FMO DATABASE

FMODB ID: 8NJYY

Calculation Name: 2A3V-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2A3V

Chain ID: B

ChEMBL ID:

UniProt ID: O68847

Base Structure: X-ray

Registration Date: 2023-09-26

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	320
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4817142.671074
FMO2-HF: Nuclear repulsion	4687134.219571
FMO2-HF: Total energy	-130008.451503
FMO2-MP2: Total energy	-130391.672067

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.
0.135	2.796	0.027	-1.436	-1.253	0.005

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 : 0.066 / q_NPA : 0.033

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	SER	0	0.016	-0.003	3.412	-2.140	0.521	0.027	-1.436	-1.253	0.005
4	B	4	GLN	0	0.091	0.027	6.133	0.572	0.572	0.000	0.000	0.000	0.000
5	B	5	PHE	0	0.043	0.037	7.685	0.192	0.192	0.000	0.000	0.000	0.000
6	B	6	LEU	0	0.022	0.011	8.509	0.154	0.154	0.000	0.000	0.000	0.000
7	B	7	LEU	0	-0.013	0.021	7.059	0.163	0.163	0.000	0.000	0.000	0.000
8	B	8	SER	0	0.045	0.005	9.097	0.046	0.046	0.000	0.000	0.000	0.000
9	B	9	VAL	0	-0.027	-0.018	12.385	0.026	0.026	0.000	0.000	0.000	0.000
10	B	10	ARG	1	0.909	0.946	10.442	-0.533	-0.533	0.000	0.000	0.000	0.000
11	B	11	GLU	-1	-0.858	-0.929	12.155	0.501	0.501	0.000	0.000	0.000	0.000
12	B	12	PHE	0	-0.019	0.005	14.820	-0.019	-0.019	0.000	0.000	0.000	0.000
13	B	13	MET	0	-0.030	-0.012	16.913	-0.015	-0.015	0.000	0.000	0.000	0.000
14	B	14	GLN	0	0.001	-0.015	14.559	0.018	0.018	0.000	0.000	0.000	0.000
15	B	15	THR	0	-0.002	-0.002	18.509	-0.005	-0.005	0.000	0.000	0.000	0.000
16	B	16	ARG	1	0.837	0.919	20.356	-0.105	-0.105	0.000	0.000	0.000	0.000
17	B	17	TYR	0	0.005	0.019	22.509	-0.027	-0.027	0.000	0.000	0.000	0.000
18	B	18	TYR	0	-0.013	0.007	20.767	-0.017	-0.017	0.000	0.000	0.000	0.000
19	B	19	ALA	0	0.024	0.004	21.246	0.027	0.027	0.000	0.000	0.000	0.000
20	B	20	LYS	1	0.869	0.909	15.753	-0.353	-0.353	0.000	0.000	0.000	0.000
21	B	21	LYS	1	0.863	0.908	17.932	-0.154	-0.154	0.000	0.000	0.000	0.000
22	B	22	THR	0	0.021	0.017	19.342	-0.020	-0.020	0.000	0.000	0.000	0.000
23	B	23	ILE	0	0.037	0.026	14.955	-0.033	-0.033	0.000	0.000	0.000	0.000
24	B	24	GLU	-1	-0.826	-0.905	14.005	0.266	0.266	0.000	0.000	0.000	0.000
25	B	25	ALA	0	-0.017	-0.008	15.133	-0.058	-0.058	0.000	0.000	0.000	0.000
26	B	26	TYR	0	0.023	0.000	17.500	-0.046	-0.046	0.000	0.000	0.000	0.000
27	B	27	LEU	0	0.035	0.012	11.259	-0.047	-0.047	0.000	0.000	0.000	0.000
28	B	28	HIS	0	-0.024	0.004	13.295	-0.144	-0.144	0.000	0.000	0.000	0.000
29	B	29	TRP	0	0.016	-0.005	14.283	-0.098	-0.098	0.000	0.000	0.000	0.000
30	B	30	ILE	0	0.053	0.032	14.032	-0.040	-0.040	0.000	0.000	0.000	0.000
31	B	31	THR	0	-0.056	-0.036	9.819	-0.093	-0.093	0.000	0.000	0.000	0.000
32	B	32	ARG	1	0.886	0.946	12.525	0.263	0.263	0.000	0.000	0.000	0.000
33	B	33	TYR	0	0.023	-0.006	14.799	-0.020	-0.020	0.000	0.000	0.000	0.000
34	B	34	ILE	0	0.022	0.011	12.684	-0.007	-0.007	0.000	0.000	0.000	0.000
