FMO DATABASE

FMODB ID: N9Q9Q

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	OptHSide
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	-4613086.274269
FMO2-HF: Nuclear repulsion	4495237.581997
FMO2-HF: Total energy	-117848.692272
FMO2-MP2: Total energy	-118193.572996

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	-5.845	8.831	-6.23	-11.137	-0.021

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 : 0.004 / q_NPA : 0.010

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	0.980	0.975	2.443	-6.615	-2.799	2.502	-2.236	-4.083	0.007
4	B	4	GLN	0	0.006	0.017	4.959	-0.113	-0.048	-0.001	-0.007	-0.056	0.000
5	B	5	TYR	0	-0.012	-0.023	8.578	0.273	0.273	0.000	0.000	0.000	0.000
6	B	6	ILE	0	-0.011	-0.008	11.920	-0.113	-0.113	0.000	0.000	0.000	0.000
7	B	7	ASN	0	-0.089	-0.047	14.338	0.082	0.082	0.000	0.000	0.000	0.000
8	B	8	VAL	0	0.040	0.021	17.530	-0.010	-0.010	0.000	0.000	0.000	0.000
9	B	9	ASN	0	-0.027	-0.029	20.023	0.007	0.007	0.000	0.000	0.000	0.000
10	B	10	GLY	0	-0.027	-0.009	23.223	0.016	0.016	0.000	0.000	0.000	0.000
11	B	11	VAL	0	-0.056	-0.029	19.433	0.012	0.012	0.000	0.000	0.000	0.000
12	B	12	ASN	0	-0.049	-0.028	16.384	-0.056	-0.056	0.000	0.000	0.000	0.000
13	B	13	LEU	0	-0.009	-0.009	14.399	0.048	0.048	0.000	0.000	0.000	0.000
14	B	14	HIS	0	0.004	-0.023	7.431	-0.272	-0.272	0.000	0.000	0.000	0.000
15	B	15	TYR	0	-0.017	-0.012	7.502	0.154	0.154	0.000	0.000	0.000	0.000
16	B	16	ILE	0	-0.018	-0.013	2.515	-0.098	-0.873	4.084	-0.745	-2.564	-0.002
17	B	17	SER	0	-0.006	0.002	3.308	-0.466	0.052	0.015	-0.160	-0.373	0.000
18	B	18	LYS	1	0.845	0.905	2.563	-12.693	-8.194	2.220	-2.989	-3.731	-0.025
19	B	19	GLY	0	0.088	0.054	3.753	0.129	0.276	0.008	-0.055	-0.100	-0.001
20	B	20	GLN	0	-0.057	-0.034	6.908	-0.234	-0.234	0.000	0.000	0.000	0.000
21	B	21	GLY	0	0.055	0.038	10.276	0.109	0.109	0.000	0.000	0.000	0.000
22	B	22	GLU	-1	-0.859	-0.921	13.654	0.033	0.033	0.000	0.000	0.000	0.000
23	B	23	LEU	0	0.009	0.025	11.523	0.030	0.030	0.000	0.000	0.000	0.000
24	B	24	MET	0	-0.038	-0.007	11.532	0.086	0.086	0.000	0.000	0.000	0.000
25	B	25	LEU	0	0.015	0.013	10.852	0.025	0.025	0.000	0.000	0.000	0.000
26	B	26	PHE	0	0.009	-0.016	9.796	0.056	0.056	0.000	0.000	0.000	0.000
27	B	27	LEU	0	0.011	-0.002	12.151	0.012	0.012	0.000	0.000	0.000	0.000
28	B	28	HIS	0	-0.007	0.012	12.820	0.002	0.002	0.000	0.000	0.000	0.000
29	B	29	GLY	0	0.028	-0.001	15.061	-0.073	-0.073	0.000	0.000	0.000	0.000
30	B	30	PHE	0	-0.027	0.017	17.344	0.040	0.040	0.000	0.000	0.000	0.000
31	B	31	PRO	0	-0.035	-0.021	18.916	-0.008	-0.008	0.000	0.000	0.000	0.000
32	B	32	ASP	-1	-0.802	-0.903	14.150	0.604	0.604	0.000	0.000	0.000	0.000
33	B	33	PHE	0	0.027	-0.015	8.504	0.002	0.002	0.000	0.000	0.000	0.000
