FMO DATABASE

FMODB ID: JLGL9

Calculation Name: 4NZZ-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4NZZ

Chain ID: B

ChEMBL ID:

UniProt ID: G9BEX6

Base Structure: X-ray

Registration Date: 2023-09-19

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	287
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4631230.442163
FMO2-HF: Nuclear repulsion	4513381.475793
FMO2-HF: Total energy	-117848.966371
FMO2-MP2: Total energy	-118193.879401

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(B:1:MET)

Summations of interaction energy for fragment #1(B: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.
-14.38	-9.383	11.415	-5.823	-10.59	8.673617379884E-19

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.013 / q_NPA : 0.008

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	B	3	LYS	1	0.973	0.973	2.716	-7.742	-8.105	7.941	-2.761	-4.818	0.012
4	B	4	GLN	0	-0.022	-0.004	5.040	-0.275	-0.233	-0.001	-0.006	-0.035	0.000
5	B	5	TYR	0	-0.020	-0.031	8.796	0.301	0.301	0.000	0.000	0.000	0.000
6	B	6	ILE	0	-0.008	0.005	12.315	-0.120	-0.120	0.000	0.000	0.000	0.000
7	B	7	ASN	0	-0.088	-0.049	14.920	0.071	0.071	0.000	0.000	0.000	0.000
8	B	8	VAL	0	0.042	0.017	17.638	-0.017	-0.017	0.000	0.000	0.000	0.000
9	B	9	ASN	0	-0.031	-0.029	20.164	0.003	0.003	0.000	0.000	0.000	0.000
10	B	10	GLY	0	-0.015	-0.002	23.395	0.016	0.016	0.000	0.000	0.000	0.000
11	B	11	VAL	0	-0.048	-0.023	19.503	0.009	0.009	0.000	0.000	0.000	0.000
12	B	12	ASN	0	-0.049	-0.031	16.901	-0.051	-0.051	0.000	0.000	0.000	0.000
13	B	13	LEU	0	-0.001	0.005	14.432	0.050	0.050	0.000	0.000	0.000	0.000
14	B	14	HIS	0	0.019	-0.022	7.342	-0.183	-0.183	0.000	0.000	0.000	0.000
15	B	15	TYR	0	-0.027	-0.020	7.685	0.103	0.103	0.000	0.000	0.000	0.000
16	B	16	ILE	0	-0.008	-0.006	2.502	-0.689	-0.016	1.692	-0.458	-1.908	-0.003
17	B	17	SER	0	0.003	-0.002	3.829	-0.085	0.153	0.000	-0.054	-0.185	0.000
18	B	18	LYS	1	0.833	0.907	2.486	-12.587	-8.645	1.772	-2.475	-3.238	-0.008
19	B	19	GLY	0	0.098	0.064	3.697	0.333	0.497	0.012	-0.047	-0.129	-0.001
20	B	20	GLN	0	-0.065	-0.039	6.931	-0.240	-0.240	0.000	0.000	0.000	0.000
21	B	21	GLY	0	0.060	0.038	10.395	0.117	0.117	0.000	0.000	0.000	0.000
22	B	22	GLU	-1	-0.872	-0.928	13.689	0.058	0.058	0.000	0.000	0.000	0.000
23	B	23	LEU	0	-0.004	0.021	11.925	0.039	0.039	0.000	0.000	0.000	0.000
24	B	24	MET	0	-0.035	-0.009	11.818	0.081	0.081	0.000	0.000	0.000	0.000
25	B	25	LEU	0	0.017	0.015	11.257	0.075	0.075	0.000	0.000	0.000	0.000
26	B	26	PHE	0	0.004	-0.021	10.223	0.043	0.043	0.000	0.000	0.000	0.000
27	B	27	LEU	0	0.013	-0.002	12.142	0.038	0.038	0.000	0.000	0.000	0.000
28	B	28	HIS	0	0.000	0.005	13.140	-0.004	-0.004	0.000	0.000	0.000	0.000
29	B	29	GLY	0	0.010	-0.003	15.275	-0.079	-0.079	0.000	0.000	0.000	0.000
