FMO DATABASE

FMODB ID: 52R5Z

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:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
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
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5653646.039024
FMO2-HF: Nuclear repulsion	5499692.87629
FMO2-HF: Total energy	-153953.162733
FMO2-MP2: Total energy	-154402.138228

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.
-29.751	-26.429	24.763	-13.565	-14.52	-0.022

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 : -0.006 / q_NPA : 0.019

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	0.005	0.010	3.774	-0.448	2.221	-0.025	-1.301	-1.344	0.004
4	A	5	LEU	0	-0.022	-0.019	5.693	-0.571	-0.519	-0.001	-0.005	-0.046	0.000
5	A	6	HIS	0	-0.018	-0.001	8.581	-0.040	-0.040	0.000	0.000	0.000	0.000
6	A	7	SER	0	-0.005	-0.019	12.169	-0.008	-0.008	0.000	0.000	0.000	0.000
7	A	8	ALA	0	-0.002	0.024	15.489	-0.009	-0.009	0.000	0.000	0.000	0.000
8	A	9	PRO	0	-0.012	-0.012	18.971	0.005	0.005	0.000	0.000	0.000	0.000
9	A	10	GLU	-1	-0.932	-0.965	21.869	-0.009	-0.009	0.000	0.000	0.000	0.000
10	A	11	TYR	0	-0.076	-0.041	17.672	0.000	0.000	0.000	0.000	0.000	0.000
11	A	12	ASP	-1	-0.777	-0.888	23.030	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	13	PRO	0	-0.017	-0.006	25.245	0.003	0.003	0.000	0.000	0.000	0.000
13	A	14	SER	0	-0.085	-0.054	27.412	0.002	0.002	0.000	0.000	0.000	0.000
14	A	15	TYR	0	0.003	0.012	23.895	0.000	0.000	0.000	0.000	0.000	0.000
15	A	16	LYS	1	0.868	0.923	25.783	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	17	LEU	0	0.025	0.016	21.500	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	18	ILE	0	0.013	-0.004	25.681	0.000	0.000	0.000	0.000	0.000	0.000
18	A	19	GLN	0	0.010	0.005	27.223	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	20	LEU	0	0.021	0.016	26.738	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	21	THR	0	0.000	-0.004	28.640	0.003	0.003	0.000	0.000	0.000	0.000
21	A	22	PRO	0	0.035	-0.005	30.753	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	23	GLU	-1	-0.846	-0.925	31.754	0.022	0.022	0.000	0.000	0.000	0.000
23	A	24	LEU	0	-0.023	-0.008	32.363	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	25	LEU	0	-0.065	-0.032	26.338	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	26	ASP	-1	-0.924	-0.965	30.291	0.020	0.020	0.000	0.000	0.000	0.000
26	A	27	ILE	0	0.011	0.014	32.558	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	28	ILE	0	-0.070	-0.038	28.500	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	29	GLN	0	-0.094	-0.061	26.204	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	30	ASP	-1	-0.794	-0.860	30.972	0.011	0.011	0.000	0.000	0.000	0.000
30	A	31	PRO	0	-0.014	-0.004	33.317	0.000	0.000	0.000	0.000	0.000	0.000
31	A	32	VAL	0	0.051	0.015	30.426	0.000	0.000	0.000	0.000	0.000	0.000
32	A	33	GLN	0	-0.102	-0.054	33.556	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	34	ASN	0	0.020	0.011	35.437	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	35	HIS	0	-0.067	-0.020	36.585	0.001	0.001	0.000	0.000	0.000	0.000
35	A	36	GLN	0	-0.022	-0.030	37.480	0.001	0.001	0.000	0.000	0.000	0.000
36	A	37	LEU	0	-0.023	-0.003	33.892	0.001	0.001	0.000	0.000	0.000	0.000
37	A	38	ARG	1	0.939	0.971	37.590	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	39	PHE	0	0.020	0.011	33.172	0.001	0.001	0.000	0.000	0.000	0.000
39	A	40	LYS	1	0.873	0.942	39.191	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	41	SER	0	-0.002	-0.027	42.476	0.001	0.001	0.000	0.000	0.000	0.000
