FMO DATABASE

FMODB ID: 8925Y

Calculation Name: 5MQC-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5MQC

Chain ID: B

ChEMBL ID:

UniProt ID: Q9J7C2

Base Structure: X-ray

Registration Date: 2023-09-20

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

DOI:

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	231
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2481505.203042
FMO2-HF: Nuclear repulsion	2388788.601431
FMO2-HF: Total energy	-92716.601611
FMO2-MP2: Total energy	-92984.685487

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.
-8.386	-4.911	1.919	-1.835	-3.56	-0.013

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 : -0.027 / q_NPA : -0.028

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	GLU	-1	-0.935	-0.962	2.537	-7.356	-4.680	1.902	-1.734	-2.845	-0.013
4	B	4	GLN	0	-0.038	-0.036	3.420	-0.138	0.592	0.018	-0.100	-0.648	0.000
5	B	5	ILE	0	0.013	0.018	5.030	0.190	0.259	-0.001	-0.001	-0.067	0.000
6	B	6	ASN	0	-0.050	-0.053	8.278	0.198	0.198	0.000	0.000	0.000	0.000
7	B	7	GLU	-1	-0.907	-0.938	10.056	-0.703	-0.703	0.000	0.000	0.000	0.000
8	B	8	ASN	0	-0.075	-0.039	13.269	0.152	0.152	0.000	0.000	0.000	0.000
9	B	9	TYR	0	-0.043	-0.018	12.120	0.082	0.082	0.000	0.000	0.000	0.000
10	B	10	GLU	-1	-0.834	-0.909	11.752	-0.562	-0.562	0.000	0.000	0.000	0.000
11	B	11	ASN	0	-0.049	-0.013	8.735	-0.040	-0.040	0.000	0.000	0.000	0.000
12	B	12	LYS	1	0.774	0.873	10.605	0.488	0.488	0.000	0.000	0.000	0.000
13	B	13	GLN	0	0.026	0.036	10.932	-0.002	-0.002	0.000	0.000	0.000	0.000
14	B	14	GLN	0	0.083	0.037	13.364	0.040	0.040	0.000	0.000	0.000	0.000
15	B	15	LEU	0	-0.016	-0.019	16.401	-0.033	-0.033	0.000	0.000	0.000	0.000
16	B	16	VAL	0	-0.004	0.007	14.027	0.005	0.005	0.000	0.000	0.000	0.000
17	B	17	GLU	-1	-0.883	-0.930	17.413	-0.017	-0.017	0.000	0.000	0.000	0.000
18	B	18	GLN	0	-0.072	-0.039	20.429	0.004	0.004	0.000	0.000	0.000	0.000
19	B	19	THR	0	-0.002	-0.006	22.181	-0.002	-0.002	0.000	0.000	0.000	0.000
20	B	20	GLU	-1	-0.914	-0.953	25.951	0.036	0.036	0.000	0.000	0.000	0.000
21	B	21	ILE	0	-0.127	-0.069	24.965	0.014	0.014	0.000	0.000	0.000	0.000
22	B	22	THR	0	-0.015	-0.008	23.629	0.007	0.007	0.000	0.000	0.000	0.000
23	B	23	THR	0	0.035	0.028	17.604	0.001	0.001	0.000	0.000	0.000	0.000
24	B	24	PHE	0	-0.056	-0.026	20.913	-0.004	-0.004	0.000	0.000	0.000	0.000
25	B	25	GLU	-1	-0.904	-0.966	14.243	-0.161	-0.161	0.000	0.000	0.000	0.000
26	B	26	ASN	0	-0.083	-0.037	17.755	-0.012	-0.012	0.000	0.000	0.000	0.000