30	B	30	PHE	0	-0.011	0.013	17.442	0.049	0.049	0.000	0.000	0.000	0.000
31	B	31	PRO	0	-0.037	-0.023	18.841	-0.013	-0.013	0.000	0.000	0.000	0.000
32	B	32	ASP	-1	-0.816	-0.908	14.266	0.723	0.723	0.000	0.000	0.000	0.000
33	B	33	PHE	0	0.033	0.005	8.654	0.005	0.005	0.000	0.000	0.000	0.000
34	B	34	SER	0	-0.004	-0.029	8.043	0.317	0.317	0.000	0.000	0.000	0.000
35	B	35	HIS	0	-0.066	-0.048	5.578	0.919	0.919	0.000	0.000	0.000	0.000
36	B	36	ILE	0	-0.032	-0.009	7.845	0.011	0.011	0.000	0.000	0.000	0.000
37	B	37	TRP	0	-0.006	-0.013	9.300	-0.083	-0.083	0.000	0.000	0.000	0.000
38	B	38	ARG	1	0.810	0.904	6.524	-1.353	-1.353	0.000	0.000	0.000	0.000
39	B	39	HIS	0	0.042	0.005	7.404	0.076	0.076	0.000	0.000	0.000	0.000
40	B	40	GLN	0	-0.010	-0.013	10.331	-0.063	-0.063	0.000	0.000	0.000	0.000
41	B	41	ILE	0	0.003	0.004	4.149	-0.270	-0.077	0.000	-0.020	-0.172	0.000
42	B	42	ASP	-1	-0.870	-0.925	5.095	3.627	3.735	-0.001	-0.002	-0.105	0.000
43	B	43	GLU	-1	-0.885	-0.893	6.976	0.659	0.659	0.000	0.000	0.000	0.000
44	B	44	PHE	0	0.033	-0.007	10.368	-0.101	-0.101	0.000	0.000	0.000	0.000
45	B	45	SER	0	-0.054	-0.048	6.240	0.039	0.039	0.000	0.000	0.000	0.000
46	B	46	ASN	0	-0.095	-0.050	8.154	-0.126	-0.126	0.000	0.000	0.000	0.000
47	B	47	ASP	-1	-0.899	-0.946	10.713	0.276	0.276	0.000	0.000	0.000	0.000
48	B	48	PHE	0	-0.015	-0.009	11.191	-0.095	-0.095	0.000	0.000	0.000	0.000
49	B	49	HIS	0	-0.004	0.010	7.769	-0.090	-0.090	0.000	0.000	0.000	0.000
50	B	50	THR	0	-0.054	-0.027	6.607	0.164	0.164	0.000	0.000	0.000	0.000
51	B	51	VAL	0	0.021	-0.003	6.938	-0.254	-0.254	0.000	0.000	0.000	0.000
52	B	52	ALA	0	-0.013	0.002	6.958	0.117	0.117	0.000	0.000	0.000	0.000
53	B	53	LEU	0	0.021	0.015	8.204	0.103	0.103	0.000	0.000	0.000	0.000
54	B	54	ASP	-1	-0.750	-0.831	10.335	1.435	1.435	0.000	0.000	0.000	0.000
55	B	55	LEU	0	0.028	0.030	12.703	-0.138	-0.138	0.000	0.000	0.000	0.000
56	B	56	ARG	1	0.834	0.879	16.407	-0.117	-0.117	0.000	0.000	0.000	0.000
57	B	57	GLY	0	-0.012	-0.009	18.954	0.005	0.005	0.000	0.000	0.000	0.000
58	B	58	TYR	0	0.002	0.001	15.142	-0.002	-0.002	0.000	0.000	0.000	0.000
59	B	59	ASN	0	-0.007	-0.025	9.643	-0.087	-0.087	0.000	0.000	0.000	0.000
60	B	60	LEU	0	0.012	0.012	9.714	-0.104	-0.104	0.000	0.000	0.000	0.000
61	B	61	SER	0	-0.013	0.003	13.529	-0.127	-0.127	0.000	0.000	0.000	0.000
62	B	62	GLU	-1	-0.838	-0.885	15.442	0.017	0.017	0.000	0.000	0.000	0.000
63	B	63	LYS	1	0.813	0.914	16.988	-0.253	-0.253	0.000	0.000	0.000	0.000
64	B	64	PRO	0	0.018	0.038	21.915	-0.020	-0.020	0.000	0.000	0.000	0.000
65	B	65	SER	0	0.034	0.017	25.099	0.014	0.014	0.000	0.000	0.000	0.000
66	B	66	GLY	0	0.016	0.021	28.422	-0.005	-0.005	0.000	0.000	0.000	0.000
67	B	67	LEU	0	0.034	0.001	28.976	0.008	0.008	0.000	0.000	0.000	0.000