41	A	42	LEU	0	-0.001	0.022	44.550	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	43	ASP	-1	-0.833	-0.909	46.613	0.005	0.005	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.943	0.947	43.239	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	45	ASP	-1	-0.935	-0.959	43.004	0.005	0.005	0.000	0.000	0.000	0.000
45	A	46	LYS	1	0.871	0.945	44.812	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	47	SER	0	-0.058	-0.029	45.358	0.001	0.001	0.000	0.000	0.000	0.000
47	A	48	GLU	-1	-0.944	-0.974	42.476	0.013	0.013	0.000	0.000	0.000	0.000
48	A	49	VAL	0	0.016	0.026	38.055	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	50	VAL	0	-0.036	-0.022	39.974	0.001	0.001	0.000	0.000	0.000	0.000
50	A	51	LEU	0	-0.005	-0.009	34.458	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	52	CYS	0	-0.048	-0.009	38.737	0.001	0.001	0.000	0.000	0.000	0.000
52	A	53	SER	0	0.109	0.059	39.209	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	54	HIS	0	0.002	-0.024	40.811	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	55	ASP	-1	-0.946	-0.994	43.280	0.014	0.014	0.000	0.000	0.000	0.000
55	A	56	LYS	1	0.945	1.001	40.218	-0.020	-0.020	0.000	0.000	0.000	0.000
56	A	57	THR	0	0.000	-0.021	41.721	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	58	TRP	0	0.002	-0.005	37.141	0.001	0.001	0.000	0.000	0.000	0.000
58	A	59	VAL	0	-0.014	-0.005	39.163	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	60	LEU	0	0.034	0.017	33.742	0.002	0.002	0.000	0.000	0.000	0.000
60	A	61	LYS	1	0.884	0.937	35.008	-0.019	-0.019	0.000	0.000	0.000	0.000
61	A	62	GLN	0	0.018	0.030	32.329	0.001	0.001	0.000	0.000	0.000	0.000
62	A	63	ARG	1	0.800	0.885	30.404	-0.035	-0.035	0.000	0.000	0.000	0.000
63	A	64	LYS	1	0.974	0.970	29.191	-0.016	-0.016	0.000	0.000	0.000	0.000
64	A	65	HIS	0	-0.011	-0.003	22.694	0.002	0.002	0.000	0.000	0.000	0.000
65	A	66	SER	0	0.033	0.004	25.313	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	67	ASN	0	-0.035	0.005	20.273	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	68	THR	0	0.018	0.002	17.331	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	69	VAL	0	-0.005	0.000	17.886	0.010	0.010	0.000	0.000	0.000	0.000
69	A	70	LEU	0	-0.007	-0.001	14.084	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	71	LEU	0	-0.014	0.003	15.871	0.007	0.007	0.000	0.000	0.000	0.000
71	A	72	MET	0	-0.007	-0.018	11.019	0.003	0.003	0.000	0.000	0.000	0.000
72	A	73	ARG	1	0.930	0.977	14.556	0.050	0.050	0.000	0.000	0.000	0.000
73	A	74	GLU	-1	-0.856	-0.930	11.364	-0.279	-0.279	0.000	0.000	0.000	0.000
74	A	75	PHE	0	-0.102	-0.059	12.195	0.027	0.027	0.000	0.000	0.000	0.000
75	A	76	VAL	0	0.044	0.022	13.138	-0.033	-0.033	0.000	0.000	0.000	0.000
76	A	77	PRO	0	-0.043	-0.017	11.837	0.026	0.026	0.000	0.000	0.000	0.000
77	A	78	GLU	-1	-0.923	-0.958	14.988	-0.091	-0.091	0.000	0.000	0.000	0.000
78	A	79	GLN	0	-0.044	-0.020	16.810	-0.011	-0.011	0.000	0.000	0.000	0.000
79	A	80	PRO	0	-0.002	-0.006	13.316	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	81	ILE	0	0.015	0.010	9.421	0.014	0.014	0.000	0.000	0.000	0.000
81	A	82	THR	0	-0.074	-0.031	9.843	-0.050	-0.050	0.000	0.000	0.000	0.000
82	A	83	PHE	0	-0.031	-0.022	5.366	0.073	0.073	0.000	0.000	0.000	0.000
83	A	84	ASP	-1	-0.904	-0.941	10.190	-0.408	-0.408	0.000	0.000	0.000	0.000
84	A	85	GLU	-1	-0.879	-0.939	6.159	-1.106	-1.106	0.000	0.000	0.000	0.000
85	A	86	THR	0	-0.034	-0.024	8.952	0.118	0.118	0.000	0.000	0.000	0.000
86	A	87	LEU	0	-0.081	-0.038	8.523	0.151	0.151	0.000	0.000	0.000	0.000
87	A	88	LEU	0	-0.010	-0.020	8.919	-0.168	-0.168	0.000	0.000	0.000	0.000
88	A	89	PHE	0	-0.043	-0.026	7.884	-0.186	-0.186	0.000	0.000	0.000	0.000
89	A	90	GLY	0	0.013	0.011	7.598	-0.029	-0.029	0.000	0.000	0.000	0.000