35	B	35	HIS	0	0.001	-0.010	8.454	0.046	0.046	0.000	0.000	0.000	0.000
36	B	36	PHE	0	0.002	0.010	13.504	0.017	0.017	0.000	0.000	0.000	0.000
37	B	37	HIS	1	0.808	0.913	17.049	0.408	0.408	0.000	0.000	0.000	0.000
38	B	38	ASN	0	0.025	0.009	15.004	-0.039	-0.039	0.000	0.000	0.000	0.000
39	B	39	LYS	1	0.874	0.924	8.616	1.442	1.442	0.000	0.000	0.000	0.000
40	B	40	LYS	1	0.864	0.954	13.444	0.312	0.312	0.000	0.000	0.000	0.000
41	B	41	HIS	0	0.067	0.030	14.454	-0.001	-0.001	0.000	0.000	0.000	0.000
42	B	42	PRO	0	0.017	-0.005	15.842	0.041	0.041	0.000	0.000	0.000	0.000
43	B	43	SER	0	0.030	0.013	18.812	0.044	0.044	0.000	0.000	0.000	0.000
44	B	44	LEU	0	-0.011	0.010	19.856	0.020	0.020	0.000	0.000	0.000	0.000
45	B	45	MET	0	-0.123	-0.043	18.195	-0.011	-0.011	0.000	0.000	0.000	0.000
46	B	46	GLY	0	0.106	0.043	23.258	0.016	0.016	0.000	0.000	0.000	0.000
47	B	47	ASP	-1	-0.749	-0.875	25.681	-0.149	-0.149	0.000	0.000	0.000	0.000
48	B	48	LYS	1	0.887	0.934	26.116	0.230	0.230	0.000	0.000	0.000	0.000
49	B	49	GLU	-1	-0.765	-0.886	22.408	-0.272	-0.272	0.000	0.000	0.000	0.000
50	B	50	VAL	0	-0.024	0.000	23.143	-0.024	-0.024	0.000	0.000	0.000	0.000
51	B	51	GLU	-1	-0.864	-0.939	24.770	-0.139	-0.139	0.000	0.000	0.000	0.000
52	B	52	GLU	-1	-0.781	-0.873	24.968	-0.255	-0.255	0.000	0.000	0.000	0.000
53	B	53	PHE	0	-0.044	-0.021	18.542	-0.011	-0.011	0.000	0.000	0.000	0.000
54	B	54	LEU	0	-0.025	-0.026	23.159	0.002	0.002	0.000	0.000	0.000	0.000
55	B	55	THR	0	0.020	0.004	25.748	0.013	0.013	0.000	0.000	0.000	0.000
56	B	56	TYR	0	0.004	0.015	19.382	-0.010	-0.010	0.000	0.000	0.000	0.000
57	B	57	LEU	0	-0.058	-0.033	20.263	0.008	0.008	0.000	0.000	0.000	0.000
58	B	58	ALA	0	0.000	0.004	24.116	0.011	0.011	0.000	0.000	0.000	0.000
59	B	59	VAL	0	0.019	0.022	27.877	0.009	0.009	0.000	0.000	0.000	0.000
60	B	60	GLN	0	-0.007	-0.026	24.854	0.007	0.007	0.000	0.000	0.000	0.000
61	B	61	GLY	0	-0.001	0.013	23.211	-0.021	-0.021	0.000	0.000	0.000	0.000
62	B	62	LYS	1	0.838	0.919	23.924	0.154	0.154	0.000	0.000	0.000	0.000
63	B	63	VAL	0	0.003	0.020	22.930	0.016	0.016	0.000	0.000	0.000	0.000
64	B	64	ALA	0	0.026	0.008	25.889	0.009	0.009	0.000	0.000	0.000	0.000
65	B	65	THR	0	0.052	0.019	27.624	0.000	0.000	0.000	0.000	0.000	0.000
66	B	66	LYS	1	0.967	0.972	29.097	0.033	0.033	0.000	0.000	0.000	0.000
67	B	67	THR	0	-0.030	-0.014	23.140	0.006	0.006	0.000	0.000	0.000	0.000
68	B	68	GLN	0	0.058	0.032	24.254	-0.006	-0.006	0.000	0.000	0.000	0.000
69	B	69	SER	0	-0.018	0.007	25.953	-0.002	-0.002	0.000	0.000	0.000	0.000
70	B	70	LEU	0	-0.014	-0.012	22.078	0.002	0.002	0.000	0.000	0.000	0.000
71	B	71	ALA	0	0.012	0.020	21.517	0.001	0.001	0.000	0.000	0.000	0.000
72	B	72	LEU	0	0.077	0.045	22.529	-0.011	-0.011	0.000	0.000	0.000	0.000
73	B	73	ASN	0	-0.006	0.000	25.020	-0.001	-0.001	0.000	0.000	0.000	0.000
74	B	74	SER	0	-0.049	-0.045	19.506	0.012	0.012	0.000	0.000	0.000	0.000
75	B	75	LEU	0	-0.020	-0.009	19.005	-0.002	-0.002	0.000	0.000	0.000	0.000
76	B	76	SER	0	0.021	-0.005	22.023	0.002	0.002	0.000	0.000	0.000	0.000