27	B	27	ASP	-1	-0.791	-0.908	16.711	-0.405	-0.405	0.000	0.000	0.000	0.000
28	B	28	LEU	0	-0.084	-0.056	19.168	0.031	0.031	0.000	0.000	0.000	0.000
29	B	29	ILE	0	-0.026	-0.013	21.276	-0.006	-0.006	0.000	0.000	0.000	0.000
30	B	30	VAL	0	0.013	0.019	22.318	0.005	0.005	0.000	0.000	0.000	0.000
31	B	31	LEU	0	-0.067	-0.037	24.797	-0.002	-0.002	0.000	0.000	0.000	0.000
32	B	32	GLU	-1	-0.929	-0.964	28.309	-0.047	-0.047	0.000	0.000	0.000	0.000
33	B	33	ASP	-1	-0.892	-0.942	30.555	-0.057	-0.057	0.000	0.000	0.000	0.000
34	B	34	GLY	0	-0.003	-0.001	34.180	0.003	0.003	0.000	0.000	0.000	0.000
35	B	35	PRO	0	-0.067	-0.030	37.438	-0.002	-0.002	0.000	0.000	0.000	0.000
36	B	36	GLN	0	-0.013	-0.026	34.856	0.005	0.005	0.000	0.000	0.000	0.000
37	B	37	MET	0	-0.085	-0.045	38.727	0.002	0.002	0.000	0.000	0.000	0.000
38	B	38	GLU	-1	-0.893	-0.925	37.453	-0.020	-0.020	0.000	0.000	0.000	0.000
39	B	39	GLU	-1	-0.952	-0.972	40.800	-0.010	-0.010	0.000	0.000	0.000	0.000
40	B	40	SER	0	-0.035	-0.023	42.577	0.001	0.001	0.000	0.000	0.000	0.000
41	B	41	LEU	0	0.015	0.005	44.503	0.001	0.001	0.000	0.000	0.000	0.000
42	B	42	PRO	0	0.027	0.008	47.640	0.002	0.002	0.000	0.000	0.000	0.000
43	B	43	PHE	0	0.032	0.016	47.649	0.000	0.000	0.000	0.000	0.000	0.000
44	B	44	ALA	0	-0.004	0.000	49.824	0.000	0.000	0.000	0.000	0.000	0.000
45	B	45	PHE	0	-0.028	-0.013	51.802	-0.001	-0.001	0.000	0.000	0.000	0.000
46	B	46	HIS	0	-0.038	-0.025	46.746	0.000	0.000	0.000	0.000	0.000	0.000
47	B	47	GLY	0	0.038	0.014	50.150	0.001	0.001	0.000	0.000	0.000	0.000
48	B	48	GLN	0	-0.051	-0.030	51.094	0.001	0.001	0.000	0.000	0.000	0.000
49	B	49	HIS	0	-0.018	0.003	47.049	0.000	0.000	0.000	0.000	0.000	0.000
50	B	50	THR	0	-0.032	-0.020	48.149	0.001	0.001	0.000	0.000	0.000	0.000
51	B	51	ASP	-1	-0.823	-0.886	49.513	0.024	0.024	0.000	0.000	0.000	0.000
52	B	52	ASN	0	-0.013	-0.008	49.352	-0.001	-0.001	0.000	0.000	0.000	0.000
53	B	53	ARG	1	0.838	0.906	45.985	-0.032	-0.032	0.000	0.000	0.000	0.000
54	B	54	GLN	0	0.026	0.012	42.496	-0.002	-0.002	0.000	0.000	0.000	0.000
55	B	55	HIS	0	-0.041	-0.029	43.592	0.005	0.005	0.000	0.000	0.000	0.000
56	B	56	THR	0	0.036	0.028	38.192	-0.001	-0.001	0.000	0.000	0.000	0.000
57	B	57	VAL	0	0.044	0.011	36.611	-0.002	-0.002	0.000	0.000	0.000	0.000
58	B	58	VAL	0	0.032	0.026	38.412	0.001	0.001	0.000	0.000	0.000	0.000
59	B	59	ASN	0	0.015	-0.013	41.087	-0.003	-0.003	0.000	0.000	0.000	0.000
60	B	60	PHE	0	0.006	-0.002	43.546	0.000	0.000	0.000	0.000	0.000	0.000
61	B	61	LEU	0	0.023	0.005	40.905	-0.001	-0.001	0.000	0.000	0.000	0.000
