FMO DATABASE

FMODB ID: V5VN1

Calculation Name: 5MSM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5MSM

Chain ID: A

ChEMBL ID:

UniProt ID: P49956

Base Structure: X-ray

Registration Date: 2023-06-22

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	379
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5663909.82959
FMO2-HF: Nuclear repulsion	5509953.359166
FMO2-HF: Total energy	-153956.470424
FMO2-MP2: Total energy	-154405.396753

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

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

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

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.
-31.152	-30.165	27.513	-13.536	-14.963	-0.069

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.055 / q_NPA : -0.052

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	4	ASN	0	-0.008	-0.006	3.881	0.498	1.987	-0.008	-0.670	-0.811	0.000
4	A	5	LEU	0	-0.021	-0.017	5.971	-0.423	-0.423	0.000	0.000	0.000	0.000
5	A	6	HIS	0	-0.022	-0.014	8.326	-0.128	-0.128	0.000	0.000	0.000	0.000
6	A	7	SER	0	-0.024	-0.033	11.950	-0.013	-0.013	0.000	0.000	0.000	0.000
7	A	8	ALA	0	0.015	0.026	15.429	-0.012	-0.012	0.000	0.000	0.000	0.000
8	A	9	PRO	0	-0.019	-0.006	18.958	0.000	0.000	0.000	0.000	0.000	0.000
9	A	10	GLU	-1	-0.941	-0.964	21.527	0.081	0.081	0.000	0.000	0.000	0.000
10	A	11	TYR	0	-0.082	-0.056	17.601	0.006	0.006	0.000	0.000	0.000	0.000
11	A	12	ASP	-1	-0.757	-0.856	23.147	0.113	0.113	0.000	0.000	0.000	0.000
12	A	13	PRO	0	-0.018	-0.007	25.145	0.007	0.007	0.000	0.000	0.000	0.000
13	A	14	SER	0	-0.073	-0.059	27.538	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	15	TYR	0	0.012	0.003	24.093	0.002	0.002	0.000	0.000	0.000	0.000
15	A	16	LYS	1	0.831	0.905	26.092	-0.112	-0.112	0.000	0.000	0.000	0.000
16	A	17	LEU	0	0.024	0.022	21.469	0.005	0.005	0.000	0.000	0.000	0.000
17	A	18	ILE	0	-0.009	-0.009	25.595	-0.012	-0.012	0.000	0.000	0.000	0.000
18	A	19	GLN	0	-0.021	-0.021	27.350	0.004	0.004	0.000	0.000	0.000	0.000
19	A	20	LEU	0	0.041	0.010	26.654	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	21	THR	0	0.014	0.012	29.040	0.005	0.005	0.000	0.000	0.000	0.000
21	A	22	PRO	0	0.020	-0.012	30.643	0.002	0.002	0.000	0.000	0.000	0.000
22	A	23	GLU	-1	-0.775	-0.874	31.765	0.083	0.083	0.000	0.000	0.000	0.000
23	A	24	LEU	0	0.002	0.008	32.524	0.000	0.000	0.000	0.000	0.000	0.000
24	A	25	LEU	0	-0.029	-0.023	26.288	0.003	0.003	0.000	0.000	0.000	0.000
25	A	26	ASP	-1	-0.914	-0.940	30.217	0.117	0.117	0.000	0.000	0.000	0.000
26	A	27	ILE	0	0.060	0.027	32.581	0.000	0.000	0.000	0.000	0.000	0.000
27	A	28	ILE	0	-0.079	-0.042	28.489	0.000	0.000	0.000	0.000	0.000	0.000
28	A	29	GLN	0	-0.112	-0.078	27.424	0.017	0.017	0.000	0.000	0.000	0.000
29	A	30	ASP	-1	-0.842	-0.876	31.219	0.094	0.094	0.000	0.000	0.000	0.000
30	A	31	PRO	0	-0.003	0.009	33.218	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	32	VAL	0	0.043	-0.004	30.399	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	33	GLN	0	-0.078	-0.032	33.447	0.001	0.001	0.000	0.000	0.000	0.000
33	A	34	ASN	0	-0.039	-0.025	35.542	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	35	HIS	0	-0.037	-0.015	36.625	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	36	GLN	0	-0.047	-0.030	37.897	0.000	0.000	0.000	0.000	0.000	0.000
36	A	37	LEU	0	-0.029	-0.014	34.307	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	38	ARG	1	0.855	0.916	37.871	-0.065	-0.065	0.000	0.000	0.000	0.000
38	A	39	PHE	0	0.012	0.003	33.335	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	40	LYS	1	0.805	0.906	39.383	-0.060	-0.060	0.000	0.000	0.000	0.000
40	A	41	SER	0	-0.017	-0.039	42.681	0.000	0.000	0.000	0.000	0.000	0.000