77	B	77	PHE	0	-0.019	-0.016	18.646	0.011	0.011	0.000	0.000	0.000	0.000
78	B	78	LEU	0	-0.033	-0.021	17.225	0.004	0.004	0.000	0.000	0.000	0.000
79	B	79	TYR	0	0.004	-0.002	20.647	-0.016	-0.016	0.000	0.000	0.000	0.000
80	B	80	LYS	1	0.887	0.954	23.561	0.032	0.032	0.000	0.000	0.000	0.000
81	B	81	GLU	-1	-0.866	-0.930	22.605	-0.002	-0.002	0.000	0.000	0.000	0.000
82	B	82	ILE	0	0.001	0.007	17.110	0.012	0.012	0.000	0.000	0.000	0.000
83	B	83	LEU	0	-0.009	-0.022	18.083	-0.006	-0.006	0.000	0.000	0.000	0.000
84	B	84	LYS	1	0.830	0.935	22.012	0.031	0.031	0.000	0.000	0.000	0.000
85	B	85	THR	0	-0.001	-0.002	25.428	0.002	0.002	0.000	0.000	0.000	0.000
86	B	86	PRO	0	-0.015	-0.008	26.723	-0.013	-0.013	0.000	0.000	0.000	0.000
87	B	87	LEU	0	-0.052	-0.025	24.993	-0.004	-0.004	0.000	0.000	0.000	0.000
88	B	88	SER	0	0.010	-0.012	28.863	0.014	0.014	0.000	0.000	0.000	0.000
89	B	89	LEU	0	-0.077	-0.021	28.122	0.002	0.002	0.000	0.000	0.000	0.000
90	B	90	GLU	-1	-0.863	-0.918	32.009	-0.067	-0.067	0.000	0.000	0.000	0.000
91	B	91	ILE	0	-0.026	-0.006	31.377	-0.005	-0.005	0.000	0.000	0.000	0.000
92	B	92	ARG	1	0.926	0.962	34.043	0.072	0.072	0.000	0.000	0.000	0.000
93	B	93	PHE	0	-0.046	-0.030	35.064	-0.003	-0.003	0.000	0.000	0.000	0.000
94	B	94	GLN	0	0.056	0.028	35.997	0.003	0.003	0.000	0.000	0.000	0.000
95	B	95	ARG	1	0.905	0.940	34.825	0.060	0.060	0.000	0.000	0.000	0.000
96	B	96	SER	0	0.114	0.066	36.393	-0.001	-0.001	0.000	0.000	0.000	0.000
97	B	97	GLN	0	0.008	0.004	32.726	0.003	0.003	0.000	0.000	0.000	0.000
98	B	98	LEU	0	-0.011	-0.016	34.958	0.003	0.003	0.000	0.000	0.000	0.000
99	B	99	GLU	-1	-0.854	-0.916	37.623	-0.020	-0.020	0.000	0.000	0.000	0.000
100	B	100	ARG	1	0.762	0.868	35.131	0.015	0.015	0.000	0.000	0.000	0.000
101	B	101	LYS	1	0.944	0.967	31.566	0.011	0.011	0.000	0.000	0.000	0.000
102	B	102	LEU	0	0.100	0.054	36.957	0.004	0.004	0.000	0.000	0.000	0.000
103	B	103	PRO	0	-0.038	-0.003	39.043	0.000	0.000	0.000	0.000	0.000	0.000
104	B	104	VAL	0	0.008	0.002	38.521	-0.002	-0.002	0.000	0.000	0.000	0.000
105	B	105	VAL	0	-0.011	-0.014	39.638	0.004	0.004	0.000	0.000	0.000	0.000
106	B	106	LEU	0	-0.008	0.003	38.271	-0.002	-0.002	0.000	0.000	0.000	0.000
107	B	107	THR	0	0.035	-0.027	42.367	0.001	0.001	0.000	0.000	0.000	0.000
108	B	108	ARG	1	0.977	0.963	44.874	-0.023	-0.023	0.000	0.000	0.000	0.000
109	B	109	ASP	-1	-0.794	-0.870	46.811	0.026	0.026	0.000	0.000	0.000	0.000
110	B	110	GLU	-1	-0.701	-0.810	41.784	0.019	0.019	0.000	0.000	0.000	0.000
111	B	111	ILE	0	-0.037	-0.016	41.221	0.003	0.003	0.000	0.000	0.000	0.000
112	B	112	ARG	1	0.845	0.925	41.698	-0.024	-0.024	0.000	0.000	0.000	0.000
113	B	113	ARG	1	0.951	0.972	42.303	-0.020	-0.020	0.000	0.000	0.000	0.000
114	B	114	LEU	0	-0.023	0.003	35.430	0.002	0.002	0.000	0.000	0.000	0.000
115	B	115	LEU	0	-0.069	-0.051	37.990	0.005	0.005	0.000	0.000	0.000	0.000
116	B	116	GLU	-1	-0.912	-0.960	39.778	0.040	0.040	0.000	0.000	0.000	0.000
117	B	117	ILE	0	0.017	0.017	35.770	0.001	0.001	0.000	0.000	0.000	0.000
118	B	118	VAL	0	-0.093	-0.038	33.365	0.006	0.006	0.000	0.000	0.000	0.000
