0.801	0.903	14.595	0.246	0.246	0.000	0.000	0.000	0.000
98	A	99	LYS	1	0.848	0.918	19.664	0.082	0.082	0.000	0.000	0.000	0.000
99	A	100	PHE	0	-0.026	-0.025	15.061	-0.009	-0.009	0.000	0.000	0.000	0.000
100	A	101	ASP	-1	-0.731	-0.814	12.967	-0.158	-0.158	0.000	0.000	0.000	0.000
101	A	102	GLY	0	0.038	0.005	14.146	0.016	0.016	0.000	0.000	0.000	0.000
102	A	103	PHE	0	-0.056	-0.031	14.946	-0.022	-0.022	0.000	0.000	0.000	0.000
103	A	104	ILE	0	0.015	0.017	13.290	0.007	0.007	0.000	0.000	0.000	0.000
104	A	105	ILE	0	0.008	0.016	17.295	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	106	THR	0	0.001	-0.008	18.541	0.000	0.000	0.000	0.000	0.000	0.000
106	A	107	GLY	0	0.037	0.005	21.130	0.016	0.016	0.000	0.000	0.000	0.000
107	A	108	ALA	0	0.021	-0.021	24.104	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	109	PRO	0	-0.037	-0.002	26.929	0.004	0.004	0.000	0.000	0.000	0.000
109	A	110	VAL	0	0.030	0.000	29.993	0.006	0.006	0.000	0.000	0.000	0.000
110	A	111	GLU	-1	-0.818	-0.921	30.849	-0.109	-0.109	0.000	0.000	0.000	0.000
111	A	112	LEU	0	0.001	0.003	33.386	0.004	0.004	0.000	0.000	0.000	0.000
112	A	113	LEU	0	0.001	0.032	35.835	0.004	0.004	0.000	0.000	0.000	0.000
113	A	114	PRO	0	0.028	0.030	36.804	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	115	PHE	0	0.026	-0.005	31.762	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	116	GLU	-1	-0.831	-0.907	35.477	-0.077	-0.077	0.000	0.000	0.000	0.000
116	A	117	GLU	-1	-0.950	-0.968	38.096	-0.063	-0.063	0.000	0.000	0.000	0.000
117	A	118	VAL	0	-0.060	-0.018	31.929	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	119	ASP	-1	-0.843	-0.921	33.640	-0.090	-0.090	0.000	0.000	0.000	0.000
119	A	120	TYR	0	0.023	0.011	28.700	0.001	0.001	0.000	0.000	0.000	0.000
120	A	121	TRP	0	0.051	0.025	31.060	-0.009	-0.009	0.000	0.000	0.000	0.000
121	A	122	GLU	-1	-0.896	-0.939	32.506	-0.073	-0.073	0.000	0.000	0.000	0.000
122	A	123	GLU	-1	-0.751	-0.858	29.365	-0.117	-0.117	0.000	0.000	0.000	0.000
123	A	124	LEU	0	-0.016	-0.018	25.952	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	125	THR	0	0.010	-0.004	28.357	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.846	-0.900	30.080	-0.088	-0.088	0.000	0.000	0.000	0.000
126	A	127	ILE	0	-0.036	-0.019	23.906	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	128	MET	0	-0.024	-0.002	25.369	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	129	GLU	-1	-0.729	-0.819	26.621	-0.082	-0.082	0.000	0.000	0.000	0.000
129	A	130	TRP	0	-0.060	-0.038	20.563	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	131	SER	0	-0.058	-0.043	22.142	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	132	ARG	1	0.900	0.942	23.332	0.075	0.075	0.000	0.000	0.000	0.000
132	A	133	HIS	0	-0.041	-0.017	25.928	0.008	0.008	0.000	0.000	0.000	0.000
133	A	134	ASN	0	-0.029	-0.011	22.553	0.018	0.018	0.000	0.000	0.000	0.000
134	A	135	VAL	0	0.025	0.025	17.649	-0.013	-0.013	0.000	0.000	0.000	0.000
135	A	136	TYR	0	-0.018	0.023	17.616	0.016	0.016	0.000	0.000	0.000	0.000