90	A	91	LEU	0	0.024	0.016	2.137	-1.349	-1.346	3.433	-1.372	-2.064	0.000
91	A	92	SER	0	-0.023	-0.014	1.936	-8.036	-13.292	13.465	-4.947	-3.262	0.010
92	A	93	LYS	1	0.957	0.958	2.249	-10.246	-7.703	1.945	-2.228	-2.260	-0.023
93	A	94	PRO	0	0.043	0.030	2.099	-6.779	-4.907	4.979	-3.278	-3.573	-0.017
94	A	95	TYR	0	-0.050	-0.026	2.170	-0.872	0.378	0.968	-0.413	-1.805	0.004
95	A	96	MET	0	-0.026	-0.003	4.909	0.374	0.563	-0.001	-0.021	-0.166	0.000
96	A	97	ASP	-1	-0.784	-0.890	6.392	0.202	0.202	0.000	0.000	0.000	0.000
97	A	98	VAL	0	0.020	0.004	8.696	-0.066	-0.066	0.000	0.000	0.000	0.000
98	A	99	VAL	0	0.001	-0.006	10.908	0.067	0.067	0.000	0.000	0.000	0.000
99	A	100	GLY	0	-0.003	-0.011	13.801	-0.010	-0.010	0.000	0.000	0.000	0.000
100	A	101	PHE	0	-0.036	-0.016	15.626	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	102	ALA	0	0.028	0.008	18.984	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	103	LYS	1	0.955	0.986	19.235	-0.023	-0.023	0.000	0.000	0.000	0.000
103	A	104	THR	0	-0.031	-0.005	21.021	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	105	GLU	-1	-0.905	-0.965	22.785	0.027	0.027	0.000	0.000	0.000	0.000
105	A	106	SER	0	-0.020	-0.025	25.419	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	107	GLU	-1	-0.976	-0.955	24.318	0.049	0.049	0.000	0.000	0.000	0.000
107	A	108	PHE	0	-0.020	-0.029	27.860	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	109	GLU	-1	-0.823	-0.899	30.120	0.036	0.036	0.000	0.000	0.000	0.000
109	A	110	THR	0	0.008	-0.005	32.012	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	111	ARG	1	0.924	0.965	34.220	-0.022	-0.022	0.000	0.000	0.000	0.000
111	A	112	GLU	-1	-0.872	-0.927	37.158	0.023	0.023	0.000	0.000	0.000	0.000
112	A	113	THR	0	-0.071	-0.039	39.904	0.001	0.001	0.000	0.000	0.000	0.000
113	A	114	HIS	0	-0.027	-0.008	43.189	0.000	0.000	0.000	0.000	0.000	0.000
114	A	115	GLY	0	0.047	0.027	46.758	0.000	0.000	0.000	0.000	0.000	0.000
115	A	116	GLU	-1	-0.958	-1.003	47.508	0.012	0.012	0.000	0.000	0.000	0.000
116	A	117	LEU	0	0.000	-0.004	50.510	0.000	0.000	0.000	0.000	0.000	0.000
117	A	118	ASN	0	-0.044	-0.018	52.207	0.000	0.000	0.000	0.000	0.000	0.000
118	A	119	LEU	0	-0.012	-0.017	54.039	0.000	0.000	0.000	0.000	0.000	0.000
119	A	120	ASN	0	-0.023	-0.009	57.068	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	121	SER	0	-0.042	-0.018	59.008	0.000	0.000	0.000	0.000	0.000	0.000
121	A	122	VAL	0	0.011	0.015	59.762	0.000	0.000	0.000	0.000	0.000	0.000
122	A	123	PRO	0	-0.025	0.006	62.713	0.000	0.000	0.000	0.000	0.000	0.000
123	A	124	ILE	0	0.000	-0.009	65.714	0.000	0.000	0.000	0.000	0.000	0.000
124	A	125	TYR	0	-0.026	0.005	68.098	0.000	0.000	0.000	0.000	0.000	0.000
125	A	126	ASN	0	-0.004	-0.010	70.681	0.000	0.000	0.000	0.000	0.000	0.000
126	A	127	GLY	0	0.025	-0.026	73.767	0.000	0.000	0.000	0.000	0.000	0.000
127	A	128	GLU	-1	-0.904	-0.920	74.997	0.003	0.003	0.000	0.000	0.000	0.000
128	A	129	LEU	0	-0.060	-0.033	76.590	0.000	0.000	0.000	0.000	0.000	0.000
129	A	130	ASP	-1	-0.834	-0.931	78.069	0.003	0.003	0.000	0.000	0.000	0.000
130	A	131	PHE	0	0.006	0.002	69.203	0.000	0.000	0.000	0.000	0.000	0.000
131	A	132	SER	0	-0.007	-0.011	73.482	0.000	0.000	0.000	0.000	0.000	0.000
132	A	133	ASP	-1	-0.832	-0.917	74.066	0.003	0.003	0.000	0.000	0.000	0.000
133	A	134	LYS	1	0.967	0.985	69.738	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	135	ILE	0	-0.027	0.003	68.877	0.000	0.000	0.000	0.000	0.000	0.000
135	A	136	MET	0	0.044	0.019	69.568	0.000	0.000	0.000	0.000	0.000	0.000