62	B	62	GLN	0	0.043	0.025	44.738	-0.001	-0.001	0.000	0.000	0.000	0.000
63	B	63	ARG	1	0.843	0.936	47.371	-0.032	-0.032	0.000	0.000	0.000	0.000
64	B	64	PRO	0	0.015	0.016	50.278	0.001	0.001	0.000	0.000	0.000	0.000
65	B	65	GLN	0	-0.028	-0.018	51.809	-0.002	-0.002	0.000	0.000	0.000	0.000
66	B	66	VAL	0	0.029	0.009	53.764	0.001	0.001	0.000	0.000	0.000	0.000
67	B	67	ILE	0	-0.047	-0.008	53.425	0.000	0.000	0.000	0.000	0.000	0.000
68	B	68	PHE	0	-0.015	-0.028	56.815	-0.001	-0.001	0.000	0.000	0.000	0.000
69	B	69	ASP	-1	-0.893	-0.946	60.609	0.024	0.024	0.000	0.000	0.000	0.000
70	B	70	SER	0	-0.013	0.001	63.865	-0.001	-0.001	0.000	0.000	0.000	0.000
71	B	71	SER	0	0.010	0.015	66.900	0.000	0.000	0.000	0.000	0.000	0.000
72	B	72	TRP	0	-0.017	-0.003	68.161	0.001	0.001	0.000	0.000	0.000	0.000
73	B	73	ALA	0	0.050	0.016	71.813	0.000	0.000	0.000	0.000	0.000	0.000
74	B	74	SER	0	-0.058	-0.056	74.982	0.001	0.001	0.000	0.000	0.000	0.000
75	B	75	ASP	-1	-0.906	-0.938	75.654	0.022	0.022	0.000	0.000	0.000	0.000
76	B	76	VAL	0	-0.008	0.003	70.682	0.000	0.000	0.000	0.000	0.000	0.000
77	B	77	PRO	0	-0.020	-0.011	73.655	0.000	0.000	0.000	0.000	0.000	0.000
78	B	78	ARG	1	0.970	0.973	71.248	-0.027	-0.027	0.000	0.000	0.000	0.000
79	B	79	ASN	0	-0.063	-0.020	68.581	0.000	0.000	0.000	0.000	0.000	0.000
80	B	80	LYS	1	0.907	0.952	68.295	-0.029	-0.029	0.000	0.000	0.000	0.000
81	B	81	GLN	0	-0.003	-0.007	61.289	0.000	0.000	0.000	0.000	0.000	0.000
82	B	82	PHE	0	0.025	0.019	63.661	-0.001	-0.001	0.000	0.000	0.000	0.000
83	B	83	MET	0	-0.019	0.015	59.304	-0.001	-0.001	0.000	0.000	0.000	0.000
84	B	84	ASP	-1	-0.885	-0.932	60.710	0.030	0.030	0.000	0.000	0.000	0.000
85	B	85	SER	0	-0.092	-0.072	57.281	0.002	0.002	0.000	0.000	0.000	0.000
86	B	86	ILE	0	0.048	0.038	53.146	-0.001	-0.001	0.000	0.000	0.000	0.000
87	B	87	MET	0	-0.077	-0.050	50.430	0.003	0.003	0.000	0.000	0.000	0.000
88	B	88	ILE	0	-0.006	0.020	47.720	-0.001	-0.001	0.000	0.000	0.000	0.000
89	B	89	PRO	0	0.042	0.002	43.949	0.003	0.003	0.000	0.000	0.000	0.000
90	B	90	ASP	-1	-0.811	-0.891	46.724	0.051	0.051	0.000	0.000	0.000	0.000
91	B	91	ASP	-1	-0.838	-0.898	48.375	0.038	0.038	0.000	0.000	0.000	0.000
92	B	92	ILE	0	-0.013	-0.001	48.942	-0.001	-0.001	0.000	0.000	0.000	0.000
93	B	93	ILE	0	-0.025	-0.036	43.594	-0.002	-0.002	0.000	0.000	0.000	0.000
94	B	94	SER	0	-0.044	-0.024	46.605	-0.001	-0.001	0.000	0.000	0.000	0.000
95	B	95	PHE	0	0.004	0.016	48.905	-0.003	-0.003	0.000	0.000	0.000	0.000
96	B	96	PRO	0	0.026	0.003	48.346	0.002	0.002	0.000	0.000	0.000	0.000