34	B	34	SER	0	-0.013	-0.031	7.559	0.284	0.284	0.000	0.000	0.000	0.000
35	B	35	HIS	0	-0.056	-0.035	6.151	0.734	0.734	0.000	0.000	0.000	0.000
36	B	36	ILE	0	-0.040	-0.015	8.049	0.025	0.025	0.000	0.000	0.000	0.000
37	B	37	TRP	0	-0.016	-0.020	8.956	-0.131	-0.131	0.000	0.000	0.000	0.000
38	B	38	ARG	1	0.823	0.911	6.421	-1.220	-1.220	0.000	0.000	0.000	0.000
39	B	39	HIS	0	0.046	0.006	7.358	0.159	0.159	0.000	0.000	0.000	0.000
40	B	40	GLN	0	0.000	-0.007	10.281	-0.014	-0.014	0.000	0.000	0.000	0.000
41	B	41	ILE	0	-0.009	0.002	3.853	-0.380	-0.115	0.003	-0.038	-0.230	0.000
42	B	42	ASP	-1	-0.871	-0.929	5.347	3.397	3.397	0.000	0.000	0.000	0.000
43	B	43	GLU	-1	-0.895	-0.903	7.269	0.639	0.639	0.000	0.000	0.000	0.000
44	B	44	PHE	0	0.017	-0.018	10.273	-0.112	-0.112	0.000	0.000	0.000	0.000
45	B	45	SER	0	-0.068	-0.047	6.415	0.042	0.042	0.000	0.000	0.000	0.000
46	B	46	ASN	0	-0.076	-0.039	8.418	0.010	0.010	0.000	0.000	0.000	0.000
47	B	47	ASP	-1	-0.911	-0.954	10.895	0.313	0.313	0.000	0.000	0.000	0.000
48	B	48	PHE	0	-0.037	-0.013	11.206	-0.084	-0.084	0.000	0.000	0.000	0.000
49	B	49	HIS	0	-0.007	0.005	7.397	-0.166	-0.166	0.000	0.000	0.000	0.000
50	B	50	THR	0	-0.034	-0.015	6.190	0.187	0.187	0.000	0.000	0.000	0.000
51	B	51	VAL	0	0.026	0.003	6.349	-0.351	-0.351	0.000	0.000	0.000	0.000
52	B	52	ALA	0	-0.009	0.000	6.789	0.171	0.171	0.000	0.000	0.000	0.000
53	B	53	LEU	0	0.009	0.008	8.173	0.100	0.100	0.000	0.000	0.000	0.000
54	B	54	ASP	-1	-0.729	-0.821	10.441	1.094	1.094	0.000	0.000	0.000	0.000
55	B	55	LEU	0	0.016	0.027	12.559	-0.131	-0.131	0.000	0.000	0.000	0.000
56	B	56	ARG	1	0.874	0.902	16.260	-0.044	-0.044	0.000	0.000	0.000	0.000
57	B	57	GLY	0	-0.009	-0.012	18.781	0.018	0.018	0.000	0.000	0.000	0.000
58	B	58	TYR	0	-0.018	-0.008	15.052	0.008	0.008	0.000	0.000	0.000	0.000
59	B	59	ASN	0	0.001	-0.021	9.686	-0.091	-0.091	0.000	0.000	0.000	0.000
60	B	60	LEU	0	0.019	0.019	9.596	-0.083	-0.083	0.000	0.000	0.000	0.000
61	B	61	SER	0	-0.006	-0.003	13.604	-0.119	-0.119	0.000	0.000	0.000	0.000
62	B	62	GLU	-1	-0.839	-0.889	15.255	-0.085	-0.085	0.000	0.000	0.000	0.000
63	B	63	LYS	1	0.815	0.909	16.877	-0.080	-0.080	0.000	0.000	0.000	0.000
64	B	64	PRO	0	0.015	0.038	21.676	-0.012	-0.012	0.000	0.000	0.000	0.000
65	B	65	SER	0	0.039	0.024	24.716	0.016	0.016	0.000	0.000	0.000	0.000
66	B	66	GLY	0	0.024	0.015	28.137	-0.004	-0.004	0.000	0.000	0.000	0.000
67	B	67	LEU	0	0.034	-0.001	28.946	0.004	0.004	0.000	0.000	0.000	0.000
68	B	68	GLU	-1	-0.892	-0.940	29.661	0.030	0.030	0.000	0.000	0.000	0.000
69	B	69	SER	0	-0.053	-0.018	25.842	-0.005	-0.005	0.000	0.000	0.000	0.000
70	B	70	TYR	0	-0.039	-0.053	22.196	0.010	0.010	0.000	0.000	0.000	0.000