136	A	137	LYS	1	0.791	0.921	71.927	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	138	ARG	1	0.836	0.920	64.212	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	139	SER	0	0.000	-0.009	63.707	0.000	0.000	0.000	0.000	0.000	0.000
139	A	140	SER	0	-0.026	0.000	61.671	0.000	0.000	0.000	0.000	0.000	0.000
140	A	141	THR	0	0.058	0.022	64.064	0.000	0.000	0.000	0.000	0.000	0.000
141	A	142	LYS	1	0.872	0.931	57.256	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	143	VAL	0	0.000	-0.004	62.877	0.000	0.000	0.000	0.000	0.000	0.000
143	A	144	ILE	0	0.000	0.014	57.229	0.000	0.000	0.000	0.000	0.000	0.000
144	A	145	GLY	0	0.028	0.012	60.418	0.000	0.000	0.000	0.000	0.000	0.000
145	A	146	THR	0	0.043	0.018	57.421	0.000	0.000	0.000	0.000	0.000	0.000
146	A	147	LEU	0	0.055	0.028	55.707	0.000	0.000	0.000	0.000	0.000	0.000
147	A	148	GLU	-1	-0.859	-0.944	53.383	0.004	0.004	0.000	0.000	0.000	0.000
148	A	149	GLU	-1	-0.852	-0.927	52.808	0.003	0.003	0.000	0.000	0.000	0.000
149	A	150	LEU	0	-0.030	-0.018	53.654	0.000	0.000	0.000	0.000	0.000	0.000
150	A	151	LEU	0	-0.038	-0.018	50.583	0.000	0.000	0.000	0.000	0.000	0.000
151	A	152	GLU	-1	-0.943	-0.967	47.370	0.005	0.005	0.000	0.000	0.000	0.000
152	A	153	ASN	0	-0.030	-0.010	48.745	0.000	0.000	0.000	0.000	0.000	0.000
153	A	154	SER	0	0.005	-0.017	49.706	0.000	0.000	0.000	0.000	0.000	0.000
154	A	155	PRO	0	-0.039	0.000	46.240	0.000	0.000	0.000	0.000	0.000	0.000
155	A	156	CYS	0	-0.029	-0.017	46.182	0.001	0.001	0.000	0.000	0.000	0.000
156	A	157	SER	0	-0.001	-0.026	44.443	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	158	ALA	0	0.024	0.010	46.225	0.000	0.000	0.000	0.000	0.000	0.000
158	A	159	LEU	0	0.044	0.014	47.758	0.000	0.000	0.000	0.000	0.000	0.000
159	A	160	GLU	-1	-0.782	-0.832	45.761	0.014	0.014	0.000	0.000	0.000	0.000
160	A	161	GLY	0	0.016	-0.003	49.811	0.000	0.000	0.000	0.000	0.000	0.000
161	A	162	ILE	0	0.003	0.000	51.998	0.000	0.000	0.000	0.000	0.000	0.000
162	A	163	SER	0	-0.002	0.014	52.814	0.000	0.000	0.000	0.000	0.000	0.000
163	A	164	LYS	1	0.905	0.947	51.978	-0.011	-0.011	0.000	0.000	0.000	0.000
164	A	165	TRP	0	0.009	0.017	55.667	0.000	0.000	0.000	0.000	0.000	0.000
165	A	166	HIS	0	0.092	0.040	57.921	0.000	0.000	0.000	0.000	0.000	0.000
166	A	167	LYS	1	0.896	0.964	57.554	-0.010	-0.010	0.000	0.000	0.000	0.000
167	A	168	ILE	0	-0.055	-0.034	58.669	0.000	0.000	0.000	0.000	0.000	0.000
168	A	169	GLY	0	0.013	0.028	61.425	0.000	0.000	0.000	0.000	0.000	0.000
169	A	170	GLY	0	0.033	0.001	61.646	0.000	0.000	0.000	0.000	0.000	0.000
170	A	171	SER	0	0.005	0.018	62.674	0.000	0.000	0.000	0.000	0.000	0.000
171	A	172	VAL	0	0.017	0.008	64.202	0.000	0.000	0.000	0.000	0.000	0.000
172	A	173	LYS	1	0.943	0.974	66.054	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	174	ASP	-1	-0.889	-0.941	69.098	0.003	0.003	0.000	0.000	0.000	0.000
174	A	175	GLY	0	-0.003	0.001	66.530	0.000	0.000	0.000	0.000	0.000	0.000
175	A	176	VAL	0	-0.068	-0.043	65.145	0.000	0.000	0.000	0.000	0.000	0.000
176	A	177	LEU	0	-0.026	0.002	58.981	0.000	0.000	0.000	0.000	0.000	0.000
177	A	178	CYS	0	-0.039	-0.027	63.578	0.000	0.000	0.000	0.000	0.000	0.000
178	A	179	ILE	0	0.024	0.011	61.061	0.000	0.000	0.000	0.000	0.000	0.000
179	A	180	LEU	0	0.032	0.034	65.155	0.000	0.000	0.000	0.000	0.000	0.000
180	A	181	SER	0	-0.021	-0.020	67.448	0.000	0.000	0.000	0.000	0.000	0.000
181	A	182	GLN	0	0.002	-0.020	66.845	0.000	0.000	0.000	0.000	0.000	0.000
182	A	183	ASP	-1	-0.901	-0.948	70.187	0.006	0.006	0.000	0.000	0.000	0.000
183	A	184	PHE	0	0.007	0.008	71.703	0.000	0.000	0.000	0.000	0.000	0.000
184	A	185	LEU	0	0.026	0.031	66.851	0.000	0.000	0.000	0.000	0.000	0.000
185	A	186	PHE	0	-0.016	-0.020	70.931	0.000	0.000	0.000	0.000	0.000	0.000