41	A	42	LEU	0	-0.009	0.004	44.803	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	43	ASP	-1	-0.769	-0.870	46.873	0.046	0.046	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.900	0.943	43.394	-0.053	-0.053	0.000	0.000	0.000	0.000
44	A	45	ASP	-1	-0.893	-0.941	42.899	0.047	0.047	0.000	0.000	0.000	0.000
45	A	46	LYS	1	0.761	0.872	44.792	-0.045	-0.045	0.000	0.000	0.000	0.000
46	A	47	SER	0	-0.004	0.004	45.622	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	48	GLU	-1	-0.846	-0.920	42.380	0.059	0.059	0.000	0.000	0.000	0.000
48	A	49	VAL	0	-0.020	0.011	38.585	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	50	VAL	0	-0.012	-0.007	40.172	0.001	0.001	0.000	0.000	0.000	0.000
50	A	51	LEU	0	-0.006	0.000	34.847	0.001	0.001	0.000	0.000	0.000	0.000
51	A	52	CYS	0	-0.012	-0.003	38.999	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	53	SER	0	0.092	0.048	39.803	0.002	0.002	0.000	0.000	0.000	0.000
53	A	54	HIS	0	0.015	-0.008	41.317	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	55	ASP	-1	-0.934	-0.986	43.602	0.061	0.061	0.000	0.000	0.000	0.000
55	A	56	LYS	1	0.805	0.901	40.148	-0.076	-0.076	0.000	0.000	0.000	0.000
56	A	57	THR	0	0.008	-0.031	41.760	0.002	0.002	0.000	0.000	0.000	0.000
57	A	58	TRP	0	-0.017	-0.018	37.473	0.000	0.000	0.000	0.000	0.000	0.000
58	A	59	VAL	0	-0.030	-0.009	39.437	0.000	0.000	0.000	0.000	0.000	0.000
59	A	60	LEU	0	0.012	0.016	34.151	0.003	0.003	0.000	0.000	0.000	0.000
60	A	61	LYS	1	0.778	0.875	35.608	-0.069	-0.069	0.000	0.000	0.000	0.000
61	A	62	GLN	0	0.008	0.006	32.373	0.007	0.007	0.000	0.000	0.000	0.000
62	A	63	ARG	1	0.811	0.880	30.378	-0.082	-0.082	0.000	0.000	0.000	0.000
63	A	64	LYS	1	0.920	0.944	28.997	-0.071	-0.071	0.000	0.000	0.000	0.000
64	A	65	HIS	0	-0.036	-0.013	22.383	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	66	SER	0	-0.006	-0.014	24.892	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	67	ASN	0	-0.010	0.015	20.635	-0.014	-0.014	0.000	0.000	0.000	0.000
67	A	68	THR	0	-0.002	-0.007	17.250	0.001	0.001	0.000	0.000	0.000	0.000
68	A	69	VAL	0	-0.003	0.002	17.749	0.007	0.007	0.000	0.000	0.000	0.000
69	A	70	LEU	0	0.006	0.002	14.392	-0.015	-0.015	0.000	0.000	0.000	0.000
70	A	71	LEU	0	-0.004	0.008	16.066	0.023	0.023	0.000	0.000	0.000	0.000
71	A	72	MET	0	0.004	-0.012	10.763	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	73	ARG	1	0.909	0.960	14.516	-0.270	-0.270	0.000	0.000	0.000	0.000
73	A	74	GLU	-1	-0.855	-0.925	11.949	0.554	0.554	0.000	0.000	0.000	0.000
74	A	75	PHE	0	-0.078	-0.046	12.202	-0.066	-0.066	0.000	0.000	0.000	0.000
75	A	76	VAL	0	0.056	0.035	13.160	0.041	0.041	0.000	0.000	0.000	0.000
76	A	77	PRO	0	-0.025	-0.012	11.910	-0.032	-0.032	0.000	0.000	0.000	0.000
77	A	78	GLU	-1	-0.927	-0.952	15.146	0.108	0.108	0.000	0.000	0.000	0.000
78	A	79	GLN	0	-0.064	-0.043	16.918	-0.045	-0.045	0.000	0.000	0.000	0.000
79	A	80	PRO	0	-0.006	-0.009	13.232	0.033	0.033	0.000	0.000	0.000	0.000
80	A	81	ILE	0	0.024	0.025	9.523	-0.037	-0.037	0.000	0.000	0.000	0.000
81	A	82	THR	0	-0.063	-0.028	9.659	0.009	0.009	0.000	0.000	0.000	0.000
82	A	83	PHE	0	-0.036	-0.023	5.648	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	84	ASP	-1	-0.928	-0.958	10.174	-0.438	-0.438	0.000	0.000	0.000	0.000
84	A	85	GLU	-1	-0.888	-0.934	6.042	-0.644	-0.644	0.000	0.000	0.000	0.000
85	A	86	THR	0	-0.032	-0.034	9.117	0.001	0.001	0.000	0.000	0.000	0.000
86	A	87	LEU	0	-0.085	-0.038	8.679	0.120	0.120	0.000	0.000	0.000	0.000
87	A	88	LEU	0	0.022	0.014	8.361	-0.268	-0.268	0.000	0.000	0.000	0.000
88	A	89	PHE	0	-0.037	-0.039	8.203	-0.385	-0.385	0.000	0.000	0.000	0.000
89	A	90	GLY	0	0.021	0.018	7.528	0.193	0.193	0.000	0.000	0.000	0.000