119	B	119	ASP	-1	-0.723	-0.836	31.692	0.096	0.096	0.000	0.000	0.000	0.000
120	B	120	PRO	0	0.098	0.027	34.643	0.004	0.004	0.000	0.000	0.000	0.000
121	B	121	LYS	1	0.848	0.917	29.341	-0.107	-0.107	0.000	0.000	0.000	0.000
122	B	122	HIS	0	-0.078	-0.038	27.564	0.011	0.011	0.000	0.000	0.000	0.000
123	B	123	GLN	0	0.015	-0.014	32.205	-0.002	-0.002	0.000	0.000	0.000	0.000
124	B	124	LEU	0	0.027	0.034	35.286	-0.003	-0.003	0.000	0.000	0.000	0.000
125	B	125	PRO	0	0.013	-0.006	31.323	-0.004	-0.004	0.000	0.000	0.000	0.000
126	B	126	ILE	0	-0.006	-0.009	31.393	-0.004	-0.004	0.000	0.000	0.000	0.000
127	B	127	LYS	1	0.943	0.962	34.934	-0.062	-0.062	0.000	0.000	0.000	0.000
128	B	128	LEU	0	0.004	0.017	36.107	-0.003	-0.003	0.000	0.000	0.000	0.000
129	B	129	LEU	0	-0.081	-0.046	31.708	-0.002	-0.002	0.000	0.000	0.000	0.000
130	B	130	TYR	0	-0.058	-0.033	36.307	-0.004	-0.004	0.000	0.000	0.000	0.000
131	B	131	GLY	0	0.022	0.003	39.706	-0.003	-0.003	0.000	0.000	0.000	0.000
132	B	132	SER	0	-0.040	-0.040	39.589	0.000	0.000	0.000	0.000	0.000	0.000
133	B	133	GLY	0	0.049	0.035	39.621	0.000	0.000	0.000	0.000	0.000	0.000
134	B	134	LEU	0	-0.027	0.002	35.063	-0.001	-0.001	0.000	0.000	0.000	0.000
135	B	135	ARG	1	0.871	0.913	32.077	-0.049	-0.049	0.000	0.000	0.000	0.000
136	B	136	LEU	0	0.018	0.000	26.089	0.005	0.005	0.000	0.000	0.000	0.000
137	B	137	MET	0	-0.030	-0.031	24.303	0.007	0.007	0.000	0.000	0.000	0.000
138	B	138	GLU	-1	-0.778	-0.866	28.764	0.064	0.064	0.000	0.000	0.000	0.000
139	B	139	CYS	0	0.011	0.015	31.862	0.007	0.007	0.000	0.000	0.000	0.000
140	B	140	MET	0	-0.020	-0.018	26.977	0.009	0.009	0.000	0.000	0.000	0.000
141	B	141	ARG	1	0.872	0.935	26.224	-0.104	-0.104	0.000	0.000	0.000	0.000
142	B	142	LEU	0	0.025	0.039	30.147	0.001	0.001	0.000	0.000	0.000	0.000
143	B	143	ARG	1	0.815	0.893	29.348	-0.135	-0.135	0.000	0.000	0.000	0.000
144	B	144	VAL	0	0.001	0.002	34.518	-0.008	-0.008	0.000	0.000	0.000	0.000
145	B	145	GLN	0	0.008	0.016	37.444	-0.007	-0.007	0.000	0.000	0.000	0.000
146	B	146	ASP	-1	-0.835	-0.920	35.788	0.091	0.091	0.000	0.000	0.000	0.000
147	B	147	ILE	0	-0.018	-0.006	37.294	-0.005	-0.005	0.000	0.000	0.000	0.000
148	B	148	ASP	-1	-0.798	-0.876	40.984	0.059	0.059	0.000	0.000	0.000	0.000
149	B	149	PHE	0	0.032	-0.005	42.206	-0.002	-0.002	0.000	0.000	0.000	0.000
150	B	150	ASP	-1	-0.878	-0.893	46.985	0.055	0.055	0.000	0.000	0.000	0.000
151	B	151	TYR	0	0.040	0.014	48.942	-0.003	-0.003	0.000	0.000	0.000	0.000
152	B	152	GLY	0	-0.049	-0.011	47.200	-0.002	-0.002	0.000	0.000	0.000	0.000
153	B	153	ALA	0	-0.022	-0.017	45.175	-0.002	-0.002	0.000	0.000	0.000	0.000
154	B	154	ILE	0	-0.006	-0.016	38.357	0.005	0.005	0.000	0.000	0.000	0.000
155	B	155	ARG	1	0.816	0.905	40.435	-0.072	-0.072	0.000	0.000	0.000	0.000
156	B	156	ILE	0	-0.008	-0.017	35.854	0.006	0.006	0.000	0.000	0.000	0.000
157	B	157	TRP	0	-0.002	-0.001	35.713	-0.004	-0.004	0.000	0.000	0.000	0.000
158	B	158	GLN	0	-0.098	-0.050	32.397	0.012	0.012	0.000	0.000	0.000	0.000