71	B	71	GLU	-1	-0.848	-0.925	26.271	0.074	0.074	0.000	0.000	0.000	0.000
72	B	72	ILE	0	-0.009	-0.009	25.384	0.001	0.001	0.000	0.000	0.000	0.000
73	B	73	ASP	-1	-0.793	-0.888	26.260	0.057	0.057	0.000	0.000	0.000	0.000
74	B	74	VAL	0	-0.020	0.000	24.534	-0.007	-0.007	0.000	0.000	0.000	0.000
75	B	75	LEU	0	-0.002	-0.005	21.461	-0.002	-0.002	0.000	0.000	0.000	0.000
76	B	76	VAL	0	-0.007	-0.014	21.623	0.004	0.004	0.000	0.000	0.000	0.000
77	B	77	GLU	-1	-0.732	-0.814	22.796	-0.021	-0.021	0.000	0.000	0.000	0.000
78	B	78	ASP	-1	-0.790	-0.850	18.904	0.029	0.029	0.000	0.000	0.000	0.000
79	B	79	ILE	0	-0.060	-0.026	17.164	-0.015	-0.015	0.000	0.000	0.000	0.000
80	B	80	ARG	1	0.783	0.857	18.680	0.010	0.010	0.000	0.000	0.000	0.000
81	B	81	GLN	0	-0.005	-0.025	20.480	-0.038	-0.038	0.000	0.000	0.000	0.000
82	B	82	VAL	0	-0.016	0.003	13.865	-0.040	-0.040	0.000	0.000	0.000	0.000
83	B	83	ILE	0	-0.021	-0.009	15.868	-0.049	-0.049	0.000	0.000	0.000	0.000
84	B	84	GLU	-1	-0.782	-0.865	17.278	-0.102	-0.102	0.000	0.000	0.000	0.000
85	B	85	GLY	0	-0.022	-0.002	17.642	-0.030	-0.030	0.000	0.000	0.000	0.000
86	B	86	LEU	0	-0.086	-0.042	11.433	-0.079	-0.079	0.000	0.000	0.000	0.000
87	B	87	GLY	0	-0.070	-0.029	14.827	-0.046	-0.046	0.000	0.000	0.000	0.000
88	B	88	TYR	0	-0.079	-0.041	13.017	-0.007	-0.007	0.000	0.000	0.000	0.000
89	B	89	SER	0	0.024	0.004	18.584	0.001	0.001	0.000	0.000	0.000	0.000
90	B	90	SER	0	-0.040	-0.030	20.315	0.010	0.010	0.000	0.000	0.000	0.000
91	B	91	CYS	0	-0.053	-0.014	15.924	-0.011	-0.011	0.000	0.000	0.000	0.000
92	B	92	THR	0	-0.002	0.005	16.026	0.014	0.014	0.000	0.000	0.000	0.000
93	B	93	LEU	0	0.007	0.006	15.576	0.018	0.018	0.000	0.000	0.000	0.000
94	B	94	VAL	0	0.004	0.000	14.203	0.004	0.004	0.000	0.000	0.000	0.000
95	B	95	VAL	0	0.003	0.008	15.409	0.034	0.034	0.000	0.000	0.000	0.000
96	B	96	HIS	0	-0.007	-0.015	16.926	0.039	0.039	0.000	0.000	0.000	0.000
97	B	97	ASP	-1	-0.735	-0.850	18.919	0.307	0.307	0.000	0.000	0.000	0.000
98	B	98	TRP	0	-0.010	-0.037	20.941	-0.026	-0.026	0.000	0.000	0.000	0.000
99	B	99	GLY	0	0.060	0.035	18.236	-0.032	-0.032	0.000	0.000	0.000	0.000
100	B	100	ALA	0	-0.010	-0.001	19.234	-0.020	-0.020	0.000	0.000	0.000	0.000
101	B	101	GLY	0	-0.014	0.009	21.662	-0.027	-0.027	0.000	0.000	0.000	0.000
102	B	102	ILE	0	-0.008	-0.008	20.544	-0.023	-0.023	0.000	0.000	0.000	0.000
103	B	103	GLY	0	0.030	0.011	20.785	-0.022	-0.022	0.000	0.000	0.000	0.000
104	B	104	TRP	0	0.014	-0.016	21.543	-0.019	-0.019	0.000	0.000	0.000	0.000
105	B	105	THR	0	-0.039	-0.033	24.844	-0.017	-0.017	0.000	0.000	0.000	0.000
106	B	106	PHE	0	0.013	-0.002	21.196	-0.011	-0.011	0.000	0.000	0.000	0.000
107	B	107	ALA	0	0.011	0.006	23.592	-0.014	-0.014	0.000	0.000	0.000	0.000