186	A	187	LYS	1	0.957	0.972	72.998	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	188	ALA	0	0.036	0.009	72.392	0.000	0.000	0.000	0.000	0.000	0.000
188	A	189	LEU	0	-0.026	-0.003	70.762	0.000	0.000	0.000	0.000	0.000	0.000
189	A	190	HIS	0	0.027	0.032	73.397	0.000	0.000	0.000	0.000	0.000	0.000
190	A	191	VAL	0	0.027	0.012	76.957	0.000	0.000	0.000	0.000	0.000	0.000
191	A	192	LEU	0	0.044	0.037	71.703	0.000	0.000	0.000	0.000	0.000	0.000
192	A	193	LEU	0	-0.050	-0.038	73.351	0.000	0.000	0.000	0.000	0.000	0.000
193	A	194	MET	0	-0.077	-0.044	76.640	0.000	0.000	0.000	0.000	0.000	0.000
194	A	195	SER	0	0.035	0.013	78.646	0.000	0.000	0.000	0.000	0.000	0.000
195	A	196	ALA	0	0.017	0.013	76.063	0.000	0.000	0.000	0.000	0.000	0.000
196	A	197	MET	0	-0.063	-0.030	77.515	0.000	0.000	0.000	0.000	0.000	0.000
197	A	198	ALA	0	-0.040	0.000	80.608	0.000	0.000	0.000	0.000	0.000	0.000
198	A	199	GLU	-1	-0.861	-0.944	80.494	0.004	0.004	0.000	0.000	0.000	0.000
199	A	200	SER	0	-0.099	-0.044	80.982	0.000	0.000	0.000	0.000	0.000	0.000
200	A	201	LEU	0	0.003	0.006	75.758	0.000	0.000	0.000	0.000	0.000	0.000
201	A	202	ASP	-1	-0.778	-0.891	72.940	0.007	0.007	0.000	0.000	0.000	0.000
202	A	203	LEU	0	-0.034	-0.035	72.754	0.000	0.000	0.000	0.000	0.000	0.000
203	A	204	GLN	0	-0.110	-0.069	68.990	0.001	0.001	0.000	0.000	0.000	0.000
204	A	205	HIS	0	-0.030	-0.007	67.387	0.000	0.000	0.000	0.000	0.000	0.000
205	A	206	LEU	0	-0.006	0.019	69.395	0.000	0.000	0.000	0.000	0.000	0.000
206	A	207	ASN	0	0.042	0.002	68.498	0.000	0.000	0.000	0.000	0.000	0.000
207	A	208	VAL	0	0.049	0.022	67.206	0.000	0.000	0.000	0.000	0.000	0.000
208	A	209	GLU	-1	-0.853	-0.926	70.086	0.003	0.003	0.000	0.000	0.000	0.000
209	A	210	ASP	-1	-0.827	-0.912	72.854	0.004	0.004	0.000	0.000	0.000	0.000
210	A	211	THR	0	-0.059	-0.048	72.383	0.000	0.000	0.000	0.000	0.000	0.000
211	A	212	HIS	0	-0.045	-0.031	73.446	0.000	0.000	0.000	0.000	0.000	0.000
212	A	213	HIS	0	0.005	0.006	75.256	0.000	0.000	0.000	0.000	0.000	0.000
213	A	214	ALA	0	-0.026	-0.020	77.945	0.000	0.000	0.000	0.000	0.000	0.000
214	A	215	VAL	0	-0.072	-0.035	76.202	0.000	0.000	0.000	0.000	0.000	0.000
215	A	216	GLY	0	-0.013	-0.020	79.394	0.000	0.000	0.000	0.000	0.000	0.000
216	A	217	LYS	1	0.831	0.955	81.027	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	218	ASP	-1	-0.935	-0.958	83.376	0.003	0.003	0.000	0.000	0.000	0.000
218	A	219	ILE	0	-0.094	-0.044	83.107	0.000	0.000	0.000	0.000	0.000	0.000
219	A	220	GLU	-1	-0.886	-0.937	84.548	0.003	0.003	0.000	0.000	0.000	0.000
220	A	221	ASP	-1	-0.875	-0.963	80.971	0.003	0.003	0.000	0.000	0.000	0.000
221	A	222	GLU	-1	-1.019	-0.997	81.261	0.002	0.002	0.000	0.000	0.000	0.000
222	A	223	PHE	0	-0.021	-0.009	82.519	0.000	0.000	0.000	0.000	0.000	0.000
223	A	224	ASN	0	0.056	0.025	78.794	0.000	0.000	0.000	0.000	0.000	0.000
224	A	225	PRO	0	-0.051	-0.021	76.159	0.000	0.000	0.000	0.000	0.000	0.000
225	A	226	TYR	0	-0.027	-0.025	74.553	0.000	0.000	0.000	0.000	0.000	0.000
226	A	227	THR	0	0.037	0.009	71.250	0.000	0.000	0.000	0.000	0.000	0.000
227	A	228	ARG	1	0.981	0.980	70.186	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	229	GLU	-1	-0.862	-0.930	67.057	0.004	0.004	0.000	0.000	0.000	0.000
229	A	230	ILE	0	-0.080	-0.019	67.617	0.000	0.000	0.000	0.000	0.000	0.000
230	A	231	ILE	0	-0.004	-0.013	69.358	0.000	0.000	0.000	0.000	0.000	0.000
231	A	232	GLU	-1	-0.901	-0.958	63.130	0.005	0.005	0.000	0.000	0.000	0.000
232	A	233	THR	0	-0.060	-0.051	64.752	0.000	0.000	0.000	0.000	0.000	0.000
233	A	234	VAL	0	-0.027	-0.024	65.449	0.000	0.000	0.000	0.000	0.000	0.000