159	B	159	GLY	0	0.028	0.027	33.338	-0.008	-0.008	0.000	0.000	0.000	0.000
160	B	160	LYS	1	0.911	0.934	33.142	-0.079	-0.079	0.000	0.000	0.000	0.000
161	B	161	GLY	0	0.070	0.036	35.503	-0.004	-0.004	0.000	0.000	0.000	0.000
162	B	162	GLY	0	0.023	0.016	38.429	-0.003	-0.003	0.000	0.000	0.000	0.000
163	B	163	LYS	1	0.962	0.994	38.028	-0.038	-0.038	0.000	0.000	0.000	0.000
164	B	164	ASN	0	-0.017	-0.018	38.240	0.002	0.002	0.000	0.000	0.000	0.000
165	B	165	ARG	1	0.864	0.938	37.257	-0.055	-0.055	0.000	0.000	0.000	0.000
166	B	166	THR	0	0.018	0.006	41.302	0.006	0.006	0.000	0.000	0.000	0.000
167	B	167	VAL	0	-0.060	-0.014	40.530	-0.004	-0.004	0.000	0.000	0.000	0.000
168	B	168	THR	0	0.079	0.035	43.701	0.003	0.003	0.000	0.000	0.000	0.000
169	B	169	LEU	0	-0.004	0.021	42.390	0.003	0.003	0.000	0.000	0.000	0.000
170	B	170	ALA	0	0.049	0.023	44.128	-0.002	-0.002	0.000	0.000	0.000	0.000
171	B	171	LYS	1	0.905	0.927	45.233	-0.044	-0.044	0.000	0.000	0.000	0.000
172	B	172	GLU	-1	-0.850	-0.913	44.841	0.052	0.052	0.000	0.000	0.000	0.000
173	B	173	LEU	0	0.006	-0.001	40.129	0.002	0.002	0.000	0.000	0.000	0.000
174	B	174	TYR	0	-0.050	-0.046	42.705	0.004	0.004	0.000	0.000	0.000	0.000
175	B	175	PRO	0	0.025	0.017	44.144	0.003	0.003	0.000	0.000	0.000	0.000
176	B	176	HIS	0	0.092	0.041	39.521	0.004	0.004	0.000	0.000	0.000	0.000
177	B	177	LEU	0	-0.016	-0.019	38.629	0.007	0.007	0.000	0.000	0.000	0.000
178	B	178	LYS	1	0.890	0.961	39.771	-0.065	-0.065	0.000	0.000	0.000	0.000
179	B	179	GLU	-1	-0.880	-0.943	38.836	0.089	0.089	0.000	0.000	0.000	0.000
180	B	180	GLN	0	-0.051	-0.035	32.525	0.006	0.006	0.000	0.000	0.000	0.000
181	B	181	ILE	0	-0.002	0.001	35.701	0.008	0.008	0.000	0.000	0.000	0.000
182	B	182	ALA	0	0.026	0.020	37.470	0.005	0.005	0.000	0.000	0.000	0.000
183	B	183	LEU	0	-0.071	-0.031	31.930	0.005	0.005	0.000	0.000	0.000	0.000
184	B	184	ALA	0	-0.003	-0.013	32.612	0.010	0.010	0.000	0.000	0.000	0.000
185	B	185	LYS	1	0.826	0.890	33.403	-0.104	-0.104	0.000	0.000	0.000	0.000
186	B	186	ARG	1	0.968	0.989	34.425	-0.117	-0.117	0.000	0.000	0.000	0.000
187	B	187	TYR	0	-0.036	-0.011	28.278	0.010	0.010	0.000	0.000	0.000	0.000
188	B	188	TYR	0	0.005	-0.021	31.550	0.003	0.003	0.000	0.000	0.000	0.000
189	B	189	ASP	-1	-0.773	-0.880	33.024	0.127	0.127	0.000	0.000	0.000	0.000
190	B	190	ARG	1	0.864	0.924	28.281	-0.201	-0.201	0.000	0.000	0.000	0.000
191	B	191	ASP	-1	-0.782	-0.856	28.315	0.238	0.238	0.000	0.000	0.000	0.000
192	B	192	LEU	0	-0.037	-0.021	30.210	0.010	0.010	0.000	0.000	0.000	0.000
193	B	193	HIS	0	0.025	0.010	32.853	0.004	0.004	0.000	0.000	0.000	0.000
194	B	194	GLN	0	-0.013	-0.004	26.220	0.020	0.020	0.000	0.000	0.000	0.000
195	B	195	LYS	1	0.925	0.977	28.701	-0.185	-0.185	0.000	0.000	0.000	0.000
196	B	196	ASN	0	0.037	0.005	23.900	0.014	0.014	0.000	0.000	0.000	0.000
197	B	197	TYR	0	-0.024	-0.017	25.178	0.015	0.015	0.000	0.000	0.000	0.000
198	B	198	GLY	0	0.059	0.052	26.142	-0.018	-0.018	0.000	0.000	0.000	0.000
199	B	199	GLY	0	0.033	0.025	27.517	-0.012	-0.012	0.000	0.000	0.000	0.000