108	B	108	TYR	0	-0.077	-0.058	25.095	-0.004	-0.004	0.000	0.000	0.000	0.000
109	B	109	ARG	1	0.826	0.919	27.765	-0.072	-0.072	0.000	0.000	0.000	0.000
110	B	110	TYR	0	-0.037	-0.003	25.106	-0.010	-0.010	0.000	0.000	0.000	0.000
111	B	111	PRO	0	0.019	0.018	25.344	0.003	0.003	0.000	0.000	0.000	0.000
112	B	112	GLU	-1	-0.882	-0.957	25.872	0.038	0.038	0.000	0.000	0.000	0.000
113	B	113	TYR	0	-0.070	-0.057	21.445	-0.003	-0.003	0.000	0.000	0.000	0.000
114	B	114	VAL	0	-0.064	-0.039	20.583	0.009	0.009	0.000	0.000	0.000	0.000
115	B	115	GLN	0	-0.020	-0.002	20.148	-0.011	-0.011	0.000	0.000	0.000	0.000
116	B	116	LYS	1	0.834	0.919	20.677	-0.185	-0.185	0.000	0.000	0.000	0.000
117	B	117	LEU	0	0.020	0.023	20.273	0.008	0.008	0.000	0.000	0.000	0.000
118	B	118	ILE	0	-0.014	-0.006	17.251	0.000	0.000	0.000	0.000	0.000	0.000
119	B	119	ALA	0	0.008	0.003	19.103	0.026	0.026	0.000	0.000	0.000	0.000
120	B	120	PHE	0	0.030	0.003	17.035	0.007	0.007	0.000	0.000	0.000	0.000
121	B	121	ASN	0	-0.028	-0.007	21.329	-0.004	-0.004	0.000	0.000	0.000	0.000
122	B	122	GLY	0	0.042	0.012	22.312	0.028	0.028	0.000	0.000	0.000	0.000
123	B	123	PRO	0	-0.054	-0.005	24.577	-0.010	-0.010	0.000	0.000	0.000	0.000
124	B	124	HIS	0	0.084	0.049	26.924	0.002	0.002	0.000	0.000	0.000	0.000
125	B	125	PRO	0	0.000	-0.008	27.838	-0.008	-0.008	0.000	0.000	0.000	0.000
126	B	126	TYR	0	0.039	-0.004	30.706	-0.006	-0.006	0.000	0.000	0.000	0.000
127	B	127	THR	0	-0.012	-0.023	32.190	-0.004	-0.004	0.000	0.000	0.000	0.000
128	B	128	PHE	0	0.045	0.028	30.889	-0.001	-0.001	0.000	0.000	0.000	0.000
129	B	129	MET	0	-0.002	0.017	33.023	-0.002	-0.002	0.000	0.000	0.000	0.000
130	B	130	ARG	1	0.796	0.891	35.940	-0.125	-0.125	0.000	0.000	0.000	0.000
131	B	131	GLU	-1	-0.765	-0.869	34.850	0.118	0.118	0.000	0.000	0.000	0.000
132	B	132	LEU	0	-0.037	-0.013	33.852	-0.003	-0.003	0.000	0.000	0.000	0.000
133	B	133	ARG	1	0.830	0.906	37.384	-0.093	-0.093	0.000	0.000	0.000	0.000
134	B	134	THR	0	-0.093	-0.064	40.322	-0.004	-0.004	0.000	0.000	0.000	0.000
135	B	135	ASN	0	-0.033	-0.015	37.453	-0.004	-0.004	0.000	0.000	0.000	0.000
136	B	136	LYS	1	0.885	0.916	39.117	-0.086	-0.086	0.000	0.000	0.000	0.000
137	B	137	ASN	0	0.022	0.013	36.890	-0.003	-0.003	0.000	0.000	0.000	0.000
138	B	138	GLN	0	0.057	0.032	31.287	0.010	0.010	0.000	0.000	0.000	0.000
139	B	139	GLN	0	-0.004	-0.004	34.855	0.000	0.000	0.000	0.000	0.000	0.000
140	B	140	LYS	1	0.849	0.920	35.591	-0.130	-0.130	0.000	0.000	0.000	0.000
141	B	141	ALA	0	-0.020	-0.002	31.891	0.002	0.002	0.000	0.000	0.000	0.000
142	B	142	SER	0	0.034	0.008	31.257	0.010	0.010	0.000	0.000	0.000	0.000
143	B	143	GLU	-1	-0.846	-0.903	32.716	0.113	0.113	0.000	0.000	0.000	0.000