234	A	235	LEU	0	-0.002	0.006	66.398	0.000	0.000	0.000	0.000	0.000	0.000
235	A	236	ASN	0	0.037	0.015	61.492	0.001	0.001	0.000	0.000	0.000	0.000
236	A	237	LYS	1	0.774	0.913	61.980	-0.008	-0.008	0.000	0.000	0.000	0.000
237	A	238	PHE	0	-0.080	-0.071	63.978	0.001	0.001	0.000	0.000	0.000	0.000
238	A	239	ALA	0	-0.019	-0.008	65.031	0.000	0.000	0.000	0.000	0.000	0.000
239	A	240	VAL	0	-0.074	-0.057	59.721	0.000	0.000	0.000	0.000	0.000	0.000
240	A	241	GLN	0	0.009	-0.005	59.974	0.000	0.000	0.000	0.000	0.000	0.000
241	A	242	GLU	-1	-0.950	-0.953	56.894	0.009	0.009	0.000	0.000	0.000	0.000
242	A	243	GLN	0	-0.032	-0.029	60.878	0.000	0.000	0.000	0.000	0.000	0.000
243	A	244	GLU	-1	-0.844	-0.897	61.184	0.009	0.009	0.000	0.000	0.000	0.000
244	A	245	ALA	0	-0.012	-0.018	62.460	0.000	0.000	0.000	0.000	0.000	0.000
245	A	246	GLU	-1	-0.935	-0.955	61.521	0.006	0.006	0.000	0.000	0.000	0.000
246	A	247	ASN	0	-0.083	-0.042	63.201	0.000	0.000	0.000	0.000	0.000	0.000
247	A	248	ASN	0	-0.002	0.004	60.297	0.001	0.001	0.000	0.000	0.000	0.000
248	A	249	THR	0	-0.021	0.010	63.346	0.000	0.000	0.000	0.000	0.000	0.000
249	A	250	TRP	0	0.007	-0.027	63.054	0.000	0.000	0.000	0.000	0.000	0.000
250	A	251	ARG	1	0.939	0.983	61.328	-0.010	-0.010	0.000	0.000	0.000	0.000
251	A	252	LEU	0	0.015	0.004	65.788	0.000	0.000	0.000	0.000	0.000	0.000
252	A	253	ARG	1	0.886	0.959	61.866	-0.009	-0.009	0.000	0.000	0.000	0.000
253	A	254	ILE	0	0.078	0.029	66.773	0.000	0.000	0.000	0.000	0.000	0.000
254	A	255	PRO	0	0.041	0.013	66.343	0.000	0.000	0.000	0.000	0.000	0.000
255	A	256	PHE	0	-0.046	-0.017	64.038	0.000	0.000	0.000	0.000	0.000	0.000
256	A	257	ILE	0	0.051	0.031	67.024	0.000	0.000	0.000	0.000	0.000	0.000
257	A	258	ALA	0	0.035	-0.001	70.250	0.000	0.000	0.000	0.000	0.000	0.000
258	A	259	GLN	0	-0.035	-0.031	65.582	0.000	0.000	0.000	0.000	0.000	0.000
259	A	260	TRP	0	-0.027	0.004	65.893	0.000	0.000	0.000	0.000	0.000	0.000
260	A	261	TYR	0	0.003	-0.036	70.616	0.000	0.000	0.000	0.000	0.000	0.000
261	A	262	GLY	0	0.007	0.006	73.452	0.000	0.000	0.000	0.000	0.000	0.000
262	A	263	ILE	0	0.005	-0.009	68.031	0.000	0.000	0.000	0.000	0.000	0.000
263	A	264	GLN	0	-0.045	-0.020	72.547	0.000	0.000	0.000	0.000	0.000	0.000
264	A	265	ALA	0	0.030	0.014	75.167	0.000	0.000	0.000	0.000	0.000	0.000
265	A	266	LEU	0	-0.047	-0.026	72.718	0.000	0.000	0.000	0.000	0.000	0.000
266	A	267	ARG	1	0.923	0.967	69.783	-0.008	-0.008	0.000	0.000	0.000	0.000
267	A	268	LYS	1	0.902	0.956	76.524	-0.006	-0.006	0.000	0.000	0.000	0.000
268	A	269	TYR	0	-0.010	-0.015	80.046	0.000	0.000	0.000	0.000	0.000	0.000
269	A	270	VAL	0	-0.021	0.010	77.619	0.000	0.000	0.000	0.000	0.000	0.000
270	A	271	SER	0	0.048	0.028	77.657	0.000	0.000	0.000	0.000	0.000	0.000
271	A	272	GLY	0	0.002	-0.006	78.259	0.000	0.000	0.000	0.000	0.000	0.000
272	A	273	ILE	0	-0.042	-0.011	80.786	0.000	0.000	0.000	0.000	0.000	0.000
273	A	274	SER	0	-0.006	0.004	80.990	0.000	0.000	0.000	0.000	0.000	0.000
274	A	275	MET	0	0.003	0.005	81.764	0.000	0.000	0.000	0.000	0.000	0.000
275	A	276	PRO	0	0.060	0.029	82.181	0.000	0.000	0.000	0.000	0.000	0.000
276	A	277	ILE	0	0.002	0.004	77.972	0.000	0.000	0.000	0.000	0.000	0.000
277	A	278	ASP	-1	-0.864	-0.943	81.277	0.008	0.008	0.000	0.000	0.000	0.000
278	A	279	GLU	-1	-0.921	-0.957	83.441	0.007	0.007	0.000	0.000	0.000	0.000
279	A	280	PHE	0	-0.011	-0.034	76.886	0.000	0.000	0.000	0.000	0.000	0.000
280	A	281	LEU	0	-0.027	-0.015	77.828	0.000	0.000	0.000	0.000	0.000	0.000
281	A	282	ILE	0	0.026	0.034	81.032	0.000	0.000	0.000	0.000	0.000	0.000
282	A	283	LYS	1	0.959	0.979	83.155	-0.007	-0.007	0.000	0.000	0.000	0.000