68	B	68	GLU	-1	-0.885	-0.939	29.411	0.078	0.078	0.000	0.000	0.000	0.000
69	B	69	SER	0	-0.053	-0.029	26.132	-0.003	-0.003	0.000	0.000	0.000	0.000
70	B	70	TYR	0	-0.018	-0.033	22.322	0.019	0.019	0.000	0.000	0.000	0.000
71	B	71	GLU	-1	-0.778	-0.875	26.180	0.128	0.128	0.000	0.000	0.000	0.000
72	B	72	ILE	0	-0.024	-0.007	25.519	0.003	0.003	0.000	0.000	0.000	0.000
73	B	73	ASP	-1	-0.786	-0.877	26.209	0.108	0.108	0.000	0.000	0.000	0.000
74	B	74	VAL	0	-0.020	0.001	24.639	-0.007	-0.007	0.000	0.000	0.000	0.000
75	B	75	LEU	0	-0.004	-0.008	21.623	0.003	0.003	0.000	0.000	0.000	0.000
76	B	76	VAL	0	-0.009	-0.014	21.681	0.015	0.015	0.000	0.000	0.000	0.000
77	B	77	GLU	-1	-0.734	-0.815	22.868	0.042	0.042	0.000	0.000	0.000	0.000
78	B	78	ASP	-1	-0.802	-0.856	18.851	0.130	0.130	0.000	0.000	0.000	0.000
79	B	79	ILE	0	-0.045	-0.021	17.308	-0.006	-0.006	0.000	0.000	0.000	0.000
80	B	80	ARG	1	0.766	0.851	18.747	-0.042	-0.042	0.000	0.000	0.000	0.000
81	B	81	GLN	0	0.003	-0.021	20.550	-0.032	-0.032	0.000	0.000	0.000	0.000
82	B	82	VAL	0	-0.017	-0.007	13.926	-0.037	-0.037	0.000	0.000	0.000	0.000
83	B	83	ILE	0	-0.024	-0.009	15.905	-0.044	-0.044	0.000	0.000	0.000	0.000
84	B	84	GLU	-1	-0.797	-0.866	17.466	-0.045	-0.045	0.000	0.000	0.000	0.000
85	B	85	GLY	0	-0.028	-0.014	17.856	-0.032	-0.032	0.000	0.000	0.000	0.000
86	B	86	LEU	0	-0.064	-0.036	11.373	-0.075	-0.075	0.000	0.000	0.000	0.000
87	B	87	GLY	0	-0.053	-0.016	14.719	-0.054	-0.054	0.000	0.000	0.000	0.000
88	B	88	TYR	0	-0.067	-0.034	13.323	-0.014	-0.014	0.000	0.000	0.000	0.000
89	B	89	SER	0	0.005	-0.004	18.756	0.001	0.001	0.000	0.000	0.000	0.000
90	B	90	SER	0	-0.045	-0.033	20.122	0.006	0.006	0.000	0.000	0.000	0.000
91	B	91	CYS	0	-0.058	-0.016	16.251	-0.005	-0.005	0.000	0.000	0.000	0.000
92	B	92	THR	0	0.002	0.012	16.319	0.004	0.004	0.000	0.000	0.000	0.000
93	B	93	LEU	0	0.006	-0.004	16.030	0.022	0.022	0.000	0.000	0.000	0.000
94	B	94	VAL	0	0.001	-0.003	14.338	-0.005	-0.005	0.000	0.000	0.000	0.000
95	B	95	VAL	0	0.007	0.013	15.673	0.040	0.040	0.000	0.000	0.000	0.000
96	B	96	HIS	0	-0.012	-0.013	17.128	0.035	0.035	0.000	0.000	0.000	0.000
97	B	97	ASP	-1	-0.749	-0.857	19.189	0.373	0.373	0.000	0.000	0.000	0.000
98	B	98	TRP	0	-0.002	-0.029	20.961	-0.030	-0.030	0.000	0.000	0.000	0.000
99	B	99	GLY	0	0.065	0.042	18.320	-0.033	-0.033	0.000	0.000	0.000	0.000
100	B	100	ALA	0	-0.024	-0.006	19.306	-0.024	-0.024	0.000	0.000	0.000	0.000
101	B	101	GLY	0	-0.009	0.003	21.872	-0.030	-0.030	0.000	0.000	0.000	0.000
102	B	102	ILE	0	-0.016	-0.004	20.611	-0.027	-0.027	0.000	0.000	0.000	0.000
103	B	103	GLY	0	0.036	0.018	20.865	-0.024	-0.024	0.000	0.000	0.000	0.000
104	B	104	TRP	0	0.019	-0.006	21.641	-0.023	-0.023	0.000	0.000	0.000	0.000