136	A	137	SER	0	0.020	-0.003	17.042	0.006	0.006	0.000	0.000	0.000	0.000
137	A	138	THR	0	0.011	-0.005	17.521	-0.036	-0.036	0.000	0.000	0.000	0.000
138	A	139	MET	0	-0.024	0.005	15.632	0.014	0.014	0.000	0.000	0.000	0.000
139	A	140	PHE	0	0.004	-0.005	19.283	-0.010	-0.010	0.000	0.000	0.000	0.000
140	A	141	ILE	0	0.030	0.001	17.466	0.003	0.003	0.000	0.000	0.000	0.000
141	A	142	CYM	-1	-0.812	-0.768	22.168	-0.158	-0.158	0.000	0.000	0.000	0.000
142	A	143	TRP	0	0.002	-0.052	25.302	0.004	0.004	0.000	0.000	0.000	0.000
143	A	144	ALA	0	0.015	0.010	23.778	0.009	0.009	0.000	0.000	0.000	0.000
144	A	145	ALA	0	-0.043	-0.014	24.777	0.005	0.005	0.000	0.000	0.000	0.000
145	A	146	GLN	0	0.020	0.017	26.138	0.015	0.015	0.000	0.000	0.000	0.000
146	A	147	ALA	0	0.025	0.022	28.082	0.007	0.007	0.000	0.000	0.000	0.000
147	A	148	GLY	0	0.040	0.013	27.249	0.006	0.006	0.000	0.000	0.000	0.000
148	A	149	LEU	0	-0.032	-0.020	28.261	0.007	0.007	0.000	0.000	0.000	0.000
149	A	150	TYR	0	-0.061	-0.043	30.544	0.007	0.007	0.000	0.000	0.000	0.000
150	A	151	TYR	0	-0.054	-0.060	30.010	0.006	0.006	0.000	0.000	0.000	0.000
151	A	152	PHE	0	-0.066	-0.034	26.840	0.003	0.003	0.000	0.000	0.000	0.000
152	A	153	TYR	0	-0.047	-0.035	28.667	0.008	0.008	0.000	0.000	0.000	0.000
153	A	154	GLY	0	0.025	0.030	34.185	0.004	0.004	0.000	0.000	0.000	0.000
154	A	155	ILE	0	-0.052	-0.021	32.807	0.003	0.003	0.000	0.000	0.000	0.000
155	A	156	PRO	0	0.001	0.010	35.131	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	157	LYS	1	0.815	0.892	33.605	0.086	0.086	0.000	0.000	0.000	0.000
157	A	158	TYR	0	-0.084	-0.069	36.346	0.006	0.006	0.000	0.000	0.000	0.000
158	A	159	GLU	-1	-0.916	-0.965	37.294	-0.074	-0.074	0.000	0.000	0.000	0.000
159	A	160	LEU	0	-0.033	-0.006	34.621	0.003	0.003	0.000	0.000	0.000	0.000
160	A	161	PRO	0	-0.019	-0.021	38.981	0.000	0.000	0.000	0.000	0.000	0.000
161	A	162	GLN	0	-0.016	-0.004	38.124	0.004	0.004	0.000	0.000	0.000	0.000
162	A	163	LYS	1	0.808	0.910	30.297	0.111	0.111	0.000	0.000	0.000	0.000
163	A	164	LEU	0	0.019	0.041	31.048	0.002	0.002	0.000	0.000	0.000	0.000
164	A	165	SER	0	-0.025	-0.037	30.030	-0.008	-0.008	0.000	0.000	0.000	0.000
165	A	166	GLY	0	0.052	0.020	29.259	0.008	0.008	0.000	0.000	0.000	0.000
166	A	167	VAL	0	-0.035	-0.016	25.565	-0.011	-0.011	0.000	0.000	0.000	0.000
167	A	168	TYR	0	0.044	0.031	27.752	0.006	0.006	0.000	0.000	0.000	0.000
168	A	169	LYS	1	0.936	0.987	28.021	0.064	0.064	0.000	0.000	0.000	0.000
169	A	170	HIS	0	-0.040	-0.012	26.615	0.002	0.002	0.000	0.000	0.000	0.000
170	A	171	ARG	1	0.817	0.871	28.747	0.073	0.073	0.000	0.000	0.000	0.000
171	A	172	VAL	0	0.028	0.008	25.155	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	173	ALA	0	-0.064	-0.036	27.787	0.007	0.007	0.000	0.000	0.000	0.000
173	A	174	LYS	1	0.827	0.912	27.425	0.077	0.077	0.000	0.000	0.000	0.000
174	A	175	ASP	-1	-0.898	-0.941	26.572	-0.069	-0.069	0.000	0.000	0.000	0.000
175	A	176	SER	0	-0.012	-0.042	22.166	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	177	VAL	0	-0.021	-0.020	18.606	0.000	0.000	0.000	0.000	0.000	0.000