90	A	91	LEU	0	-0.006	0.011	2.476	-1.328	-0.257	0.647	-0.564	-1.154	0.001
91	A	92	SER	0	0.013	0.020	1.999	-6.200	-7.343	7.050	-2.903	-3.004	-0.022
92	A	93	LYS	1	0.977	0.982	1.696	-12.563	-17.617	14.168	-5.688	-3.425	-0.047
93	A	94	PRO	0	0.020	0.023	2.169	-8.038	-5.095	5.242	-3.517	-4.668	-0.010
94	A	95	TYR	0	-0.033	-0.024	2.899	-2.801	-1.280	0.415	-0.175	-1.762	0.009
95	A	96	MET	0	-0.026	0.003	4.832	0.008	0.168	-0.001	-0.019	-0.139	0.000
96	A	97	ASP	-1	-0.768	-0.868	6.460	0.735	0.735	0.000	0.000	0.000	0.000
97	A	98	VAL	0	0.005	-0.008	8.455	-0.075	-0.075	0.000	0.000	0.000	0.000
98	A	99	VAL	0	-0.001	-0.001	10.827	0.016	0.016	0.000	0.000	0.000	0.000
99	A	100	GLY	0	-0.009	-0.006	13.625	-0.014	-0.014	0.000	0.000	0.000	0.000
100	A	101	PHE	0	-0.021	-0.013	15.572	-0.022	-0.022	0.000	0.000	0.000	0.000
101	A	102	ALA	0	0.037	0.016	19.238	-0.023	-0.023	0.000	0.000	0.000	0.000
102	A	103	LYS	1	0.919	0.966	19.506	-0.096	-0.096	0.000	0.000	0.000	0.000
103	A	104	THR	0	0.000	0.005	21.320	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	105	GLU	-1	-0.843	-0.920	23.203	0.092	0.092	0.000	0.000	0.000	0.000
105	A	106	SER	0	-0.009	-0.021	25.326	-0.011	-0.011	0.000	0.000	0.000	0.000
106	A	107	GLU	-1	-0.901	-0.917	24.802	0.141	0.141	0.000	0.000	0.000	0.000
107	A	108	PHE	0	-0.018	-0.028	27.901	-0.011	-0.011	0.000	0.000	0.000	0.000
108	A	109	GLU	-1	-0.839	-0.882	30.657	0.086	0.086	0.000	0.000	0.000	0.000
109	A	110	THR	0	0.029	0.011	32.207	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	111	ARG	1	0.926	0.971	34.287	-0.061	-0.061	0.000	0.000	0.000	0.000
111	A	112	GLU	-1	-0.842	-0.911	37.144	0.071	0.071	0.000	0.000	0.000	0.000
112	A	113	THR	0	-0.092	-0.057	40.040	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	114	HIS	0	-0.008	0.012	43.529	0.001	0.001	0.000	0.000	0.000	0.000
114	A	115	GLY	0	0.047	0.027	46.936	0.000	0.000	0.000	0.000	0.000	0.000
115	A	116	GLU	-1	-0.884	-0.941	47.478	0.042	0.042	0.000	0.000	0.000	0.000
116	A	117	LEU	0	0.021	0.007	50.682	0.001	0.001	0.000	0.000	0.000	0.000
117	A	118	ASN	0	-0.045	-0.024	52.555	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	119	LEU	0	-0.011	-0.012	54.488	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	120	ASN	0	-0.028	-0.005	57.309	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	121	SER	0	0.019	0.007	59.247	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	122	VAL	0	0.000	0.021	60.164	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	123	PRO	0	-0.031	-0.001	63.113	0.000	0.000	0.000	0.000	0.000	0.000
123	A	124	ILE	0	-0.003	-0.012	65.673	0.000	0.000	0.000	0.000	0.000	0.000
124	A	125	TYR	0	0.014	0.006	68.427	0.000	0.000	0.000	0.000	0.000	0.000
125	A	126	ASN	0	0.027	0.025	71.061	0.001	0.001	0.000	0.000	0.000	0.000
126	A	127	GLY	0	0.004	-0.035	74.036	0.000	0.000	0.000	0.000	0.000	0.000
127	A	128	GLU	-1	-0.900	-0.916	75.205	0.021	0.021	0.000	0.000	0.000	0.000
128	A	129	LEU	0	-0.008	-0.012	76.659	0.001	0.001	0.000	0.000	0.000	0.000
129	A	130	ASP	-1	-0.836	-0.895	77.978	0.021	0.021	0.000	0.000	0.000	0.000
130	A	131	PHE	0	-0.007	-0.005	69.182	0.000	0.000	0.000	0.000	0.000	0.000
131	A	132	SER	0	-0.032	-0.045	73.470	0.001	0.001	0.000	0.000	0.000	0.000
132	A	133	ASP	-1	-0.804	-0.883	74.177	0.022	0.022	0.000	0.000	0.000	0.000
133	A	134	LYS	1	0.900	0.941	70.053	-0.024	-0.024	0.000	0.000	0.000	0.000
134	A	135	ILE	0	-0.023	-0.005	69.309	0.001	0.001	0.000	0.000	0.000	0.000
135	A	136	MET	0	-0.011	-0.007	69.432	0.001	0.001	0.000	0.000	0.000	0.000
136	A	137	LYS	1	0.799	0.905	71.752	-0.022	-0.022	0.000	0.000	0.000	0.000
137	A	138	ARG	1	0.860	0.924	64.809	-0.029	-0.029	0.000	0.000	0.000	0.000