105	B	105	THR	0	-0.031	-0.031	25.032	-0.022	-0.022	0.000	0.000	0.000	0.000
106	B	106	PHE	0	0.015	-0.002	21.009	-0.014	-0.014	0.000	0.000	0.000	0.000
107	B	107	ALA	0	0.025	0.003	23.515	-0.016	-0.016	0.000	0.000	0.000	0.000
108	B	108	TYR	0	-0.083	-0.068	25.190	-0.005	-0.005	0.000	0.000	0.000	0.000
109	B	109	ARG	1	0.775	0.864	28.176	-0.116	-0.116	0.000	0.000	0.000	0.000
110	B	110	TYR	0	-0.039	0.001	25.391	-0.012	-0.012	0.000	0.000	0.000	0.000
111	B	111	PRO	0	0.006	0.002	25.570	0.006	0.006	0.000	0.000	0.000	0.000
112	B	112	GLU	-1	-0.881	-0.950	25.912	0.078	0.078	0.000	0.000	0.000	0.000
113	B	113	TYR	0	-0.048	-0.040	21.675	-0.003	-0.003	0.000	0.000	0.000	0.000
114	B	114	VAL	0	-0.043	-0.033	20.943	0.017	0.017	0.000	0.000	0.000	0.000
115	B	115	GLN	0	-0.003	0.003	20.449	-0.009	-0.009	0.000	0.000	0.000	0.000
116	B	116	LYS	1	0.788	0.883	20.727	-0.221	-0.221	0.000	0.000	0.000	0.000
117	B	117	LEU	0	0.019	0.023	20.405	0.014	0.014	0.000	0.000	0.000	0.000
118	B	118	ILE	0	-0.013	-0.008	17.395	-0.005	-0.005	0.000	0.000	0.000	0.000
119	B	119	ALA	0	0.007	0.003	19.266	0.035	0.035	0.000	0.000	0.000	0.000
120	B	120	PHE	0	0.019	-0.011	17.423	0.000	0.000	0.000	0.000	0.000	0.000
121	B	121	ASN	0	-0.038	-0.026	21.474	0.001	0.001	0.000	0.000	0.000	0.000
122	B	122	GLY	0	0.045	0.020	22.511	0.032	0.032	0.000	0.000	0.000	0.000
123	B	123	PRO	0	-0.050	-0.006	24.734	-0.014	-0.014	0.000	0.000	0.000	0.000
124	B	124	HIS	0	0.074	0.043	26.908	0.004	0.004	0.000	0.000	0.000	0.000
125	B	125	PRO	0	-0.020	-0.020	27.933	-0.009	-0.009	0.000	0.000	0.000	0.000
126	B	126	TYR	0	0.032	0.006	30.847	-0.009	-0.009	0.000	0.000	0.000	0.000
127	B	127	THR	0	-0.002	-0.016	32.138	-0.005	-0.005	0.000	0.000	0.000	0.000
128	B	128	PHE	0	0.054	0.032	30.914	-0.004	-0.004	0.000	0.000	0.000	0.000
129	B	129	MET	0	0.007	0.015	33.060	-0.001	-0.001	0.000	0.000	0.000	0.000
130	B	130	ARG	1	0.805	0.897	35.973	-0.151	-0.151	0.000	0.000	0.000	0.000
131	B	131	GLU	-1	-0.778	-0.878	34.716	0.142	0.142	0.000	0.000	0.000	0.000
132	B	132	LEU	0	-0.006	-0.008	33.773	-0.006	-0.006	0.000	0.000	0.000	0.000
133	B	133	ARG	1	0.804	0.899	37.384	-0.121	-0.121	0.000	0.000	0.000	0.000
134	B	134	THR	0	-0.107	-0.063	40.328	-0.006	-0.006	0.000	0.000	0.000	0.000
135	B	135	ASN	0	-0.057	-0.030	37.386	-0.006	-0.006	0.000	0.000	0.000	0.000
136	B	136	LYS	1	0.897	0.921	38.896	-0.106	-0.106	0.000	0.000	0.000	0.000
137	B	137	ASN	0	-0.010	0.001	36.680	-0.003	-0.003	0.000	0.000	0.000	0.000
138	B	138	GLN	0	0.051	0.020	31.167	0.011	0.011	0.000	0.000	0.000	0.000
139	B	139	GLN	0	-0.002	-0.008	34.728	0.001	0.001	0.000	0.000	0.000	0.000
140	B	140	LYS	1	0.807	0.901	35.880	-0.152	-0.152	0.000	0.000	0.000	0.000
141	B	141	ALA	0	-0.004	0.008	31.765	0.003	0.003	0.000	0.000	0.000	0.000