144	B	144	TYR	0	-0.018	-0.016	26.084	-0.013	-0.013	0.000	0.000	0.000	0.000
145	B	145	MET	0	0.024	0.023	28.082	-0.007	-0.007	0.000	0.000	0.000	0.000
146	B	146	LYS	1	0.966	0.985	31.466	-0.091	-0.091	0.000	0.000	0.000	0.000
147	B	147	TRP	0	-0.081	-0.051	30.125	-0.004	-0.004	0.000	0.000	0.000	0.000
148	B	148	PHE	0	0.025	0.002	25.925	-0.007	-0.007	0.000	0.000	0.000	0.000
149	B	149	GLN	0	-0.057	-0.032	31.376	-0.009	-0.009	0.000	0.000	0.000	0.000
150	B	150	LYS	1	0.806	0.920	33.891	-0.094	-0.094	0.000	0.000	0.000	0.000
151	B	151	GLN	0	0.065	0.008	33.286	0.012	0.012	0.000	0.000	0.000	0.000
152	B	152	GLU	-1	-0.827	-0.894	33.119	0.090	0.090	0.000	0.000	0.000	0.000
153	B	153	VAL	0	-0.008	-0.004	28.639	0.002	0.002	0.000	0.000	0.000	0.000
154	B	154	GLN	0	0.005	-0.009	26.572	0.006	0.006	0.000	0.000	0.000	0.000
155	B	155	ASP	-1	-0.763	-0.866	27.540	0.095	0.095	0.000	0.000	0.000	0.000
156	B	156	TYR	0	-0.063	-0.025	28.013	0.000	0.000	0.000	0.000	0.000	0.000
157	B	157	MET	0	-0.059	-0.028	24.488	0.012	0.012	0.000	0.000	0.000	0.000
158	B	158	GLU	-1	-0.788	-0.886	24.010	0.128	0.128	0.000	0.000	0.000	0.000
159	B	159	ARG	1	0.817	0.908	25.241	-0.101	-0.101	0.000	0.000	0.000	0.000
160	B	160	ASP	-1	-0.901	-0.954	26.924	0.135	0.135	0.000	0.000	0.000	0.000
161	B	161	ASN	0	0.035	0.021	21.201	0.011	0.011	0.000	0.000	0.000	0.000
162	B	162	PHE	0	0.077	0.048	20.497	0.027	0.027	0.000	0.000	0.000	0.000
163	B	163	SER	0	-0.047	-0.036	22.873	0.026	0.026	0.000	0.000	0.000	0.000
164	B	164	GLY	0	-0.011	-0.015	25.129	0.011	0.011	0.000	0.000	0.000	0.000
165	B	165	LEU	0	0.039	0.008	19.995	0.005	0.005	0.000	0.000	0.000	0.000
166	B	166	ARG	1	0.840	0.913	20.369	-0.156	-0.156	0.000	0.000	0.000	0.000
167	B	167	LYS	1	0.909	0.968	21.798	-0.149	-0.149	0.000	0.000	0.000	0.000
168	B	168	LEU	0	-0.066	-0.019	22.473	0.002	0.002	0.000	0.000	0.000	0.000
169	B	169	VAL	0	0.025	0.005	17.067	0.006	0.006	0.000	0.000	0.000	0.000
170	B	170	ILE	0	-0.009	0.007	16.258	0.025	0.025	0.000	0.000	0.000	0.000
171	B	171	ASP	-1	-0.885	-0.956	19.328	0.236	0.236	0.000	0.000	0.000	0.000
172	B	172	PRO	0	-0.035	-0.023	21.957	-0.004	-0.004	0.000	0.000	0.000	0.000
173	B	173	GLY	0	0.053	0.016	18.573	0.001	0.001	0.000	0.000	0.000	0.000
174	B	174	VAL	0	-0.005	-0.005	18.159	0.011	0.011	0.000	0.000	0.000	0.000
175	B	175	LYS	1	0.887	0.946	19.970	-0.211	-0.211	0.000	0.000	0.000	0.000
176	B	176	LYS	1	0.822	0.896	21.645	-0.359	-0.359	0.000	0.000	0.000	0.000
177	B	177	GLY	0	0.006	0.020	19.879	-0.001	-0.001	0.000	0.000	0.000	0.000
178	B	178	TYR	0	-0.018	0.004	16.188	-0.022	-0.022	0.000	0.000	0.000	0.000
179	B	179	LEU	0	-0.063	-0.007	13.740	0.095	0.095	0.000	0.000	0.000	0.000