138	A	139	SER	0	0.024	0.005	63.437	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	140	SER	0	-0.018	-0.012	62.326	0.001	0.001	0.000	0.000	0.000	0.000
140	A	141	THR	0	0.030	0.017	64.598	0.000	0.000	0.000	0.000	0.000	0.000
141	A	142	LYS	1	0.785	0.877	57.575	-0.037	-0.037	0.000	0.000	0.000	0.000
142	A	143	VAL	0	0.036	0.024	62.855	0.000	0.000	0.000	0.000	0.000	0.000
143	A	144	ILE	0	-0.016	0.010	57.581	0.001	0.001	0.000	0.000	0.000	0.000
144	A	145	GLY	0	0.027	0.004	60.228	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	146	THR	0	-0.023	-0.036	57.578	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	147	LEU	0	0.050	0.029	55.570	0.000	0.000	0.000	0.000	0.000	0.000
147	A	148	GLU	-1	-0.788	-0.898	53.434	0.043	0.043	0.000	0.000	0.000	0.000
148	A	149	GLU	-1	-0.815	-0.881	52.819	0.040	0.040	0.000	0.000	0.000	0.000
149	A	150	LEU	0	-0.032	-0.013	53.599	0.001	0.001	0.000	0.000	0.000	0.000
150	A	151	LEU	0	-0.007	0.021	50.691	0.001	0.001	0.000	0.000	0.000	0.000
151	A	152	GLU	-1	-0.759	-0.857	46.545	0.062	0.062	0.000	0.000	0.000	0.000
152	A	153	ASN	0	-0.055	-0.024	48.709	0.003	0.003	0.000	0.000	0.000	0.000
153	A	154	SER	0	0.026	-0.016	49.949	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	155	PRO	0	-0.050	-0.012	46.346	0.002	0.002	0.000	0.000	0.000	0.000
155	A	156	CYS	0	-0.050	-0.033	46.555	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	157	SER	0	0.033	0.004	44.691	0.000	0.000	0.000	0.000	0.000	0.000
157	A	158	ALA	0	0.032	0.013	46.264	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	159	LEU	0	0.029	0.016	47.621	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	160	GLU	-1	-0.773	-0.828	45.930	0.057	0.057	0.000	0.000	0.000	0.000
160	A	161	GLY	0	0.046	0.003	50.022	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	162	ILE	0	0.011	0.000	52.188	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	163	SER	0	-0.014	0.007	52.978	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	164	LYS	1	0.779	0.864	50.820	-0.047	-0.047	0.000	0.000	0.000	0.000
164	A	165	TRP	0	0.031	0.024	55.714	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	166	HIS	0	0.093	0.038	58.073	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	167	LYS	1	0.925	0.975	57.281	-0.038	-0.038	0.000	0.000	0.000	0.000
167	A	168	ILE	0	-0.072	-0.039	59.004	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	169	GLY	0	0.016	0.016	61.600	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	170	GLY	0	-0.009	-0.015	61.705	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	171	SER	0	-0.021	-0.032	62.743	0.000	0.000	0.000	0.000	0.000	0.000
171	A	172	VAL	0	0.006	-0.018	64.155	0.001	0.001	0.000	0.000	0.000	0.000
172	A	173	LYS	1	0.895	0.952	66.060	-0.026	-0.026	0.000	0.000	0.000	0.000
173	A	174	ASP	-1	-0.858	-0.940	69.100	0.025	0.025	0.000	0.000	0.000	0.000
174	A	175	GLY	0	-0.003	0.010	67.146	0.000	0.000	0.000	0.000	0.000	0.000
175	A	176	VAL	0	-0.075	-0.044	65.131	0.001	0.001	0.000	0.000	0.000	0.000
176	A	177	LEU	0	-0.019	0.010	59.141	0.000	0.000	0.000	0.000	0.000	0.000
177	A	178	CYS	0	-0.056	-0.026	63.720	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	179	ILE	0	0.027	0.007	61.436	0.001	0.001	0.000	0.000	0.000	0.000
179	A	180	LEU	0	0.002	0.017	65.450	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	181	SER	0	0.002	-0.023	67.701	0.000	0.000	0.000	0.000	0.000	0.000
181	A	182	GLN	0	0.017	-0.013	66.935	0.001	0.001	0.000	0.000	0.000	0.000
182	A	183	ASP	-1	-0.904	-0.950	70.184	0.023	0.023	0.000	0.000	0.000	0.000
183	A	184	PHE	0	-0.012	-0.007	71.815	0.000	0.000	0.000	0.000	0.000	0.000
184	A	185	LEU	0	0.029	0.018	66.591	0.000	0.000	0.000	0.000	0.000	0.000
185	A	186	PHE	0	-0.014	-0.018	71.082	0.000	0.000	0.000	0.000	0.000	0.000