142	B	142	SER	0	0.025	-0.001	31.394	0.014	0.014	0.000	0.000	0.000	0.000
143	B	143	GLU	-1	-0.836	-0.904	32.782	0.143	0.143	0.000	0.000	0.000	0.000
144	B	144	TYR	0	0.001	-0.004	25.951	-0.015	-0.015	0.000	0.000	0.000	0.000
145	B	145	MET	0	0.023	0.027	28.156	-0.005	-0.005	0.000	0.000	0.000	0.000
146	B	146	LYS	1	0.939	0.983	31.339	-0.119	-0.119	0.000	0.000	0.000	0.000
147	B	147	TRP	0	-0.080	-0.052	30.223	-0.005	-0.005	0.000	0.000	0.000	0.000
148	B	148	PHE	0	0.017	-0.008	25.764	-0.009	-0.009	0.000	0.000	0.000	0.000
149	B	149	GLN	0	-0.037	-0.022	31.111	-0.008	-0.008	0.000	0.000	0.000	0.000
150	B	150	LYS	1	0.783	0.897	33.672	-0.125	-0.125	0.000	0.000	0.000	0.000
151	B	151	GLN	0	0.069	0.018	32.994	0.017	0.017	0.000	0.000	0.000	0.000
152	B	152	GLU	-1	-0.795	-0.878	32.747	0.125	0.125	0.000	0.000	0.000	0.000
153	B	153	VAL	0	-0.002	0.006	28.544	0.003	0.003	0.000	0.000	0.000	0.000
154	B	154	GLN	0	0.000	-0.006	26.997	0.007	0.007	0.000	0.000	0.000	0.000
155	B	155	ASP	-1	-0.762	-0.860	27.661	0.138	0.138	0.000	0.000	0.000	0.000
156	B	156	TYR	0	-0.066	-0.030	27.999	-0.001	-0.001	0.000	0.000	0.000	0.000
157	B	157	MET	0	-0.040	-0.015	24.482	0.012	0.012	0.000	0.000	0.000	0.000
158	B	158	GLU	-1	-0.795	-0.890	23.943	0.207	0.207	0.000	0.000	0.000	0.000
159	B	159	ARG	1	0.813	0.887	25.219	-0.141	-0.141	0.000	0.000	0.000	0.000
160	B	160	ASP	-1	-0.883	-0.931	26.562	0.180	0.180	0.000	0.000	0.000	0.000
161	B	161	ASN	0	0.028	0.022	20.808	0.017	0.017	0.000	0.000	0.000	0.000
162	B	162	PHE	0	0.092	0.053	20.576	0.029	0.029	0.000	0.000	0.000	0.000
163	B	163	SER	0	-0.053	-0.040	22.769	0.027	0.027	0.000	0.000	0.000	0.000
164	B	164	GLY	0	-0.003	-0.013	24.882	0.011	0.011	0.000	0.000	0.000	0.000
165	B	165	LEU	0	0.019	0.007	20.045	0.004	0.004	0.000	0.000	0.000	0.000
166	B	166	ARG	1	0.812	0.895	20.151	-0.200	-0.200	0.000	0.000	0.000	0.000
167	B	167	LYS	1	0.806	0.892	21.668	-0.200	-0.200	0.000	0.000	0.000	0.000
168	B	168	LEU	0	-0.019	0.005	22.455	-0.004	-0.004	0.000	0.000	0.000	0.000
169	B	169	VAL	0	0.012	0.007	16.859	0.009	0.009	0.000	0.000	0.000	0.000
170	B	170	ILE	0	0.014	0.012	16.080	0.015	0.015	0.000	0.000	0.000	0.000
171	B	171	ASP	-1	-0.833	-0.911	19.169	0.255	0.255	0.000	0.000	0.000	0.000
172	B	172	PRO	0	-0.034	-0.032	21.856	-0.012	-0.012	0.000	0.000	0.000	0.000
173	B	173	GLY	0	0.033	0.015	18.470	-0.005	-0.005	0.000	0.000	0.000	0.000
174	B	174	VAL	0	0.000	-0.002	17.524	0.012	0.012	0.000	0.000	0.000	0.000
175	B	175	LYS	1	0.897	0.957	19.403	-0.233	-0.233	0.000	0.000	0.000	0.000
176	B	176	LYS	1	0.848	0.913	21.476	-0.413	-0.413	0.000	0.000	0.000	0.000
177	B	177	GLY	0	-0.011	0.011	19.336	0.003	0.003	0.000	0.000	0.000	0.000
178	B	178	TYR	0	0.004	0.013	15.733	-0.035	-0.035	0.000	0.000	0.000	0.000