283	A	284	TRP	0	-0.002	0.009	73.617	0.000	0.000	0.000	0.000	0.000	0.000
284	A	285	LYS	1	0.913	0.956	79.520	-0.007	-0.007	0.000	0.000	0.000	0.000
285	A	286	SER	0	-0.072	-0.059	81.142	0.000	0.000	0.000	0.000	0.000	0.000
286	A	287	LEU	0	-0.066	-0.031	78.226	0.000	0.000	0.000	0.000	0.000	0.000
287	A	288	PHE	0	-0.040	0.004	74.967	0.000	0.000	0.000	0.000	0.000	0.000
288	A	289	PRO	0	0.033	0.032	78.408	0.000	0.000	0.000	0.000	0.000	0.000
289	A	290	PRO	0	0.019	-0.006	81.331	0.000	0.000	0.000	0.000	0.000	0.000
290	A	291	PHE	0	0.003	-0.017	82.901	0.000	0.000	0.000	0.000	0.000	0.000
291	A	292	PHE	0	0.021	0.022	73.446	0.000	0.000	0.000	0.000	0.000	0.000
292	A	293	PRO	0	-0.021	0.005	75.901	0.000	0.000	0.000	0.000	0.000	0.000
293	A	294	CYS	0	0.004	-0.016	74.175	0.000	0.000	0.000	0.000	0.000	0.000
294	A	295	ASP	-1	-0.928	-0.942	75.320	0.008	0.008	0.000	0.000	0.000	0.000
295	A	296	ILE	0	-0.072	-0.039	74.729	0.000	0.000	0.000	0.000	0.000	0.000
296	A	297	ASP	-1	-0.812	-0.933	72.708	0.010	0.010	0.000	0.000	0.000	0.000
297	A	298	ILE	0	0.011	-0.007	73.215	0.000	0.000	0.000	0.000	0.000	0.000
298	A	299	ASP	-1	-0.851	-0.924	69.355	0.011	0.011	0.000	0.000	0.000	0.000
299	A	300	MET	0	-0.064	-0.018	68.679	0.000	0.000	0.000	0.000	0.000	0.000
300	A	301	LEU	0	-0.022	0.001	68.690	0.000	0.000	0.000	0.000	0.000	0.000
301	A	302	ARG	1	0.816	0.916	66.156	-0.012	-0.012	0.000	0.000	0.000	0.000
302	A	303	GLY	0	-0.022	-0.009	65.645	0.000	0.000	0.000	0.000	0.000	0.000
303	A	304	TYR	0	-0.035	-0.017	64.812	0.000	0.000	0.000	0.000	0.000	0.000
304	A	305	HIS	0	-0.040	-0.045	69.623	0.000	0.000	0.000	0.000	0.000	0.000
305	A	306	PHE	0	-0.015	-0.006	71.159	0.000	0.000	0.000	0.000	0.000	0.000
306	A	307	LYS	1	0.920	0.961	73.238	-0.011	-0.011	0.000	0.000	0.000	0.000
307	A	308	PRO	0	-0.022	0.002	76.387	0.000	0.000	0.000	0.000	0.000	0.000
308	A	309	THR	0	-0.024	-0.002	78.775	0.000	0.000	0.000	0.000	0.000	0.000
309	A	310	ASP	-1	-0.907	-0.961	78.317	0.009	0.009	0.000	0.000	0.000	0.000
310	A	311	LYS	1	0.960	0.972	79.359	-0.008	-0.008	0.000	0.000	0.000	0.000
311	A	312	THR	0	-0.044	-0.018	80.598	0.000	0.000	0.000	0.000	0.000	0.000
312	A	313	VAL	0	-0.001	0.004	76.101	0.000	0.000	0.000	0.000	0.000	0.000
313	A	314	GLN	0	0.023	-0.004	76.707	0.000	0.000	0.000	0.000	0.000	0.000
314	A	315	TYR	0	-0.005	0.004	71.387	0.000	0.000	0.000	0.000	0.000	0.000
315	A	316	ILE	0	-0.035	-0.015	69.410	0.000	0.000	0.000	0.000	0.000	0.000
316	A	317	ALA	0	0.034	0.029	69.002	0.000	0.000	0.000	0.000	0.000	0.000
317	A	318	LYS	1	0.976	0.992	60.446	-0.013	-0.013	0.000	0.000	0.000	0.000
318	A	319	SER	0	-0.008	-0.012	64.573	0.000	0.000	0.000	0.000	0.000	0.000
319	A	320	THR	0	-0.032	-0.018	65.586	0.000	0.000	0.000	0.000	0.000	0.000
320	A	321	LEU	0	-0.036	-0.007	65.363	0.000	0.000	0.000	0.000	0.000	0.000
321	A	322	PRO	0	0.027	0.017	65.402	0.000	0.000	0.000	0.000	0.000	0.000
322	A	323	MET	0	0.035	0.013	60.100	0.000	0.000	0.000	0.000	0.000	0.000
323	A	324	ASP	-1	-0.815	-0.917	60.352	0.016	0.016	0.000	0.000	0.000	0.000
324	A	325	PRO	0	0.027	0.022	58.116	0.000	0.000	0.000	0.000	0.000	0.000
325	A	326	LYS	1	0.932	0.959	61.331	-0.014	-0.014	0.000	0.000	0.000	0.000
326	A	327	GLU	-1	-0.892	-0.957	63.689	0.011	0.011	0.000	0.000	0.000	0.000
327	A	328	ARG	1	0.805	0.910	61.586	-0.014	-0.014	0.000	0.000	0.000	0.000
328	A	329	PHE	0	0.006	-0.026	61.194	0.000	0.000	0.000	0.000	0.000	0.000
329	A	330	LYS	1	0.918	0.977	66.360	-0.011	-0.011	0.000	0.000	0.000	0.000
330	A	331	VAL	0	-0.028	-0.019	68.997	0.000	0.000	0.000	0.000	0.000	0.000
331	A	332	LEU	0	0.050	0.027	66.303	0.000	0.000	0.000	0.000	0.000	0.000