186	A	187	LYS	1	0.914	0.966	73.263	-0.022	-0.022	0.000	0.000	0.000	0.000
187	A	188	ALA	0	0.057	0.025	72.762	0.000	0.000	0.000	0.000	0.000	0.000
188	A	189	LEU	0	-0.012	-0.001	70.939	0.000	0.000	0.000	0.000	0.000	0.000
189	A	190	HIS	0	0.024	0.021	73.663	0.000	0.000	0.000	0.000	0.000	0.000
190	A	191	VAL	0	0.020	0.006	77.242	0.000	0.000	0.000	0.000	0.000	0.000
191	A	192	LEU	0	0.040	0.041	71.997	0.000	0.000	0.000	0.000	0.000	0.000
192	A	193	LEU	0	-0.046	-0.027	73.356	0.000	0.000	0.000	0.000	0.000	0.000
193	A	194	MET	0	-0.042	-0.028	76.931	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	195	SER	0	0.024	0.009	78.549	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	196	ALA	0	0.004	0.001	76.101	0.000	0.000	0.000	0.000	0.000	0.000
196	A	197	MET	0	-0.061	-0.028	76.877	0.000	0.000	0.000	0.000	0.000	0.000
197	A	198	ALA	0	-0.038	-0.008	80.781	0.000	0.000	0.000	0.000	0.000	0.000
198	A	199	GLU	-1	-0.850	-0.927	80.498	0.020	0.020	0.000	0.000	0.000	0.000
199	A	200	SER	0	-0.094	-0.042	80.963	0.000	0.000	0.000	0.000	0.000	0.000
200	A	201	LEU	0	0.008	0.009	75.527	0.000	0.000	0.000	0.000	0.000	0.000
201	A	202	ASP	-1	-0.799	-0.891	72.799	0.027	0.027	0.000	0.000	0.000	0.000
202	A	203	LEU	0	-0.022	-0.028	72.736	0.001	0.001	0.000	0.000	0.000	0.000
203	A	204	GLN	0	-0.083	-0.057	69.147	0.001	0.001	0.000	0.000	0.000	0.000
204	A	205	HIS	0	-0.015	-0.021	67.349	0.002	0.002	0.000	0.000	0.000	0.000
205	A	206	LEU	0	0.011	0.028	69.647	0.000	0.000	0.000	0.000	0.000	0.000
206	A	207	ASN	0	0.017	-0.022	68.715	0.001	0.001	0.000	0.000	0.000	0.000
207	A	208	VAL	0	0.034	0.027	67.209	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	209	GLU	-1	-0.790	-0.859	70.215	0.027	0.027	0.000	0.000	0.000	0.000
209	A	210	ASP	-1	-0.811	-0.888	73.149	0.025	0.025	0.000	0.000	0.000	0.000
210	A	211	THR	0	-0.054	-0.055	72.418	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	212	HIS	0	-0.054	-0.038	73.568	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	213	HIS	0	0.023	0.016	75.439	0.000	0.000	0.000	0.000	0.000	0.000
213	A	214	ALA	0	-0.017	-0.012	77.997	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	215	VAL	0	-0.076	-0.041	76.335	0.000	0.000	0.000	0.000	0.000	0.000
215	A	216	GLY	0	-0.013	0.000	79.381	0.000	0.000	0.000	0.000	0.000	0.000
216	A	217	LYS	1	0.752	0.873	81.046	-0.020	-0.020	0.000	0.000	0.000	0.000
217	A	218	ASP	-1	-0.890	-0.937	83.554	0.019	0.019	0.000	0.000	0.000	0.000
218	A	219	ILE	0	-0.073	-0.030	83.378	0.000	0.000	0.000	0.000	0.000	0.000
219	A	220	GLU	-1	-0.872	-0.930	84.806	0.019	0.019	0.000	0.000	0.000	0.000
220	A	221	ASP	-1	-0.912	-0.976	80.766	0.022	0.022	0.000	0.000	0.000	0.000
221	A	222	GLU	-1	-1.010	-1.002	81.138	0.019	0.019	0.000	0.000	0.000	0.000
222	A	223	PHE	0	-0.025	-0.017	82.913	0.000	0.000	0.000	0.000	0.000	0.000
223	A	224	ASN	0	0.039	0.024	78.574	0.000	0.000	0.000	0.000	0.000	0.000
224	A	225	PRO	0	-0.018	-0.006	76.409	0.001	0.001	0.000	0.000	0.000	0.000
225	A	226	TYR	0	-0.031	-0.023	74.586	0.001	0.001	0.000	0.000	0.000	0.000
226	A	227	THR	0	0.027	-0.009	71.914	0.000	0.000	0.000	0.000	0.000	0.000
227	A	228	ARG	1	0.892	0.911	70.187	-0.026	-0.026	0.000	0.000	0.000	0.000
228	A	229	GLU	-1	-0.789	-0.877	67.237	0.029	0.029	0.000	0.000	0.000	0.000
229	A	230	ILE	0	-0.046	0.000	67.540	0.001	0.001	0.000	0.000	0.000	0.000
230	A	231	ILE	0	-0.006	0.000	69.476	0.000	0.000	0.000	0.000	0.000	0.000
231	A	232	GLU	-1	-0.808	-0.903	62.755	0.036	0.036	0.000	0.000	0.000	0.000
232	A	233	THR	0	-0.054	-0.018	64.694	0.001	0.001	0.000	0.000	0.000	0.000
233	A	234	VAL	0	-0.028	-0.020	65.711	0.000	0.000	0.000	0.000	0.000	0.000
234	A	235	LEU	0	0.007	0.007	66.837	0.000	0.000	0.000	0.000	0.000	0.000