177	A	178	LEU	0	0.008	0.002	17.114	-0.009	-0.009	0.000	0.000	0.000	0.000
178	A	179	PHE	0	0.032	0.006	18.619	-0.018	-0.018	0.000	0.000	0.000	0.000
179	A	180	ARG	1	0.940	0.982	18.836	0.075	0.075	0.000	0.000	0.000	0.000
180	A	181	GLY	0	0.000	-0.014	19.095	-0.015	-0.015	0.000	0.000	0.000	0.000
181	A	182	HIS	0	-0.026	0.014	18.313	-0.019	-0.019	0.000	0.000	0.000	0.000
182	A	183	ASP	-1	-0.897	-0.943	22.307	-0.090	-0.090	0.000	0.000	0.000	0.000
183	A	184	ASP	-1	-0.931	-0.964	25.646	-0.064	-0.064	0.000	0.000	0.000	0.000
184	A	185	PHE	0	-0.065	-0.051	28.407	0.001	0.001	0.000	0.000	0.000	0.000
185	A	186	PHE	0	0.003	0.013	23.538	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	187	TRP	0	0.014	-0.007	24.258	0.006	0.006	0.000	0.000	0.000	0.000
187	A	188	ALA	0	0.045	0.011	23.033	-0.015	-0.015	0.000	0.000	0.000	0.000
188	A	189	PRO	0	0.025	0.011	22.034	0.015	0.015	0.000	0.000	0.000	0.000
189	A	190	HIS	0	-0.069	-0.013	24.732	-0.008	-0.008	0.000	0.000	0.000	0.000
190	A	191	SER	0	-0.037	-0.068	27.003	0.009	0.009	0.000	0.000	0.000	0.000
191	A	192	ARG	1	0.814	0.910	28.526	0.108	0.108	0.000	0.000	0.000	0.000
192	A	193	TYR	0	0.021	-0.013	30.962	0.007	0.007	0.000	0.000	0.000	0.000
193	A	194	THR	0	-0.002	-0.011	33.237	0.004	0.004	0.000	0.000	0.000	0.000
194	A	195	GLU	-1	-0.940	-0.967	33.090	-0.083	-0.083	0.000	0.000	0.000	0.000
195	A	196	VAL	0	0.055	0.022	30.940	0.002	0.002	0.000	0.000	0.000	0.000
196	A	197	LYS	1	0.876	0.952	33.888	0.059	0.059	0.000	0.000	0.000	0.000
197	A	198	LYS	1	0.887	0.914	34.455	0.070	0.070	0.000	0.000	0.000	0.000
198	A	199	GLU	-1	-0.840	-0.910	36.152	-0.054	-0.054	0.000	0.000	0.000	0.000
199	A	200	ASP	-1	-0.788	-0.857	37.255	-0.059	-0.059	0.000	0.000	0.000	0.000
200	A	201	ILE	0	-0.001	-0.007	31.749	0.000	0.000	0.000	0.000	0.000	0.000
201	A	202	ASP	-1	-0.949	-0.969	35.126	-0.051	-0.051	0.000	0.000	0.000	0.000
202	A	203	LYS	1	0.811	0.886	37.587	0.057	0.057	0.000	0.000	0.000	0.000
203	A	204	VAL	0	-0.014	0.002	34.018	0.002	0.002	0.000	0.000	0.000	0.000
204	A	205	PRO	0	0.029	0.007	34.695	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	206	GLU	-1	-0.843	-0.909	29.411	-0.069	-0.069	0.000	0.000	0.000	0.000
206	A	207	LEU	0	-0.038	-0.010	28.943	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	208	GLU	-1	-0.819	-0.915	28.678	-0.062	-0.062	0.000	0.000	0.000	0.000
208	A	209	ILE	0	0.003	-0.007	28.451	-0.009	-0.009	0.000	0.000	0.000	0.000
209	A	210	LEU	0	0.000	0.012	23.486	0.003	0.003	0.000	0.000	0.000	0.000
210	A	211	ALA	0	0.028	0.011	25.299	0.002	0.002	0.000	0.000	0.000	0.000
211	A	212	GLU	-1	-0.815	-0.886	27.238	-0.075	-0.075	0.000	0.000	0.000	0.000
212	A	213	SER	0	0.004	-0.011	29.698	0.000	0.000	0.000	0.000	0.000	0.000
213	A	214	ASP	-1	-0.867	-0.906	31.615	-0.066	-0.066	0.000	0.000	0.000	0.000
214	A	215	GLU	-1	-0.868	-0.927	32.846	-0.083	-0.083	0.000	0.000	0.000	0.000
215	A	216	ALA	0	0.013	-0.007	30.274	0.000	0.000	0.000	0.000	0.000	0.000