200	B	200	VAL	0	-0.073	-0.033	27.448	0.019	0.019	0.000	0.000	0.000	0.000
201	B	201	TRP	0	-0.025	-0.025	24.582	-0.021	-0.021	0.000	0.000	0.000	0.000
202	B	202	LEU	0	0.009	-0.001	27.006	-0.015	-0.015	0.000	0.000	0.000	0.000
203	B	203	PRO	0	-0.019	-0.004	29.382	0.003	0.003	0.000	0.000	0.000	0.000
204	B	204	THR	0	0.129	0.060	27.925	-0.008	-0.008	0.000	0.000	0.000	0.000
205	B	205	ALA	0	0.004	-0.001	30.613	-0.002	-0.002	0.000	0.000	0.000	0.000
206	B	206	LEU	0	-0.089	-0.045	33.641	-0.008	-0.008	0.000	0.000	0.000	0.000
207	B	207	LYN	0	0.024	0.029	27.195	0.001	0.001	0.000	0.000	0.000	0.000
208	B	208	GLU	-1	-0.897	-0.948	33.183	0.089	0.089	0.000	0.000	0.000	0.000
209	B	209	LYS	1	0.928	0.978	35.068	-0.081	-0.081	0.000	0.000	0.000	0.000
210	B	210	TYR	0	-0.035	-0.028	37.025	-0.009	-0.009	0.000	0.000	0.000	0.000
211	B	211	PRO	0	0.089	0.052	35.159	0.006	0.006	0.000	0.000	0.000	0.000
212	B	212	ASN	0	-0.006	-0.011	35.050	0.011	0.011	0.000	0.000	0.000	0.000
213	B	213	ALA	0	-0.011	-0.005	35.457	0.004	0.004	0.000	0.000	0.000	0.000
214	B	214	PRO	0	-0.016	-0.008	30.697	0.002	0.002	0.000	0.000	0.000	0.000
215	B	215	TYR	0	0.005	-0.025	29.923	0.009	0.009	0.000	0.000	0.000	0.000
216	B	216	GLU	-1	-0.791	-0.841	34.017	0.100	0.100	0.000	0.000	0.000	0.000
217	B	217	PHE	0	0.023	-0.008	35.462	0.001	0.001	0.000	0.000	0.000	0.000
218	B	218	ARG	1	0.861	0.921	36.032	-0.091	-0.091	0.000	0.000	0.000	0.000
219	B	219	TRP	0	-0.002	0.004	34.158	-0.004	-0.004	0.000	0.000	0.000	0.000
220	B	220	HIS	0	0.014	0.025	31.163	0.018	0.018	0.000	0.000	0.000	0.000
221	B	221	TYR	0	-0.027	-0.021	26.163	-0.014	-0.014	0.000	0.000	0.000	0.000
222	B	222	LEU	0	0.028	0.020	31.064	0.003	0.003	0.000	0.000	0.000	0.000
223	B	223	PHE	0	0.024	0.006	29.736	-0.003	-0.003	0.000	0.000	0.000	0.000
224	B	224	PRO	0	-0.005	0.005	27.590	0.012	0.012	0.000	0.000	0.000	0.000
225	B	225	SER	0	-0.032	-0.027	21.801	-0.013	-0.013	0.000	0.000	0.000	0.000
226	B	226	PHE	0	0.051	0.026	23.535	-0.004	-0.004	0.000	0.000	0.000	0.000
227	B	227	GLN	0	-0.001	0.016	19.014	-0.037	-0.037	0.000	0.000	0.000	0.000
228	B	228	LEU	0	0.008	0.004	22.028	-0.007	-0.007	0.000	0.000	0.000	0.000
229	B	229	SER	0	-0.057	-0.038	17.071	0.052	0.052	0.000	0.000	0.000	0.000
230	B	230	LEU	0	0.051	0.035	15.500	-0.048	-0.048	0.000	0.000	0.000	0.000
231	B	231	ASP	-1	-0.800	-0.889	17.404	0.333	0.333	0.000	0.000	0.000	0.000
232	B	232	PRO	0	-0.024	-0.015	15.821	0.012	0.012	0.000	0.000	0.000	0.000
233	B	233	GLU	-1	-0.870	-0.939	17.410	0.205	0.205	0.000	0.000	0.000	0.000
234	B	234	SER	0	-0.083	-0.057	20.553	-0.037	-0.037	0.000	0.000	0.000	0.000
235	B	235	ASP	-1	-0.855	-0.919	16.688	0.530	0.530	0.000	0.000	0.000	0.000
236	B	236	VAL	0	0.006	0.016	19.630	-0.007	-0.007	0.000	0.000	0.000	0.000
237	B	237	MET	0	-0.005	0.008	18.517	0.034	0.034	0.000	0.000	0.000	0.000
238	B	238	ARG	1	0.773	0.836	22.017	-0.287	-0.287	0.000	0.000	0.000	0.000
239	B	239	ARG	1	0.764	0.861	22.646	-0.206	-0.206	0.000	0.000	0.000	0.000