332	A	333	PHE	0	-0.006	-0.009	67.282	0.000	0.000	0.000	0.000	0.000	0.000
333	A	334	ARG	1	0.866	0.949	72.032	-0.010	-0.010	0.000	0.000	0.000	0.000
334	A	335	LEU	0	-0.004	0.008	72.205	0.000	0.000	0.000	0.000	0.000	0.000
335	A	336	GLN	0	0.072	0.017	73.187	0.000	0.000	0.000	0.000	0.000	0.000
336	A	337	SER	0	0.021	0.009	73.306	0.000	0.000	0.000	0.000	0.000	0.000
337	A	338	GLN	0	-0.058	-0.038	72.867	0.001	0.001	0.000	0.000	0.000	0.000
338	A	339	TRP	0	0.041	0.036	69.157	0.000	0.000	0.000	0.000	0.000	0.000
339	A	340	ASP	-1	-0.853	-0.934	68.559	0.013	0.013	0.000	0.000	0.000	0.000
340	A	341	LEU	0	-0.036	-0.020	62.114	0.000	0.000	0.000	0.000	0.000	0.000
341	A	342	GLU	-1	-0.884	-0.976	61.389	0.015	0.015	0.000	0.000	0.000	0.000
342	A	343	ASP	-1	-0.835	-0.894	64.981	0.011	0.011	0.000	0.000	0.000	0.000
343	A	344	ILE	0	-0.034	-0.019	64.350	0.000	0.000	0.000	0.000	0.000	0.000
344	A	345	LYS	1	0.894	0.965	58.345	-0.016	-0.016	0.000	0.000	0.000	0.000
345	A	346	PRO	0	0.096	0.048	61.036	0.000	0.000	0.000	0.000	0.000	0.000
346	A	347	LEU	0	-0.049	-0.020	61.953	0.000	0.000	0.000	0.000	0.000	0.000
347	A	348	ILE	0	-0.052	-0.038	59.766	0.000	0.000	0.000	0.000	0.000	0.000
348	A	349	GLU	-1	-0.898	-0.960	56.626	0.016	0.016	0.000	0.000	0.000	0.000
349	A	350	GLU	-1	-0.852	-0.927	55.864	0.014	0.014	0.000	0.000	0.000	0.000
350	A	351	LEU	0	0.008	0.009	55.401	0.000	0.000	0.000	0.000	0.000	0.000
351	A	352	ASN	0	-0.101	-0.038	52.781	0.001	0.001	0.000	0.000	0.000	0.000
352	A	353	SER	0	0.051	0.007	50.699	0.000	0.000	0.000	0.000	0.000	0.000
353	A	354	ARG	1	0.846	0.923	47.907	-0.022	-0.022	0.000	0.000	0.000	0.000
354	A	355	GLY	0	0.081	0.042	48.225	0.001	0.001	0.000	0.000	0.000	0.000
355	A	356	MET	0	-0.033	0.009	48.639	0.001	0.001	0.000	0.000	0.000	0.000
356	A	357	LYS	1	1.029	1.006	48.441	-0.026	-0.026	0.000	0.000	0.000	0.000
357	A	358	ILE	0	0.089	0.042	52.303	0.000	0.000	0.000	0.000	0.000	0.000
358	A	359	ASP	-1	-0.861	-0.945	55.477	0.018	0.018	0.000	0.000	0.000	0.000
359	A	360	SER	0	-0.055	-0.040	54.260	0.000	0.000	0.000	0.000	0.000	0.000
360	A	361	PHE	0	-0.002	-0.001	55.129	0.000	0.000	0.000	0.000	0.000	0.000
361	A	362	ILE	0	0.064	0.036	56.735	0.000	0.000	0.000	0.000	0.000	0.000
362	A	363	MET	0	-0.050	-0.018	59.604	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	364	LYS	1	0.925	0.976	54.741	-0.020	-0.020	0.000	0.000	0.000	0.000
364	A	365	TYR	0	-0.007	-0.009	58.250	0.000	0.000	0.000	0.000	0.000	0.000
365	A	366	ALA	0	-0.013	0.000	62.940	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	367	ARG	1	0.930	0.955	64.373	-0.015	-0.015	0.000	0.000	0.000	0.000
367	A	368	ARG	1	1.006	1.019	61.512	-0.017	-0.017	0.000	0.000	0.000	0.000
368	A	369	LYS	1	0.915	0.958	67.509	-0.013	-0.013	0.000	0.000	0.000	0.000
369	A	370	ARG	1	0.949	0.976	67.547	-0.015	-0.015	0.000	0.000	0.000	0.000
370	A	371	LEU	0	0.039	0.037	72.563	0.000	0.000	0.000	0.000	0.000	0.000
371	A	372	GLY	0	0.021	0.004	75.411	0.000	0.000	0.000	0.000	0.000	0.000
372	A	373	LYS	1	0.978	0.987	74.067	-0.011	-0.011	0.000	0.000	0.000	0.000
373	A	374	LYS	1	1.004	1.009	71.291	-0.012	-0.012	0.000	0.000	0.000	0.000
374	A	375	THR	0	-0.024	-0.026	67.721	0.000	0.000	0.000	0.000	0.000	0.000
375	A	376	VAL	0	0.023	0.029	69.445	0.000	0.000	0.000	0.000	0.000	0.000
376	A	377	VAL	0	-0.005	-0.014	65.602	0.001	0.001	0.000	0.000	0.000	0.000
377	A	378	THR	0	-0.021	-0.008	68.710	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	379	SER	0	0.086	0.055	68.575	0.000	0.000	0.000	0.000	0.000	0.000
379	A	380	ARG	1	0.815	0.916	62.947	-0.017	-0.017	0.000	0.000	0.000	0.000

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