97	B	97	MET	0	0.012	0.023	47.157	0.000	0.000	0.000	0.000	0.000	0.000
98	B	98	PHE	0	0.005	0.005	45.367	0.001	0.001	0.000	0.000	0.000	0.000
99	B	99	ALA	0	0.034	0.022	43.744	0.002	0.002	0.000	0.000	0.000	0.000
100	B	100	GLU	-1	-0.904	-0.960	42.718	0.027	0.027	0.000	0.000	0.000	0.000
101	B	101	LYS	1	0.774	0.878	40.835	-0.031	-0.031	0.000	0.000	0.000	0.000
102	B	102	LEU	0	0.029	0.008	39.197	0.003	0.003	0.000	0.000	0.000	0.000
103	B	103	LYS	1	0.827	0.916	37.159	-0.031	-0.031	0.000	0.000	0.000	0.000
104	B	104	GLY	0	0.015	0.004	35.031	-0.005	-0.005	0.000	0.000	0.000	0.000
105	B	105	PHE	0	0.001	0.017	33.294	0.003	0.003	0.000	0.000	0.000	0.000
106	B	106	SER	0	0.008	0.004	31.623	-0.004	-0.004	0.000	0.000	0.000	0.000
107	B	107	SER	0	-0.053	-0.039	33.734	0.001	0.001	0.000	0.000	0.000	0.000
108	B	108	LEU	0	0.027	0.023	36.252	0.000	0.000	0.000	0.000	0.000	0.000
109	B	109	ARG	1	0.789	0.875	35.505	-0.104	-0.104	0.000	0.000	0.000	0.000
110	B	110	ALA	0	0.041	0.036	38.878	0.001	0.001	0.000	0.000	0.000	0.000
111	B	111	THR	0	-0.068	-0.046	41.883	-0.001	-0.001	0.000	0.000	0.000	0.000
112	B	112	ALA	0	0.010	0.016	45.233	-0.002	-0.002	0.000	0.000	0.000	0.000
113	B	113	VAL	0	-0.030	-0.012	47.903	0.001	0.001	0.000	0.000	0.000	0.000
114	B	114	ILE	0	-0.009	0.001	51.245	-0.001	-0.001	0.000	0.000	0.000	0.000
115	B	115	THR	0	0.004	-0.013	54.591	0.001	0.001	0.000	0.000	0.000	0.000
116	B	116	VAL	0	-0.050	-0.021	57.722	-0.001	-0.001	0.000	0.000	0.000	0.000
117	B	117	GLN	0	-0.005	-0.007	60.902	0.000	0.000	0.000	0.000	0.000	0.000
118	B	118	PHE	0	-0.041	-0.043	64.016	0.000	0.000	0.000	0.000	0.000	0.000
119	B	119	GLN	0	-0.008	0.005	67.788	0.000	0.000	0.000	0.000	0.000	0.000
120	B	120	THR	0	0.017	-0.012	70.952	0.000	0.000	0.000	0.000	0.000	0.000
121	B	121	GLN	0	0.001	-0.004	74.026	0.000	0.000	0.000	0.000	0.000	0.000
122	B	122	PRO	0	0.000	-0.026	77.476	0.000	0.000	0.000	0.000	0.000	0.000
123	B	123	PHE	0	-0.044	-0.010	79.167	0.000	0.000	0.000	0.000	0.000	0.000
124	B	124	GLN	0	-0.026	0.005	75.915	0.000	0.000	0.000	0.000	0.000	0.000
125	B	125	ALA	0	0.015	0.002	76.440	0.000	0.000	0.000	0.000	0.000	0.000
126	B	126	GLY	0	0.059	0.026	74.620	0.000	0.000	0.000	0.000	0.000	0.000
127	B	127	ARG	1	0.773	0.873	68.729	-0.030	-0.030	0.000	0.000	0.000	0.000
128	B	128	VAL	0	0.031	0.032	65.607	0.000	0.000	0.000	0.000	0.000	0.000
129	B	129	MET	0	-0.064	-0.023	62.997	0.001	0.001	0.000	0.000	0.000	0.000
130	B	130	LEU	0	0.060	0.032	58.600	-0.001	-0.001	0.000	0.000	0.000	0.000