240	B	240	HIS	0	0.025	0.018	20.990	-0.024	-0.024	0.000	0.000	0.000	0.000
241	B	241	HIS	1	0.848	0.925	23.858	-0.196	-0.196	0.000	0.000	0.000	0.000
242	B	242	MET	0	0.044	0.019	23.522	0.019	0.019	0.000	0.000	0.000	0.000
243	B	243	ASN	0	0.019	0.007	20.037	-0.017	-0.017	0.000	0.000	0.000	0.000
244	B	244	GLU	-1	-0.737	-0.873	22.098	0.176	0.176	0.000	0.000	0.000	0.000
245	B	245	THR	0	0.025	0.000	20.287	-0.008	-0.008	0.000	0.000	0.000	0.000
246	B	246	VAL	0	-0.043	0.004	22.474	-0.011	-0.011	0.000	0.000	0.000	0.000
247	B	247	LEU	0	0.080	0.037	24.310	-0.012	-0.012	0.000	0.000	0.000	0.000
248	B	248	GLN	0	-0.037	-0.024	23.704	0.001	0.001	0.000	0.000	0.000	0.000
249	B	249	LYS	1	0.901	0.935	20.496	-0.159	-0.159	0.000	0.000	0.000	0.000
250	B	250	ALA	0	0.018	0.029	26.123	-0.007	-0.007	0.000	0.000	0.000	0.000
251	B	251	VAL	0	0.012	0.008	29.181	-0.006	-0.006	0.000	0.000	0.000	0.000
252	B	252	ARG	1	0.937	0.967	27.228	-0.023	-0.023	0.000	0.000	0.000	0.000
253	B	253	ARG	1	0.861	0.934	27.404	-0.097	-0.097	0.000	0.000	0.000	0.000
254	B	254	SER	0	0.071	0.015	30.884	-0.003	-0.003	0.000	0.000	0.000	0.000
255	B	255	ALA	0	-0.003	-0.009	33.906	-0.003	-0.003	0.000	0.000	0.000	0.000
256	B	256	GLN	0	-0.029	-0.008	33.068	-0.005	-0.005	0.000	0.000	0.000	0.000
257	B	257	GLU	-1	-0.899	-0.965	32.481	0.055	0.055	0.000	0.000	0.000	0.000
258	B	258	ALA	0	-0.020	0.008	36.509	-0.001	-0.001	0.000	0.000	0.000	0.000
259	B	259	GLY	0	0.032	0.017	38.895	-0.002	-0.002	0.000	0.000	0.000	0.000
260	B	260	ILE	0	-0.102	-0.044	38.224	-0.002	-0.002	0.000	0.000	0.000	0.000
261	B	261	GLU	-1	-0.843	-0.921	38.120	0.010	0.010	0.000	0.000	0.000	0.000
262	B	262	LYS	1	0.781	0.884	38.373	-0.016	-0.016	0.000	0.000	0.000	0.000
263	B	263	THR	0	-0.042	-0.036	32.656	0.003	0.003	0.000	0.000	0.000	0.000
264	B	264	VAL	0	0.032	0.028	34.116	0.001	0.001	0.000	0.000	0.000	0.000
265	B	265	THR	0	-0.068	-0.050	30.604	0.003	0.003	0.000	0.000	0.000	0.000
266	B	266	CYS	0	0.043	0.004	29.865	0.002	0.002	0.000	0.000	0.000	0.000
267	B	267	HIS	0	-0.007	-0.004	30.433	0.003	0.003	0.000	0.000	0.000	0.000
268	B	268	THR	0	0.046	0.041	34.138	-0.001	-0.001	0.000	0.000	0.000	0.000
269	B	269	LEU	0	0.008	0.042	34.567	-0.002	-0.002	0.000	0.000	0.000	0.000
270	B	270	ARG	1	0.846	0.914	36.062	-0.042	-0.042	0.000	0.000	0.000	0.000
271	B	271	HIS	0	0.006	0.011	36.081	-0.001	-0.001	0.000	0.000	0.000	0.000
272	B	272	SER	0	0.024	0.004	40.242	-0.003	-0.003	0.000	0.000	0.000	0.000
273	B	273	PHE	0	0.009	0.017	41.434	-0.001	-0.001	0.000	0.000	0.000	0.000
274	B	274	ALA	0	-0.012	-0.007	42.540	-0.001	-0.001	0.000	0.000	0.000	0.000
275	B	275	THR	0	0.003	-0.009	44.089	-0.002	-0.002	0.000	0.000	0.000	0.000
276	B	276	HIS	0	0.041	0.026	44.609	0.002	0.002	0.000	0.000	0.000	0.000
277	B	277	LEU	0	-0.036	-0.008	45.881	0.000	0.000	0.000	0.000	0.000	0.000
278	B	278	LEU	0	-0.024	-0.006	48.029	-0.001	-0.001	0.000	0.000	0.000	0.000
279	B	279	GLU	-1	-0.932	-0.971	49.437	0.016	0.016	0.000	0.000	0.000	0.000
280	B	280	VAL	0	-0.073	-0.033	51.717	0.000	0.000	0.000	0.000	0.000	0.000