179	B	179	LEU	0	-0.063	-0.015	13.544	0.107	0.107	0.000	0.000	0.000	0.000
180	B	180	THR	0	0.016	-0.011	11.056	-0.102	-0.102	0.000	0.000	0.000	0.000
181	B	181	ALA	0	0.017	-0.005	13.420	0.024	0.024	0.000	0.000	0.000	0.000
182	B	182	ASP	-1	-0.875	-0.938	8.723	0.265	0.265	0.000	0.000	0.000	0.000
183	B	183	ASP	-1	-0.753	-0.833	9.183	1.204	1.204	0.000	0.000	0.000	0.000
184	B	184	VAL	0	-0.016	-0.008	10.517	0.041	0.041	0.000	0.000	0.000	0.000
185	B	185	GLN	0	-0.010	-0.002	11.139	0.001	0.001	0.000	0.000	0.000	0.000
186	B	186	ALA	0	0.018	0.016	8.005	-0.022	-0.022	0.000	0.000	0.000	0.000
187	B	187	TYR	0	-0.037	-0.060	9.841	0.085	0.085	0.000	0.000	0.000	0.000
188	B	188	MET	0	-0.016	0.017	12.827	-0.042	-0.042	0.000	0.000	0.000	0.000
189	B	189	ASN	0	-0.040	-0.023	11.432	-0.094	-0.094	0.000	0.000	0.000	0.000
190	B	190	SER	0	-0.045	-0.025	11.811	-0.052	-0.052	0.000	0.000	0.000	0.000
191	B	191	TRP	0	-0.025	-0.048	13.442	-0.058	-0.058	0.000	0.000	0.000	0.000
192	B	192	GLU	-1	-0.917	-0.963	16.294	0.176	0.176	0.000	0.000	0.000	0.000
193	B	193	ASN	0	-0.086	-0.046	14.170	-0.093	-0.093	0.000	0.000	0.000	0.000
194	B	194	GLY	0	0.026	0.027	16.571	-0.006	-0.006	0.000	0.000	0.000	0.000
195	B	195	SER	0	0.018	-0.022	18.011	-0.056	-0.056	0.000	0.000	0.000	0.000
196	B	196	VAL	0	0.053	0.019	21.565	0.014	0.014	0.000	0.000	0.000	0.000
197	B	197	LEU	0	-0.006	0.009	23.246	-0.002	-0.002	0.000	0.000	0.000	0.000
198	B	198	SER	0	-0.015	0.009	22.002	-0.009	-0.009	0.000	0.000	0.000	0.000
199	B	199	MET	0	-0.041	-0.007	18.458	-0.006	-0.006	0.000	0.000	0.000	0.000
200	B	200	LEU	0	-0.029	-0.017	22.393	-0.001	-0.001	0.000	0.000	0.000	0.000
201	B	201	SER	0	-0.062	-0.052	25.837	-0.020	-0.020	0.000	0.000	0.000	0.000
202	B	202	TYR	0	-0.004	-0.008	20.213	-0.010	-0.010	0.000	0.000	0.000	0.000
203	B	203	TYR	0	0.044	0.002	23.985	-0.013	-0.013	0.000	0.000	0.000	0.000
204	B	204	ARG	1	0.807	0.917	28.349	-0.162	-0.162	0.000	0.000	0.000	0.000
205	B	205	ASN	0	-0.015	-0.001	28.456	-0.022	-0.022	0.000	0.000	0.000	0.000
206	B	206	LEU	0	-0.047	-0.021	28.760	-0.006	-0.006	0.000	0.000	0.000	0.000
207	B	207	LYS	1	0.845	0.928	32.038	-0.122	-0.122	0.000	0.000	0.000	0.000
208	B	208	ILE	0	0.011	0.001	32.357	-0.002	-0.002	0.000	0.000	0.000	0.000
209	B	209	PHE	0	-0.022	-0.012	32.804	-0.001	-0.001	0.000	0.000	0.000	0.000
210	B	210	THR	0	-0.032	-0.045	38.671	-0.007	-0.007	0.000	0.000	0.000	0.000
211	B	211	GLU	-1	-0.815	-0.903	41.889	0.079	0.079	0.000	0.000	0.000	0.000
212	B	212	GLU	-1	-0.811	-0.879	44.002	0.076	0.076	0.000	0.000	0.000	0.000
213	B	213	ASP	-1	-0.845	-0.911	38.572	0.104	0.104	0.000	0.000	0.000	0.000
214	B	214	LEU	0	-0.013	-0.004	38.270	0.004	0.004	0.000	0.000	0.000	0.000