131	B	131	GLY	0	0.050	0.016	57.818	0.001	0.001	0.000	0.000	0.000	0.000
132	B	132	SER	0	-0.003	-0.001	52.823	-0.001	-0.001	0.000	0.000	0.000	0.000
133	B	133	PHE	0	-0.001	0.000	52.290	0.001	0.001	0.000	0.000	0.000	0.000
134	B	134	PRO	0	0.063	0.026	48.708	0.000	0.000	0.000	0.000	0.000	0.000
135	B	135	LEU	0	-0.007	-0.008	43.980	0.000	0.000	0.000	0.000	0.000	0.000
136	B	136	PRO	0	-0.012	-0.003	47.990	0.000	0.000	0.000	0.000	0.000	0.000
137	B	137	THR	0	0.000	-0.021	46.413	-0.001	-0.001	0.000	0.000	0.000	0.000
138	B	138	LEU	0	-0.028	0.003	43.328	0.000	0.000	0.000	0.000	0.000	0.000
139	B	139	ASN	0	-0.015	0.008	47.725	0.000	0.000	0.000	0.000	0.000	0.000
140	B	140	PRO	0	0.084	0.029	50.734	-0.003	-0.003	0.000	0.000	0.000	0.000
141	B	141	THR	0	-0.025	-0.021	53.940	-0.002	-0.002	0.000	0.000	0.000	0.000
142	B	142	ARG	1	0.913	0.956	54.745	-0.052	-0.052	0.000	0.000	0.000	0.000
143	B	143	VAL	0	0.032	0.046	53.969	-0.002	-0.002	0.000	0.000	0.000	0.000
144	B	144	LYS	1	0.988	0.979	56.566	-0.037	-0.037	0.000	0.000	0.000	0.000
145	B	145	PHE	0	-0.027	-0.016	59.886	-0.001	-0.001	0.000	0.000	0.000	0.000
146	B	146	ALA	0	0.011	0.016	58.048	-0.001	-0.001	0.000	0.000	0.000	0.000
147	B	147	THR	0	0.044	0.017	59.636	0.000	0.000	0.000	0.000	0.000	0.000
148	B	148	ASN	0	-0.022	0.010	61.533	-0.001	-0.001	0.000	0.000	0.000	0.000
149	B	149	HIS	0	-0.036	-0.037	64.673	-0.002	-0.002	0.000	0.000	0.000	0.000
150	B	150	VAL	0	0.123	0.068	64.950	0.002	0.002	0.000	0.000	0.000	0.000
151	B	151	SER	0	-0.074	-0.046	65.873	0.000	0.000	0.000	0.000	0.000	0.000
152	B	152	ARG	1	0.846	0.906	62.246	-0.037	-0.037	0.000	0.000	0.000	0.000
153	B	153	LEU	0	0.041	0.028	59.167	0.002	0.002	0.000	0.000	0.000	0.000
154	B	154	MET	0	0.000	-0.002	60.104	0.001	0.001	0.000	0.000	0.000	0.000
155	B	155	LEU	0	-0.064	-0.009	58.876	0.000	0.000	0.000	0.000	0.000	0.000
156	B	156	LEU	0	-0.026	-0.002	53.748	0.002	0.002	0.000	0.000	0.000	0.000
157	B	157	ASN	0	-0.008	-0.011	53.120	-0.001	-0.001	0.000	0.000	0.000	0.000
158	B	158	HIS	0	0.006	-0.006	55.668	-0.002	-0.002	0.000	0.000	0.000	0.000
159	B	159	VAL	0	0.033	0.034	58.212	0.001	0.001	0.000	0.000	0.000	0.000
160	B	160	GLN	0	-0.053	-0.045	60.889	-0.002	-0.002	0.000	0.000	0.000	0.000
161	B	161	CYS	0	0.039	0.038	64.650	0.000	0.000	0.000	0.000	0.000	0.000
162	B	162	ASP	-1	-0.816	-0.890	66.961	0.027	0.027	0.000	0.000	0.000	0.000
163	B	163	ILE	0	0.043	0.013	69.911	0.000	0.000	0.000	0.000	0.000	0.000
164	B	164	ALA	0	0.009	0.019	71.933	-0.001	-0.001	0.000	0.000	0.000	0.000