235	A	236	ASN	0	-0.010	-0.013	61.576	0.001	0.001	0.000	0.000	0.000	0.000
236	A	237	LYS	1	0.786	0.926	62.327	-0.031	-0.031	0.000	0.000	0.000	0.000
237	A	238	PHE	0	-0.061	-0.054	64.364	0.000	0.000	0.000	0.000	0.000	0.000
238	A	239	ALA	0	-0.005	0.004	65.381	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	240	VAL	0	-0.046	-0.027	59.734	0.001	0.001	0.000	0.000	0.000	0.000
240	A	241	GLN	0	-0.026	-0.013	59.921	0.000	0.000	0.000	0.000	0.000	0.000
241	A	242	GLU	-1	-0.930	-0.954	56.923	0.045	0.045	0.000	0.000	0.000	0.000
242	A	243	GLN	0	0.018	-0.005	60.958	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	244	GLU	-1	-0.856	-0.903	61.499	0.036	0.036	0.000	0.000	0.000	0.000
244	A	245	ALA	0	-0.011	-0.019	62.782	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	246	GLU	-1	-0.978	-0.987	62.116	0.037	0.037	0.000	0.000	0.000	0.000
246	A	247	ASN	0	-0.017	-0.009	64.226	0.000	0.000	0.000	0.000	0.000	0.000
247	A	248	ASN	0	-0.044	-0.017	59.064	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	249	THR	0	-0.022	0.009	63.338	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	250	TRP	0	-0.050	-0.045	63.619	0.001	0.001	0.000	0.000	0.000	0.000
250	A	251	ARG	1	0.905	0.960	61.676	-0.035	-0.035	0.000	0.000	0.000	0.000
251	A	252	LEU	0	-0.013	-0.013	65.952	0.001	0.001	0.000	0.000	0.000	0.000
252	A	253	ARG	1	0.855	0.945	62.491	-0.033	-0.033	0.000	0.000	0.000	0.000
253	A	254	ILE	0	0.031	0.006	66.943	0.000	0.000	0.000	0.000	0.000	0.000
254	A	255	PRO	0	0.040	0.009	66.637	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	256	PHE	0	-0.034	-0.020	64.455	0.000	0.000	0.000	0.000	0.000	0.000
256	A	257	ILE	0	0.046	0.031	67.398	0.000	0.000	0.000	0.000	0.000	0.000
257	A	258	ALA	0	0.025	0.007	70.584	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	259	GLN	0	-0.035	-0.034	65.687	0.000	0.000	0.000	0.000	0.000	0.000
259	A	260	TRP	0	-0.026	0.000	66.321	0.000	0.000	0.000	0.000	0.000	0.000
260	A	261	TYR	0	0.001	-0.032	70.700	0.000	0.000	0.000	0.000	0.000	0.000
261	A	262	GLY	0	0.023	0.013	73.517	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	263	ILE	0	-0.021	-0.022	68.243	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	264	GLN	0	0.000	0.008	72.756	0.000	0.000	0.000	0.000	0.000	0.000
264	A	265	ALA	0	0.019	0.014	75.453	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	266	LEU	0	-0.026	-0.024	72.956	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	267	ARG	1	0.861	0.926	69.499	-0.024	-0.024	0.000	0.000	0.000	0.000
267	A	268	LYS	1	0.906	0.959	77.013	-0.019	-0.019	0.000	0.000	0.000	0.000
268	A	269	TYR	0	-0.015	-0.001	80.273	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	270	VAL	0	-0.024	0.001	77.967	0.000	0.000	0.000	0.000	0.000	0.000
270	A	271	SER	0	0.046	0.026	77.622	0.000	0.000	0.000	0.000	0.000	0.000
271	A	272	GLY	0	-0.013	-0.007	78.520	0.000	0.000	0.000	0.000	0.000	0.000
272	A	273	ILE	0	-0.029	-0.004	81.081	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	274	SER	0	-0.004	0.005	81.018	0.000	0.000	0.000	0.000	0.000	0.000
274	A	275	MET	0	-0.004	0.014	81.976	0.000	0.000	0.000	0.000	0.000	0.000
275	A	276	PRO	0	0.058	0.017	82.425	0.000	0.000	0.000	0.000	0.000	0.000
276	A	277	ILE	0	0.005	0.009	78.018	0.000	0.000	0.000	0.000	0.000	0.000
277	A	278	ASP	-1	-0.794	-0.886	81.434	0.017	0.017	0.000	0.000	0.000	0.000
278	A	279	GLU	-1	-0.841	-0.911	83.982	0.016	0.016	0.000	0.000	0.000	0.000
279	A	280	PHE	0	0.007	-0.010	76.972	0.000	0.000	0.000	0.000	0.000	0.000
280	A	281	LEU	0	-0.002	0.002	77.713	0.000	0.000	0.000	0.000	0.000	0.000
281	A	282	ILE	0	0.014	0.019	81.140	0.000	0.000	0.000	0.000	0.000	0.000
282	A	283	LYS	1	0.859	0.905	83.389	-0.016	-0.016	0.000	0.000	0.000	0.000
283	A	284	TRP	0	-0.003	0.009	73.819	0.000	0.000	0.000	0.000	0.000	0.000