215	B	215	ARG	1	0.746	0.833	40.606	-0.075	-0.075	0.000	0.000	0.000	0.000
216	B	216	ARG	1	0.756	0.882	34.560	-0.120	-0.120	0.000	0.000	0.000	0.000
217	B	217	LYS	1	0.842	0.909	38.682	-0.084	-0.084	0.000	0.000	0.000	0.000
218	B	218	SER	0	0.049	0.019	33.455	0.003	0.003	0.000	0.000	0.000	0.000
219	B	219	LEU	0	-0.031	-0.026	28.888	-0.005	-0.005	0.000	0.000	0.000	0.000
220	B	220	PHE	0	-0.002	0.000	27.252	-0.002	-0.002	0.000	0.000	0.000	0.000
221	B	221	PRO	0	0.007	0.007	32.058	0.000	0.000	0.000	0.000	0.000	0.000
222	B	222	LEU	0	0.000	0.012	29.977	0.006	0.006	0.000	0.000	0.000	0.000
223	B	223	GLU	-1	-0.918	-0.941	34.076	0.070	0.070	0.000	0.000	0.000	0.000
224	B	224	GLU	-1	-0.855	-0.933	32.773	0.094	0.094	0.000	0.000	0.000	0.000
225	B	225	GLU	-1	-0.825	-0.894	33.961	0.101	0.101	0.000	0.000	0.000	0.000
226	B	226	VAL	0	-0.041	-0.030	34.456	0.005	0.005	0.000	0.000	0.000	0.000
227	B	227	LEU	0	-0.024	0.005	26.706	-0.005	-0.005	0.000	0.000	0.000	0.000
228	B	228	ASN	0	0.001	-0.024	31.174	0.009	0.009	0.000	0.000	0.000	0.000
229	B	229	ILE	0	0.010	0.021	24.499	-0.005	-0.005	0.000	0.000	0.000	0.000
230	B	230	PRO	0	-0.007	-0.001	25.489	0.005	0.005	0.000	0.000	0.000	0.000
231	B	231	VAL	0	0.014	0.003	24.510	0.015	0.015	0.000	0.000	0.000	0.000
232	B	232	GLN	0	-0.035	-0.025	22.666	-0.022	-0.022	0.000	0.000	0.000	0.000
233	B	233	ILE	0	0.011	0.012	22.991	0.028	0.028	0.000	0.000	0.000	0.000
234	B	234	ILE	0	-0.034	-0.016	19.767	-0.012	-0.012	0.000	0.000	0.000	0.000
235	B	235	TRP	0	0.035	0.013	22.432	0.035	0.035	0.000	0.000	0.000	0.000
236	B	236	GLY	0	-0.003	-0.003	24.286	-0.011	-0.011	0.000	0.000	0.000	0.000
237	B	237	ASN	0	-0.007	-0.025	25.360	-0.008	-0.008	0.000	0.000	0.000	0.000
238	B	238	GLN	0	-0.037	-0.016	27.684	-0.024	-0.024	0.000	0.000	0.000	0.000
239	B	239	ASP	-1	-0.699	-0.797	25.626	0.324	0.324	0.000	0.000	0.000	0.000
240	B	240	PRO	0	-0.042	-0.021	26.687	-0.017	-0.017	0.000	0.000	0.000	0.000
241	B	241	THR	0	-0.067	-0.053	26.405	-0.009	-0.009	0.000	0.000	0.000	0.000
242	B	242	PHE	0	-0.021	-0.011	25.641	-0.011	-0.011	0.000	0.000	0.000	0.000
243	B	243	MET	0	-0.009	0.010	29.216	0.004	0.004	0.000	0.000	0.000	0.000
244	B	244	PRO	0	0.041	0.018	31.390	0.004	0.004	0.000	0.000	0.000	0.000
245	B	245	GLU	-1	-0.741	-0.861	32.388	0.172	0.172	0.000	0.000	0.000	0.000
246	B	246	ASN	0	-0.092	-0.072	30.751	-0.010	-0.010	0.000	0.000	0.000	0.000
247	B	247	LEU	0	-0.006	0.009	28.300	0.002	0.002	0.000	0.000	0.000	0.000
248	B	248	ASP	-1	-0.855	-0.895	32.308	0.160	0.160	0.000	0.000	0.000	0.000
249	B	249	GLY	0	0.045	0.016	36.057	-0.005	-0.005	0.000	0.000	0.000	0.000
250	B	250	ILE	0	-0.008	-0.003	29.522	-0.003	-0.003	0.000	0.000	0.000	0.000
251	B	251	GLU	-1	-0.884	-0.953	33.556	0.150	0.150	0.000	0.000	0.000	0.000