165	B	165	LYS	1	0.758	0.871	70.554	-0.026	-0.026	0.000	0.000	0.000	0.000
166	B	166	GLU	-1	-0.834	-0.915	65.867	0.031	0.031	0.000	0.000	0.000	0.000
167	B	167	THR	0	0.032	0.015	66.858	0.000	0.000	0.000	0.000	0.000	0.000
168	B	168	GLU	-1	-0.866	-0.910	60.606	0.032	0.032	0.000	0.000	0.000	0.000
169	B	169	VAL	0	-0.036	-0.016	60.782	0.001	0.001	0.000	0.000	0.000	0.000
170	B	170	SER	0	0.007	0.005	56.266	0.000	0.000	0.000	0.000	0.000	0.000
171	B	171	LEU	0	-0.023	-0.007	54.212	0.001	0.001	0.000	0.000	0.000	0.000
172	B	172	ARG	1	0.808	0.881	46.489	-0.059	-0.059	0.000	0.000	0.000	0.000
173	B	173	ILE	0	-0.014	-0.020	48.899	0.000	0.000	0.000	0.000	0.000	0.000
174	B	174	PRO	0	0.022	-0.002	45.412	0.001	0.001	0.000	0.000	0.000	0.000
175	B	175	PHE	0	-0.010	0.011	39.025	-0.001	-0.001	0.000	0.000	0.000	0.000
176	B	176	VAL	0	-0.007	-0.011	42.933	0.003	0.003	0.000	0.000	0.000	0.000
177	B	177	SER	0	0.033	0.002	40.057	-0.003	-0.003	0.000	0.000	0.000	0.000
178	B	178	PRO	0	-0.036	-0.004	39.122	0.003	0.003	0.000	0.000	0.000	0.000
179	B	179	TYR	0	-0.010	-0.007	35.960	0.008	0.008	0.000	0.000	0.000	0.000
180	B	180	ASN	0	0.062	0.021	31.795	-0.007	-0.007	0.000	0.000	0.000	0.000
181	B	181	SER	0	0.003	-0.004	34.643	-0.002	-0.002	0.000	0.000	0.000	0.000
182	B	182	TYR	0	-0.031	-0.047	36.944	0.000	0.000	0.000	0.000	0.000	0.000
183	B	183	ASP	-1	-0.780	-0.855	37.310	0.075	0.075	0.000	0.000	0.000	0.000
184	B	184	LEU	0	0.029	0.012	37.238	-0.005	-0.005	0.000	0.000	0.000	0.000
185	B	185	VAL	0	-0.046	-0.013	34.920	-0.007	-0.007	0.000	0.000	0.000	0.000
186	B	186	SER	0	-0.080	-0.079	38.213	-0.005	-0.005	0.000	0.000	0.000	0.000
187	B	187	LYS	1	0.873	0.946	40.248	-0.051	-0.051	0.000	0.000	0.000	0.000
188	B	188	ARG	1	0.893	0.944	40.484	-0.060	-0.060	0.000	0.000	0.000	0.000
189	B	189	PHE	0	0.001	-0.010	40.116	0.002	0.002	0.000	0.000	0.000	0.000
190	B	190	PRO	0	0.051	0.035	43.336	0.002	0.002	0.000	0.000	0.000	0.000
191	B	191	TRP	0	0.041	0.021	42.752	0.001	0.001	0.000	0.000	0.000	0.000
192	B	192	ALA	0	-0.022	-0.015	45.963	0.000	0.000	0.000	0.000	0.000	0.000
193	B	193	LYS	1	0.908	0.968	49.804	-0.042	-0.042	0.000	0.000	0.000	0.000
194	B	194	VAL	0	0.008	0.011	53.164	0.000	0.000	0.000	0.000	0.000	0.000
195	B	195	VAL	0	-0.050	-0.028	55.654	-0.001	-0.001	0.000	0.000	0.000	0.000
196	B	196	GLY	0	0.086	0.039	59.347	0.001	0.001	0.000	0.000	0.000	0.000
197	B	197	LEU	0	-0.078	-0.039	62.554	-0.001	-0.001	0.000	0.000	0.000	0.000
198	B	198	VAL	0	0.051	0.042	65.746	0.000	0.000	0.000	0.000	0.000	0.000