180	B	180	THR	0	-0.004	-0.018	11.834	-0.093	-0.093	0.000	0.000	0.000	0.000
181	B	181	ALA	0	0.024	-0.006	14.044	0.009	0.009	0.000	0.000	0.000	0.000
182	B	182	ASP	-1	-0.884	-0.943	9.305	0.298	0.298	0.000	0.000	0.000	0.000
183	B	183	ASP	-1	-0.758	-0.850	9.715	1.066	1.066	0.000	0.000	0.000	0.000
184	B	184	VAL	0	-0.003	-0.001	11.023	0.012	0.012	0.000	0.000	0.000	0.000
185	B	185	GLN	0	0.004	0.004	11.684	-0.016	-0.016	0.000	0.000	0.000	0.000
186	B	186	ALA	0	0.017	0.020	8.348	-0.038	-0.038	0.000	0.000	0.000	0.000
187	B	187	TYR	0	-0.032	-0.058	10.152	0.069	0.069	0.000	0.000	0.000	0.000
188	B	188	MET	0	-0.029	0.012	13.039	-0.042	-0.042	0.000	0.000	0.000	0.000
189	B	189	ASN	0	-0.041	-0.032	11.458	-0.096	-0.096	0.000	0.000	0.000	0.000
190	B	190	SER	0	-0.042	-0.014	11.748	-0.046	-0.046	0.000	0.000	0.000	0.000
191	B	191	TRP	0	-0.033	-0.054	13.329	-0.051	-0.051	0.000	0.000	0.000	0.000
192	B	192	GLU	-1	-0.933	-0.956	16.328	0.092	0.092	0.000	0.000	0.000	0.000
193	B	193	ASN	0	-0.094	-0.048	13.905	-0.083	-0.083	0.000	0.000	0.000	0.000
194	B	194	GLY	0	-0.003	-0.003	16.333	-0.028	-0.028	0.000	0.000	0.000	0.000
195	B	195	SER	0	0.014	0.011	17.662	-0.030	-0.030	0.000	0.000	0.000	0.000
196	B	196	VAL	0	0.074	0.017	21.340	0.013	0.013	0.000	0.000	0.000	0.000
197	B	197	LEU	0	-0.002	0.012	23.114	0.000	0.000	0.000	0.000	0.000	0.000
198	B	198	SER	0	-0.019	-0.008	21.971	-0.004	-0.004	0.000	0.000	0.000	0.000
199	B	199	MET	0	-0.035	-0.003	18.908	-0.001	-0.001	0.000	0.000	0.000	0.000
200	B	200	LEU	0	-0.019	-0.011	22.514	0.002	0.002	0.000	0.000	0.000	0.000
201	B	201	SER	0	-0.068	-0.051	25.979	-0.014	-0.014	0.000	0.000	0.000	0.000
202	B	202	TYR	0	-0.015	-0.011	20.051	-0.007	-0.007	0.000	0.000	0.000	0.000
203	B	203	TYR	0	0.032	-0.004	24.224	-0.006	-0.006	0.000	0.000	0.000	0.000
204	B	204	ARG	1	0.818	0.924	28.494	-0.108	-0.108	0.000	0.000	0.000	0.000
205	B	205	ASN	0	-0.005	0.010	28.694	-0.015	-0.015	0.000	0.000	0.000	0.000
206	B	206	LEU	0	-0.038	-0.005	28.794	-0.005	-0.005	0.000	0.000	0.000	0.000
207	B	207	LYS	1	0.868	0.942	32.242	-0.077	-0.077	0.000	0.000	0.000	0.000
208	B	208	ILE	0	0.037	0.017	32.479	-0.001	-0.001	0.000	0.000	0.000	0.000
209	B	209	PHE	0	-0.017	-0.015	33.016	0.001	0.001	0.000	0.000	0.000	0.000
210	B	210	THR	0	-0.029	-0.030	38.862	-0.005	-0.005	0.000	0.000	0.000	0.000
211	B	211	GLU	-1	-0.822	-0.902	41.992	0.059	0.059	0.000	0.000	0.000	0.000
212	B	212	GLU	-1	-0.832	-0.916	44.039	0.055	0.055	0.000	0.000	0.000	0.000
213	B	213	ASP	-1	-0.859	-0.911	38.863	0.070	0.070	0.000	0.000	0.000	0.000
214	B	214	LEU	0	-0.032	-0.018	38.020	0.003	0.003	0.000	0.000	0.000	0.000
215	B	215	ARG	1	0.773	0.868	40.313	-0.054	-0.054	0.000	0.000	0.000	0.000