252	B	252	GLU	-1	-0.961	-0.943	34.954	0.105	0.105	0.000	0.000	0.000	0.000
253	B	253	TYR	0	-0.051	-0.057	33.253	-0.002	-0.002	0.000	0.000	0.000	0.000
254	B	254	VAL	0	-0.028	0.003	28.832	0.003	0.003	0.000	0.000	0.000	0.000
255	B	255	PRO	0	0.031	0.016	32.169	0.005	0.005	0.000	0.000	0.000	0.000
256	B	256	ASN	0	-0.083	-0.022	30.071	0.003	0.003	0.000	0.000	0.000	0.000
257	B	257	ILE	0	0.048	0.024	28.020	0.013	0.013	0.000	0.000	0.000	0.000
258	B	258	SER	0	-0.062	-0.021	27.275	-0.010	-0.010	0.000	0.000	0.000	0.000
259	B	259	VAL	0	0.021	-0.002	27.473	0.016	0.016	0.000	0.000	0.000	0.000
260	B	260	HIS	0	-0.065	-0.027	24.447	-0.024	-0.024	0.000	0.000	0.000	0.000
261	B	261	ARG	1	0.855	0.911	26.587	-0.183	-0.183	0.000	0.000	0.000	0.000
262	B	262	LEU	0	0.021	0.021	22.316	-0.012	-0.012	0.000	0.000	0.000	0.000
263	B	263	ALA	0	0.010	-0.006	26.765	-0.002	-0.002	0.000	0.000	0.000	0.000
264	B	264	GLU	-1	-0.909	-0.933	26.631	0.261	0.261	0.000	0.000	0.000	0.000
265	B	265	ALA	0	0.004	0.010	22.649	0.021	0.021	0.000	0.000	0.000	0.000
266	B	266	SER	0	-0.044	-0.044	23.480	-0.027	-0.027	0.000	0.000	0.000	0.000
267	B	267	HIS	1	0.810	0.881	21.636	-0.362	-0.362	0.000	0.000	0.000	0.000
268	B	268	ALA	0	0.025	0.025	17.514	0.017	0.017	0.000	0.000	0.000	0.000
269	B	269	PRO	0	0.070	0.023	18.292	0.050	0.050	0.000	0.000	0.000	0.000
270	B	270	GLN	0	0.011	0.010	14.081	-0.063	-0.063	0.000	0.000	0.000	0.000
271	B	271	HIS	0	0.035	0.031	13.341	0.161	0.161	0.000	0.000	0.000	0.000
272	B	272	GLU	-1	-0.851	-0.913	15.340	0.378	0.378	0.000	0.000	0.000	0.000
273	B	273	LYS	1	0.799	0.890	18.748	-0.390	-0.390	0.000	0.000	0.000	0.000
274	B	274	PRO	0	0.041	0.039	14.641	-0.025	-0.025	0.000	0.000	0.000	0.000
275	B	275	GLN	0	0.064	0.021	16.541	0.018	0.018	0.000	0.000	0.000	0.000
276	B	276	GLU	-1	-0.833	-0.911	18.043	0.317	0.317	0.000	0.000	0.000	0.000
277	B	277	VAL	0	0.005	-0.003	16.903	-0.027	-0.027	0.000	0.000	0.000	0.000
278	B	278	ASN	0	0.010	-0.017	12.719	-0.047	-0.047	0.000	0.000	0.000	0.000
279	B	279	ASN	0	-0.028	-0.017	16.901	-0.058	-0.058	0.000	0.000	0.000	0.000
280	B	280	VAL	0	-0.026	-0.004	20.236	-0.037	-0.037	0.000	0.000	0.000	0.000
281	B	281	MET	0	-0.027	-0.005	14.440	-0.007	-0.007	0.000	0.000	0.000	0.000
282	B	282	TRP	0	0.007	-0.013	14.731	-0.075	-0.075	0.000	0.000	0.000	0.000
283	B	283	ASN	0	-0.067	-0.031	19.711	-0.053	-0.053	0.000	0.000	0.000	0.000
284	B	284	PHE	0	-0.006	-0.007	21.085	-0.032	-0.032	0.000	0.000	0.000	0.000
285	B	285	LEU	0	0.023	0.010	16.670	-0.034	-0.034	0.000	0.000	0.000	0.000
286	B	286	ASN	0	0.023	0.011	20.866	-0.024	-0.024	0.000	0.000	0.000	0.000
287	B	287	LYS	1	0.863	0.973	23.144	-0.254	-0.254	0.000	0.000	0.000	0.000

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