281	B	281	GLY	0	0.032	0.028	53.636	0.000	0.000	0.000	0.000	0.000	0.000
282	B	282	ALA	0	-0.046	-0.021	50.953	0.000	0.000	0.000	0.000	0.000	0.000
283	B	283	ASP	-1	-0.753	-0.889	52.634	0.014	0.014	0.000	0.000	0.000	0.000
284	B	284	ILE	0	-0.005	-0.018	49.580	0.002	0.002	0.000	0.000	0.000	0.000
285	B	285	ARG	1	0.920	0.966	48.917	-0.012	-0.012	0.000	0.000	0.000	0.000
286	B	286	THR	0	0.045	0.034	48.948	0.002	0.002	0.000	0.000	0.000	0.000
287	B	287	VAL	0	0.006	-0.004	45.350	0.003	0.003	0.000	0.000	0.000	0.000
288	B	288	GLN	0	-0.014	-0.010	45.049	0.000	0.000	0.000	0.000	0.000	0.000
289	B	289	GLU	-1	-0.885	-0.953	44.137	0.027	0.027	0.000	0.000	0.000	0.000
290	B	290	GLN	0	-0.015	0.000	44.116	0.006	0.006	0.000	0.000	0.000	0.000
291	B	291	LEU	0	-0.009	-0.010	40.701	0.004	0.004	0.000	0.000	0.000	0.000
292	B	292	GLY	0	-0.035	-0.005	39.564	0.003	0.003	0.000	0.000	0.000	0.000
293	B	293	HIS	0	-0.055	-0.011	39.425	0.000	0.000	0.000	0.000	0.000	0.000
294	B	294	THR	0	0.029	0.001	41.119	0.002	0.002	0.000	0.000	0.000	0.000
295	B	295	ASP	-1	-0.794	-0.879	43.294	0.001	0.001	0.000	0.000	0.000	0.000
296	B	296	VAL	0	0.069	0.050	44.540	0.001	0.001	0.000	0.000	0.000	0.000
297	B	297	LYS	1	0.887	0.936	45.163	0.000	0.000	0.000	0.000	0.000	0.000
298	B	298	THR	0	-0.068	-0.057	39.745	-0.002	-0.002	0.000	0.000	0.000	0.000
299	B	299	THR	0	-0.014	-0.027	42.596	0.001	0.001	0.000	0.000	0.000	0.000
300	B	300	GLN	0	0.026	0.002	44.778	0.000	0.000	0.000	0.000	0.000	0.000
301	B	301	ILE	0	-0.020	0.006	40.918	-0.001	-0.001	0.000	0.000	0.000	0.000
302	B	302	TYR	0	-0.059	-0.057	39.062	0.000	0.000	0.000	0.000	0.000	0.000
303	B	303	THR	0	0.015	0.004	45.436	0.001	0.001	0.000	0.000	0.000	0.000
304	B	304	HIS	0	-0.044	-0.018	46.806	-0.003	-0.003	0.000	0.000	0.000	0.000
305	B	305	VAL	0	-0.015	-0.010	46.643	-0.001	-0.001	0.000	0.000	0.000	0.000
306	B	306	LEU	0	0.001	0.015	48.732	0.000	0.000	0.000	0.000	0.000	0.000
307	B	307	ASP	-1	-0.756	-0.852	51.915	0.001	0.001	0.000	0.000	0.000	0.000
308	B	308	ARG	1	0.820	0.880	49.508	0.003	0.003	0.000	0.000	0.000	0.000
309	B	309	GLY	0	0.029	0.041	52.306	-0.002	-0.002	0.000	0.000	0.000	0.000
310	B	310	ALA	0	-0.001	-0.018	52.746	0.000	0.000	0.000	0.000	0.000	0.000
311	B	311	SER	0	-0.053	-0.036	54.468	0.000	0.000	0.000	0.000	0.000	0.000
312	B	312	GLY	0	-0.016	0.006	56.335	0.001	0.001	0.000	0.000	0.000	0.000
313	B	313	VAL	0	-0.058	-0.027	55.885	-0.001	-0.001	0.000	0.000	0.000	0.000
314	B	314	LEU	0	0.016	0.010	57.664	-0.001	-0.001	0.000	0.000	0.000	0.000
315	B	315	SER	0	0.011	0.002	57.530	-0.001	-0.001	0.000	0.000	0.000	0.000
316	B	316	PRO	0	0.050	0.002	59.409	0.001	0.001	0.000	0.000	0.000	0.000
317	B	317	LEU	0	0.042	0.036	58.267	0.000	0.000	0.000	0.000	0.000	0.000
318	B	318	SER	0	-0.043	-0.023	60.260	0.000	0.000	0.000	0.000	0.000	0.000
319	B	319	ARG	1	0.905	0.961	62.500	0.006	0.006	0.000	0.000	0.000	0.000
320	B	320	LEU	0	0.004	0.013	64.715	-0.001	-0.001	0.000	0.000	0.000	0.000

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