284	A	285	LYS	1	0.888	0.932	79.168	-0.021	-0.021	0.000	0.000	0.000	0.000
285	A	286	SER	0	-0.074	-0.052	81.375	0.000	0.000	0.000	0.000	0.000	0.000
286	A	287	LEU	0	-0.057	-0.023	78.234	0.000	0.000	0.000	0.000	0.000	0.000
287	A	288	PHE	0	-0.018	0.001	75.047	0.000	0.000	0.000	0.000	0.000	0.000
288	A	289	PRO	0	0.029	0.032	78.475	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	290	PRO	0	0.015	-0.005	81.422	0.000	0.000	0.000	0.000	0.000	0.000
290	A	291	PHE	0	0.003	-0.017	83.036	0.000	0.000	0.000	0.000	0.000	0.000
291	A	292	PHE	0	0.030	0.027	73.464	0.000	0.000	0.000	0.000	0.000	0.000
292	A	293	PRO	0	0.004	0.007	76.049	0.000	0.000	0.000	0.000	0.000	0.000
293	A	294	CYS	0	-0.054	-0.040	74.059	0.001	0.001	0.000	0.000	0.000	0.000
294	A	295	ASP	-1	-0.899	-0.917	76.188	0.021	0.021	0.000	0.000	0.000	0.000
295	A	296	ILE	0	-0.035	-0.029	75.098	0.001	0.001	0.000	0.000	0.000	0.000
296	A	297	ASP	-1	-0.812	-0.930	73.101	0.022	0.022	0.000	0.000	0.000	0.000
297	A	298	ILE	0	-0.011	-0.010	73.696	0.000	0.000	0.000	0.000	0.000	0.000
298	A	299	ASP	-1	-0.802	-0.907	69.812	0.023	0.023	0.000	0.000	0.000	0.000
299	A	300	MET	0	-0.046	-0.002	69.030	0.001	0.001	0.000	0.000	0.000	0.000
300	A	301	LEU	0	0.002	0.019	68.897	0.001	0.001	0.000	0.000	0.000	0.000
301	A	302	ARG	1	0.782	0.884	66.333	-0.025	-0.025	0.000	0.000	0.000	0.000
302	A	303	GLY	0	-0.016	-0.008	65.505	0.001	0.001	0.000	0.000	0.000	0.000
303	A	304	TYR	0	-0.019	-0.005	65.067	0.000	0.000	0.000	0.000	0.000	0.000
304	A	305	HIS	0	-0.025	-0.025	69.449	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	306	PHE	0	-0.006	-0.004	71.008	0.001	0.001	0.000	0.000	0.000	0.000
306	A	307	LYS	1	0.833	0.894	72.546	-0.022	-0.022	0.000	0.000	0.000	0.000
307	A	308	PRO	0	-0.032	-0.013	76.354	0.000	0.000	0.000	0.000	0.000	0.000
308	A	309	THR	0	-0.033	-0.023	78.825	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	310	ASP	-1	-0.904	-0.944	78.400	0.017	0.017	0.000	0.000	0.000	0.000
310	A	311	LYS	1	0.859	0.916	79.220	-0.016	-0.016	0.000	0.000	0.000	0.000
311	A	312	THR	0	-0.033	-0.014	80.560	0.000	0.000	0.000	0.000	0.000	0.000
312	A	313	VAL	0	0.000	0.001	76.143	0.001	0.001	0.000	0.000	0.000	0.000
313	A	314	GLN	0	-0.011	-0.022	76.811	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	315	TYR	0	0.020	0.019	71.538	0.001	0.001	0.000	0.000	0.000	0.000
315	A	316	ILE	0	-0.017	-0.019	69.506	0.000	0.000	0.000	0.000	0.000	0.000
316	A	317	ALA	0	0.037	0.029	69.428	0.001	0.001	0.000	0.000	0.000	0.000
317	A	318	LYS	1	0.863	0.934	61.083	-0.030	-0.030	0.000	0.000	0.000	0.000
318	A	319	SER	0	-0.001	-0.004	64.651	0.000	0.000	0.000	0.000	0.000	0.000
319	A	320	THR	0	-0.040	-0.026	65.641	0.000	0.000	0.000	0.000	0.000	0.000
320	A	321	LEU	0	-0.019	0.001	65.699	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	322	PRO	0	0.000	-0.003	65.396	0.001	0.001	0.000	0.000	0.000	0.000
322	A	323	MET	0	0.065	0.031	60.167	0.001	0.001	0.000	0.000	0.000	0.000
323	A	324	ASP	-1	-0.781	-0.877	60.066	0.023	0.023	0.000	0.000	0.000	0.000
324	A	325	PRO	0	0.016	0.003	58.197	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	326	LYS	1	0.919	0.961	61.438	-0.019	-0.019	0.000	0.000	0.000	0.000
326	A	327	GLU	-1	-0.813	-0.904	63.822	0.018	0.018	0.000	0.000	0.000	0.000
327	A	328	ARG	1	0.795	0.888	61.766	-0.027	-0.027	0.000	0.000	0.000	0.000
328	A	329	PHE	0	0.034	-0.006	61.231	0.000	0.000	0.000	0.000	0.000	0.000
329	A	330	LYS	1	0.791	0.887	66.544	-0.018	-0.018	0.000	0.000	0.000	0.000
330	A	331	VAL	0	-0.012	-0.012	69.200	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	332	LEU	0	0.027	0.018	66.191	0.000	0.000	0.000	0.000	0.000	0.000