216	A	217	GLY	0	0.030	0.034	31.865	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	218	VAL	0	0.019	0.003	29.439	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	219	TYR	0	-0.077	-0.026	21.412	-0.007	-0.007	0.000	0.000	0.000	0.000
219	A	220	VAL	0	-0.023	-0.018	22.309	-0.012	-0.012	0.000	0.000	0.000	0.000
220	A	221	VAL	0	0.021	0.017	25.332	0.011	0.011	0.000	0.000	0.000	0.000
221	A	222	ALA	0	-0.003	-0.003	23.825	-0.014	-0.014	0.000	0.000	0.000	0.000
222	A	223	ASN	0	-0.022	-0.029	25.552	0.003	0.003	0.000	0.000	0.000	0.000
223	A	224	LYS	1	0.911	0.968	25.847	0.052	0.052	0.000	0.000	0.000	0.000
224	A	225	SER	0	-0.024	-0.007	24.947	0.000	0.000	0.000	0.000	0.000	0.000
225	A	226	GLU	-1	-0.783	-0.870	20.884	-0.117	-0.117	0.000	0.000	0.000	0.000
226	A	227	ARG	1	0.809	0.886	20.863	0.089	0.089	0.000	0.000	0.000	0.000
227	A	228	GLN	0	0.014	0.026	22.012	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	229	ILE	0	-0.003	0.009	18.828	0.009	0.009	0.000	0.000	0.000	0.000
229	A	230	PHE	0	0.007	0.002	22.094	-0.015	-0.015	0.000	0.000	0.000	0.000
230	A	231	VAL	0	0.001	-0.001	20.065	0.009	0.009	0.000	0.000	0.000	0.000
231	A	232	THR	0	-0.003	-0.038	23.430	-0.009	-0.009	0.000	0.000	0.000	0.000
232	A	233	GLY	0	0.045	0.022	24.508	0.008	0.008	0.000	0.000	0.000	0.000
233	A	234	HIS	1	0.755	0.776	21.083	0.190	0.190	0.000	0.000	0.000	0.000
234	A	235	PRO	0	0.031	0.021	18.202	0.000	0.000	0.000	0.000	0.000	0.000
235	A	236	GLU	-1	-0.790	-0.893	15.336	-0.268	-0.268	0.000	0.000	0.000	0.000
236	A	237	TYR	0	-0.086	-0.054	16.713	-0.015	-0.015	0.000	0.000	0.000	0.000
237	A	238	ASP	-1	-0.778	-0.900	16.428	-0.303	-0.303	0.000	0.000	0.000	0.000
238	A	239	ARG	1	0.886	0.937	18.779	0.165	0.165	0.000	0.000	0.000	0.000
239	A	240	TYR	0	0.000	0.008	21.453	0.016	0.016	0.000	0.000	0.000	0.000
240	A	241	THR	0	0.009	0.020	20.621	0.011	0.011	0.000	0.000	0.000	0.000
241	A	242	LEU	0	0.064	0.041	23.584	0.006	0.006	0.000	0.000	0.000	0.000
242	A	243	ARG	1	0.854	0.931	25.417	0.139	0.139	0.000	0.000	0.000	0.000
243	A	244	ASP	-1	-0.823	-0.912	23.948	-0.151	-0.151	0.000	0.000	0.000	0.000
244	A	245	GLU	-1	-0.781	-0.851	26.962	-0.131	-0.131	0.000	0.000	0.000	0.000
245	A	246	TYR	0	0.013	0.010	29.313	0.007	0.007	0.000	0.000	0.000	0.000
246	A	247	TYR	0	-0.040	-0.058	30.797	0.005	0.005	0.000	0.000	0.000	0.000
247	A	248	ARG	1	0.946	0.989	30.076	0.115	0.115	0.000	0.000	0.000	0.000
248	A	249	ASP	-1	-0.799	-0.903	32.628	-0.091	-0.091	0.000	0.000	0.000	0.000
249	A	250	ILE	0	-0.024	-0.004	35.309	0.005	0.005	0.000	0.000	0.000	0.000
250	A	251	GLY	0	0.005	0.008	35.932	0.005	0.005	0.000	0.000	0.000	0.000
251	A	252	ARG	1	0.746	0.862	34.824	0.090	0.090	0.000	0.000	0.000	0.000
252	A	253	ASN	0	0.009	0.009	38.569	0.003	0.003	0.000	0.000	0.000	0.000
253	A	254	LEU	0	0.017	0.026	37.290	0.003	0.003	0.000	0.000	0.000	0.000
254	A	255	LYS	1	0.819	0.891	40.651	0.062	0.062	0.000	0.000	0.000	0.000
255	A	256	VAL	0	0.039	0.025	36.092	0.000	0.000	0.000	0.000	0.000	0.000
256	A	257	PRO	0	0.033	0.018	36.541	0.002	0.002	0.000	0.000	0.000	0.000