199	B	199	TYR	0	-0.026	-0.040	67.693	0.000	0.000	0.000	0.000	0.000	0.000
200	B	200	SER	0	-0.065	-0.053	70.159	0.000	0.000	0.000	0.000	0.000	0.000
201	B	201	PRO	0	0.014	0.007	73.562	0.000	0.000	0.000	0.000	0.000	0.000
202	B	202	LEU	0	0.027	0.031	73.274	0.000	0.000	0.000	0.000	0.000	0.000
203	B	203	THR	0	-0.003	-0.009	76.896	0.000	0.000	0.000	0.000	0.000	0.000
204	B	204	THR	0	-0.008	-0.003	79.896	-0.001	-0.001	0.000	0.000	0.000	0.000
205	B	205	THR	0	0.022	0.016	80.100	0.000	0.000	0.000	0.000	0.000	0.000
206	B	206	ILE	0	-0.022	0.005	77.897	0.000	0.000	0.000	0.000	0.000	0.000
207	B	207	PRO	0	0.028	0.022	74.350	0.001	0.001	0.000	0.000	0.000	0.000
208	B	208	VAL	0	-0.008	0.000	70.067	0.000	0.000	0.000	0.000	0.000	0.000
209	B	209	ASP	-1	-0.849	-0.940	69.711	0.021	0.021	0.000	0.000	0.000	0.000
210	B	210	PHE	0	-0.054	-0.040	63.450	0.001	0.001	0.000	0.000	0.000	0.000
211	B	211	ILE	0	0.041	0.029	61.244	0.000	0.000	0.000	0.000	0.000	0.000
212	B	212	VAL	0	-0.033	-0.008	57.577	0.001	0.001	0.000	0.000	0.000	0.000
213	B	213	TYR	0	0.028	-0.002	56.097	-0.001	-0.001	0.000	0.000	0.000	0.000
214	B	214	GLY	0	0.013	-0.007	52.989	0.001	0.001	0.000	0.000	0.000	0.000
215	B	215	HIS	0	-0.071	-0.040	49.027	-0.003	-0.003	0.000	0.000	0.000	0.000
216	B	216	PHE	0	-0.044	-0.020	44.578	0.002	0.002	0.000	0.000	0.000	0.000
217	B	217	GLU	-1	-0.758	-0.868	45.340	0.050	0.050	0.000	0.000	0.000	0.000
218	B	218	ASP	-1	-0.817	-0.887	42.130	0.069	0.069	0.000	0.000	0.000	0.000
219	B	219	VAL	0	-0.031	-0.012	39.336	0.004	0.004	0.000	0.000	0.000	0.000
220	B	220	GLU	-1	-0.812	-0.880	34.804	0.111	0.111	0.000	0.000	0.000	0.000
221	B	221	LEU	0	-0.029	-0.029	35.115	-0.004	-0.004	0.000	0.000	0.000	0.000
222	B	222	GLY	0	-0.008	0.004	32.271	0.007	0.007	0.000	0.000	0.000	0.000
223	B	223	CYS	0	0.005	-0.001	27.304	0.000	0.000	0.000	0.000	0.000	0.000
224	B	224	PRO	0	0.081	0.054	27.682	-0.007	-0.007	0.000	0.000	0.000	0.000
225	B	225	THR	0	-0.051	-0.042	28.992	0.006	0.006	0.000	0.000	0.000	0.000
226	B	226	SER	0	0.045	0.026	31.239	-0.002	-0.002	0.000	0.000	0.000	0.000
227	B	227	GLY	0	0.049	0.017	33.045	-0.004	-0.004	0.000	0.000	0.000	0.000
228	B	228	MET	0	-0.037	-0.021	35.479	-0.005	-0.005	0.000	0.000	0.000	0.000
229	B	229	LEU	0	0.009	0.006	35.874	0.004	0.004	0.000	0.000	0.000	0.000
230	B	230	ALA	0	0.014	0.014	37.963	-0.004	-0.004	0.000	0.000	0.000	0.000
231	B	231	GLN	0	-0.004	0.004	39.591	0.002	0.002	0.000	0.000	0.000	0.000

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