332	A	333	PHE	0	-0.009	-0.017	67.166	0.000	0.000	0.000	0.000	0.000	0.000
333	A	334	ARG	1	0.883	0.953	72.210	-0.016	-0.016	0.000	0.000	0.000	0.000
334	A	335	LEU	0	-0.004	0.008	72.267	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	336	GLN	0	0.086	0.040	73.313	0.000	0.000	0.000	0.000	0.000	0.000
336	A	337	SER	0	0.017	0.011	73.660	0.000	0.000	0.000	0.000	0.000	0.000
337	A	338	GLN	0	-0.074	-0.045	72.912	0.000	0.000	0.000	0.000	0.000	0.000
338	A	339	TRP	0	0.056	0.034	69.459	0.000	0.000	0.000	0.000	0.000	0.000
339	A	340	ASP	-1	-0.750	-0.863	69.249	0.023	0.023	0.000	0.000	0.000	0.000
340	A	341	LEU	0	-0.076	-0.040	62.477	0.000	0.000	0.000	0.000	0.000	0.000
341	A	342	GLU	-1	-0.766	-0.889	62.297	0.029	0.029	0.000	0.000	0.000	0.000
342	A	343	ASP	-1	-0.825	-0.875	65.197	0.023	0.023	0.000	0.000	0.000	0.000
343	A	344	ILE	0	-0.025	-0.014	64.695	0.000	0.000	0.000	0.000	0.000	0.000
344	A	345	LYS	1	0.788	0.886	58.913	-0.030	-0.030	0.000	0.000	0.000	0.000
345	A	346	PRO	0	0.089	0.054	61.152	0.001	0.001	0.000	0.000	0.000	0.000
346	A	347	LEU	0	-0.031	-0.012	62.232	0.000	0.000	0.000	0.000	0.000	0.000
347	A	348	ILE	0	-0.040	-0.034	59.919	0.000	0.000	0.000	0.000	0.000	0.000
348	A	349	GLU	-1	-0.881	-0.954	56.771	0.033	0.033	0.000	0.000	0.000	0.000
349	A	350	GLU	-1	-0.810	-0.876	55.862	0.030	0.030	0.000	0.000	0.000	0.000
350	A	351	LEU	0	0.008	0.008	55.495	0.001	0.001	0.000	0.000	0.000	0.000
351	A	352	ASN	0	-0.035	-0.014	52.747	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	353	SER	0	0.031	0.003	51.365	0.001	0.001	0.000	0.000	0.000	0.000
353	A	354	ARG	1	0.860	0.906	47.915	-0.035	-0.035	0.000	0.000	0.000	0.000
354	A	355	GLY	0	0.056	0.050	48.101	0.001	0.001	0.000	0.000	0.000	0.000
355	A	356	MET	0	-0.019	0.017	48.999	0.000	0.000	0.000	0.000	0.000	0.000
356	A	357	LYS	1	1.026	1.011	48.957	-0.040	-0.040	0.000	0.000	0.000	0.000
357	A	358	ILE	0	0.079	0.049	52.784	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	359	ASP	-1	-0.779	-0.903	55.863	0.028	0.028	0.000	0.000	0.000	0.000
359	A	360	SER	0	-0.036	-0.027	54.701	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	361	PHE	0	0.011	0.007	54.959	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	362	ILE	0	0.039	0.017	57.122	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	363	MET	0	-0.093	-0.047	59.785	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	364	LYS	1	0.897	0.964	55.021	-0.028	-0.028	0.000	0.000	0.000	0.000
364	A	365	TYR	0	-0.004	-0.009	57.883	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	366	ALA	0	-0.016	0.005	62.929	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	367	ARG	1	0.904	0.946	64.598	-0.017	-0.017	0.000	0.000	0.000	0.000
367	A	368	ARG	1	0.980	1.000	61.402	-0.024	-0.024	0.000	0.000	0.000	0.000
368	A	369	LYS	1	0.928	0.976	67.536	-0.017	-0.017	0.000	0.000	0.000	0.000
369	A	370	ARG	1	0.970	0.969	67.899	-0.019	-0.019	0.000	0.000	0.000	0.000
370	A	371	LEU	0	0.036	0.029	72.795	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	372	GLY	0	0.064	0.040	76.164	0.000	0.000	0.000	0.000	0.000	0.000
372	A	373	LYS	1	0.928	0.953	74.325	-0.018	-0.018	0.000	0.000	0.000	0.000
373	A	374	LYS	1	0.917	0.947	70.121	-0.022	-0.022	0.000	0.000	0.000	0.000
374	A	375	THR	0	-0.040	-0.023	67.688	0.000	0.000	0.000	0.000	0.000	0.000
375	A	376	VAL	0	0.012	0.009	69.817	0.000	0.000	0.000	0.000	0.000	0.000
376	A	377	VAL	0	0.000	-0.011	65.811	0.000	0.000	0.000	0.000	0.000	0.000
377	A	378	THR	0	-0.023	-0.019	68.833	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	379	SER	0	0.082	0.047	68.726	0.001	0.001	0.000	0.000	0.000	0.000
379	A	380	ARG	1	0.847	0.937	62.758	-0.021	-0.021	0.000	0.000	0.000	0.000

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