216	B	216	ARG	1	0.774	0.892	34.611	-0.085	-0.085	0.000	0.000	0.000	0.000
217	B	217	LYS	1	0.869	0.913	38.481	-0.062	-0.062	0.000	0.000	0.000	0.000
218	B	218	SER	0	0.029	0.008	33.028	0.004	0.004	0.000	0.000	0.000	0.000
219	B	219	LEU	0	-0.038	-0.023	28.664	-0.005	-0.005	0.000	0.000	0.000	0.000
220	B	220	PHE	0	0.000	-0.005	27.039	-0.004	-0.004	0.000	0.000	0.000	0.000
221	B	221	PRO	0	0.006	0.005	31.808	0.002	0.002	0.000	0.000	0.000	0.000
222	B	222	LEU	0	-0.011	-0.001	29.888	0.002	0.002	0.000	0.000	0.000	0.000
223	B	223	GLU	-1	-0.922	-0.942	34.038	0.044	0.044	0.000	0.000	0.000	0.000
224	B	224	GLU	-1	-0.866	-0.930	32.783	0.062	0.062	0.000	0.000	0.000	0.000
225	B	225	GLU	-1	-0.844	-0.907	34.316	0.075	0.075	0.000	0.000	0.000	0.000
226	B	226	VAL	0	-0.040	-0.032	34.270	0.005	0.005	0.000	0.000	0.000	0.000
227	B	227	LEU	0	-0.009	0.014	26.359	-0.005	-0.005	0.000	0.000	0.000	0.000
228	B	228	ASN	0	-0.007	-0.035	31.011	0.008	0.008	0.000	0.000	0.000	0.000
229	B	229	ILE	0	-0.014	0.017	24.170	-0.002	-0.002	0.000	0.000	0.000	0.000
230	B	230	PRO	0	-0.026	-0.012	25.375	0.005	0.005	0.000	0.000	0.000	0.000
231	B	231	VAL	0	0.018	0.009	24.430	0.011	0.011	0.000	0.000	0.000	0.000
232	B	232	GLN	0	-0.020	-0.014	22.391	-0.014	-0.014	0.000	0.000	0.000	0.000
233	B	233	ILE	0	0.004	0.004	23.041	0.016	0.016	0.000	0.000	0.000	0.000
234	B	234	ILE	0	-0.043	-0.020	19.660	-0.007	-0.007	0.000	0.000	0.000	0.000
235	B	235	TRP	0	0.046	0.013	22.698	0.023	0.023	0.000	0.000	0.000	0.000
236	B	236	GLY	0	0.011	0.001	24.292	-0.006	-0.006	0.000	0.000	0.000	0.000
237	B	237	ASN	0	-0.008	-0.028	25.267	-0.011	-0.011	0.000	0.000	0.000	0.000
238	B	238	GLN	0	-0.049	-0.027	27.751	-0.022	-0.022	0.000	0.000	0.000	0.000
239	B	239	ASP	-1	-0.748	-0.834	25.647	0.273	0.273	0.000	0.000	0.000	0.000
240	B	240	PRO	0	-0.023	-0.005	26.523	-0.015	-0.015	0.000	0.000	0.000	0.000
241	B	241	THR	0	-0.068	-0.057	26.352	-0.011	-0.011	0.000	0.000	0.000	0.000
242	B	242	PHE	0	-0.036	-0.011	25.439	-0.012	-0.012	0.000	0.000	0.000	0.000
243	B	243	MET	0	-0.001	0.007	29.409	0.003	0.003	0.000	0.000	0.000	0.000
244	B	244	PRO	0	0.041	0.020	31.631	0.003	0.003	0.000	0.000	0.000	0.000
245	B	245	GLU	-1	-0.771	-0.880	32.652	0.147	0.147	0.000	0.000	0.000	0.000
246	B	246	ASN	0	-0.109	-0.073	30.846	-0.010	-0.010	0.000	0.000	0.000	0.000
247	B	247	LEU	0	-0.027	-0.003	28.432	0.000	0.000	0.000	0.000	0.000	0.000
248	B	248	ASP	-1	-0.925	-0.953	32.409	0.133	0.133	0.000	0.000	0.000	0.000
249	B	249	GLY	0	0.019	0.007	36.079	-0.003	-0.003	0.000	0.000	0.000	0.000
250	B	250	ILE	0	0.020	0.013	29.518	-0.003	-0.003	0.000	0.000	0.000	0.000
251	B	251	GLU	-1	-0.894	-0.962	33.544	0.128	0.128	0.000	0.000	0.000	0.000
252	B	252	GLU	-1	-0.957	-0.945	34.821	0.084	0.084	0.000	0.000	0.000	0.000