257	A	258	ILE	0	-0.010	-0.006	34.452	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	259	PRO	0	-0.040	-0.020	30.271	0.001	0.001	0.000	0.000	0.000	0.000
259	A	260	ALA	0	0.045	0.029	32.367	0.001	0.001	0.000	0.000	0.000	0.000
260	A	261	ASN	0	-0.040	-0.035	30.983	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	262	TYR	0	-0.036	-0.020	25.047	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	263	PHE	0	0.017	-0.003	28.955	-0.006	-0.006	0.000	0.000	0.000	0.000
263	A	264	PRO	0	0.006	-0.003	30.237	0.004	0.004	0.000	0.000	0.000	0.000
264	A	265	ASN	0	-0.051	-0.034	33.115	0.004	0.004	0.000	0.000	0.000	0.000
265	A	266	ASP	-1	-0.865	-0.917	34.735	-0.074	-0.074	0.000	0.000	0.000	0.000
266	A	267	ASP	-1	-0.747	-0.830	35.629	-0.064	-0.064	0.000	0.000	0.000	0.000
267	A	268	PRO	0	0.027	-0.008	33.379	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	269	THR	0	-0.080	-0.045	32.988	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	270	LYS	1	0.794	0.887	32.663	0.064	0.064	0.000	0.000	0.000	0.000
270	A	271	THR	0	-0.001	-0.016	27.037	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	272	PRO	0	0.011	0.011	25.515	0.003	0.003	0.000	0.000	0.000	0.000
272	A	273	ILE	0	0.005	0.016	25.776	-0.005	-0.005	0.000	0.000	0.000	0.000
273	A	274	LEU	0	-0.037	-0.008	18.203	0.001	0.001	0.000	0.000	0.000	0.000
274	A	275	THR	0	0.012	-0.003	21.851	-0.010	-0.010	0.000	0.000	0.000	0.000
275	A	276	TRP	0	0.009	0.008	19.301	0.017	0.017	0.000	0.000	0.000	0.000
276	A	277	TRP	0	-0.016	-0.005	14.452	-0.016	-0.016	0.000	0.000	0.000	0.000
277	A	278	SER	0	0.063	0.038	16.379	-0.031	-0.031	0.000	0.000	0.000	0.000
278	A	279	HIS	0	0.068	0.043	17.067	-0.019	-0.019	0.000	0.000	0.000	0.000
279	A	280	ALA	0	0.012	0.013	15.832	-0.012	-0.012	0.000	0.000	0.000	0.000
280	A	281	HIS	0	-0.018	-0.027	10.626	-0.076	-0.076	0.000	0.000	0.000	0.000
281	A	282	LEU	0	-0.015	0.019	12.625	-0.032	-0.032	0.000	0.000	0.000	0.000
282	A	283	PHE	0	0.016	0.014	14.589	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	284	PHE	0	0.026	-0.003	11.158	0.007	0.007	0.000	0.000	0.000	0.000
284	A	285	SER	0	0.013	-0.005	10.091	-0.057	-0.057	0.000	0.000	0.000	0.000
285	A	286	ASN	0	-0.083	-0.058	11.128	0.037	0.037	0.000	0.000	0.000	0.000
286	A	287	TRP	0	0.010	-0.006	12.128	0.009	0.009	0.000	0.000	0.000	0.000
287	A	288	LEU	0	0.008	0.001	7.177	0.017	0.017	0.000	0.000	0.000	0.000
288	A	289	ASN	0	0.014	0.017	11.093	0.082	0.082	0.000	0.000	0.000	0.000
289	A	290	TYR	0	-0.018	-0.021	12.257	0.050	0.050	0.000	0.000	0.000	0.000
290	A	291	CYS	0	-0.058	-0.028	15.704	0.017	0.017	0.000	0.000	0.000	0.000
291	A	292	ILE	0	0.004	0.014	12.916	0.008	0.008	0.000	0.000	0.000	0.000
292	A	293	TYR	0	0.019	0.009	11.456	0.035	0.035	0.000	0.000	0.000	0.000
293	A	294	GLN	0	-0.085	-0.045	13.587	0.038	0.038	0.000	0.000	0.000	0.000
294	A	295	LYS	1	0.778	0.911	16.758	0.112	0.112	0.000	0.000	0.000	0.000
295	A	296	THR	0	-0.048	-0.023	15.742	0.017	0.017	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:PRO)