253	B	253	TYR	0	-0.069	-0.056	33.174	-0.003	-0.003	0.000	0.000	0.000	0.000
254	B	254	VAL	0	-0.039	-0.015	28.646	0.000	0.000	0.000	0.000	0.000	0.000
255	B	255	PRO	0	0.037	0.027	32.001	0.006	0.006	0.000	0.000	0.000	0.000
256	B	256	ASN	0	-0.056	-0.021	29.705	0.007	0.007	0.000	0.000	0.000	0.000
257	B	257	ILE	0	0.041	0.019	27.899	0.010	0.010	0.000	0.000	0.000	0.000
258	B	258	SER	0	-0.054	-0.013	27.011	-0.006	-0.006	0.000	0.000	0.000	0.000
259	B	259	VAL	0	0.014	-0.005	27.124	0.015	0.015	0.000	0.000	0.000	0.000
260	B	260	HIS	0	-0.064	-0.029	24.674	-0.021	-0.021	0.000	0.000	0.000	0.000
261	B	261	ARG	1	0.948	0.971	26.205	-0.164	-0.164	0.000	0.000	0.000	0.000
262	B	262	LEU	0	0.024	0.022	22.366	-0.004	-0.004	0.000	0.000	0.000	0.000
263	B	263	ALA	0	0.000	-0.009	26.769	-0.005	-0.005	0.000	0.000	0.000	0.000
264	B	264	GLU	-1	-0.903	-0.945	27.003	0.248	0.248	0.000	0.000	0.000	0.000
265	B	265	ALA	0	0.002	0.010	22.733	0.018	0.018	0.000	0.000	0.000	0.000
266	B	266	SER	0	-0.051	-0.034	23.522	-0.025	-0.025	0.000	0.000	0.000	0.000
267	B	267	HIS	1	0.841	0.889	21.416	-0.310	-0.310	0.000	0.000	0.000	0.000
268	B	268	ALA	0	0.008	0.018	17.463	0.002	0.002	0.000	0.000	0.000	0.000
269	B	269	PRO	0	0.082	0.026	18.311	0.048	0.048	0.000	0.000	0.000	0.000
270	B	270	GLN	0	0.014	0.015	13.953	-0.044	-0.044	0.000	0.000	0.000	0.000
271	B	271	HIS	0	0.058	0.036	13.189	0.146	0.146	0.000	0.000	0.000	0.000
272	B	272	GLU	-1	-0.845	-0.898	15.050	0.360	0.360	0.000	0.000	0.000	0.000
273	B	273	LYS	1	0.839	0.908	18.620	-0.362	-0.362	0.000	0.000	0.000	0.000
274	B	274	PRO	0	0.060	0.039	14.534	-0.027	-0.027	0.000	0.000	0.000	0.000
275	B	275	GLN	0	0.062	0.035	16.487	0.000	0.000	0.000	0.000	0.000	0.000
276	B	276	GLU	-1	-0.851	-0.924	18.369	0.312	0.312	0.000	0.000	0.000	0.000
277	B	277	VAL	0	0.003	-0.004	16.973	-0.027	-0.027	0.000	0.000	0.000	0.000
278	B	278	ASN	0	0.010	-0.013	13.061	-0.043	-0.043	0.000	0.000	0.000	0.000
279	B	279	ASN	0	-0.039	-0.032	17.152	-0.055	-0.055	0.000	0.000	0.000	0.000
280	B	280	VAL	0	-0.018	0.001	20.357	-0.036	-0.036	0.000	0.000	0.000	0.000
281	B	281	MET	0	-0.028	-0.010	14.204	-0.014	-0.014	0.000	0.000	0.000	0.000
282	B	282	TRP	0	0.023	-0.002	14.490	-0.077	-0.077	0.000	0.000	0.000	0.000
283	B	283	ASN	0	-0.068	-0.025	19.762	-0.054	-0.054	0.000	0.000	0.000	0.000
284	B	284	PHE	0	-0.006	-0.011	20.891	-0.029	-0.029	0.000	0.000	0.000	0.000
285	B	285	LEU	0	0.007	-0.005	16.854	-0.032	-0.032	0.000	0.000	0.000	0.000
286	B	286	ASN	0	0.003	-0.002	21.259	-0.023	-0.023	0.000	0.000	0.000	0.000
287	B	287	LYS	1	0.868	0.965	23.525	-0.227	-0.227	0.000	0.000	0.000	0.000

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