FMO DATABASE

FMODB ID: 525YZ

Calculation Name: 4ZEM-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ZEM

Chain ID: B

ChEMBL ID:

UniProt ID: G0SEE6

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	298
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4116647.483458
FMO2-HF: Nuclear repulsion	4002915.625082
FMO2-HF: Total energy	-113731.858377
FMO2-MP2: Total energy	-114067.87488

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:10:PRO)

Summations of interaction energy for fragment #1(B:10:PRO)

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.
-5.246	1.491	1.397	-2.84	-5.293	-0.005

Interaction energy analysis for fragmet #1(B:10:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.047 / q_NPA : 0.010

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

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

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

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

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	B	12	LEU	0	0.142	0.072	3.456	-1.326	0.940	0.024	-1.209	-1.081	0.001
4	B	13	ALA	0	0.010	0.021	5.914	0.288	0.288	0.000	0.000	0.000	0.000
5	B	14	THR	0	-0.014	-0.020	2.625	-1.083	0.078	0.652	-0.700	-1.113	-0.005
6	B	15	TRP	0	-0.057	-0.024	3.193	-0.423	0.138	0.021	-0.127	-0.455	0.000
7	B	16	THR	0	0.035	-0.009	4.675	0.066	0.124	-0.001	-0.010	-0.047	0.000
8	B	17	LYS	1	0.911	0.959	8.004	0.143	0.143	0.000	0.000	0.000	0.000
9	B	18	SER	0	0.002	0.002	6.345	0.055	0.055	0.000	0.000	0.000	0.000
10	B	19	LEU	0	-0.007	0.002	8.285	0.028	0.028	0.000	0.000	0.000	0.000
11	B	20	ARG	1	0.937	0.980	9.897	0.151	0.151	0.000	0.000	0.000	0.000
12	B	21	ASP	-1	-0.867	-0.933	12.115	-0.114	-0.114	0.000	0.000	0.000	0.000
13	B	22	GLN	0	-0.026	0.023	4.956	0.056	0.056	0.000	0.000	0.000	0.000
14	B	23	SER	0	0.011	0.007	10.331	-0.004	-0.004	0.000	0.000	0.000	0.000
15	B	24	LEU	0	0.080	0.036	10.453	-0.075	-0.075	0.000	0.000	0.000	0.000
16	B	25	GLU	-1	-0.773	-0.846	11.337	-0.404	-0.404	0.000	0.000	0.000	0.000
17	B	26	ALA	0	0.069	0.038	7.557	-0.060	-0.060	0.000	0.000	0.000	0.000
18	B	27	SER	0	-0.029	-0.014	6.770	-0.243	-0.243	0.000	0.000	0.000	0.000
19	B	28	ILE	0	0.019	0.007	7.979	-0.171	-0.171	0.000	0.000	0.000	0.000
20	B	29	GLU	-1	-0.924	-0.965	8.207	-0.486	-0.486	0.000	0.000	0.000	0.000
21	B	30	SER	0	-0.059	-0.051	3.778	-0.632	-0.351	0.002	-0.041	-0.241	0.000
22	B	31	LEU	0	0.003	0.008	4.560	-0.447	-0.392	-0.001	-0.010	-0.043	0.000
23	B	32	ILE	0	0.021	0.001	7.061	0.052	0.052	0.000	0.000	0.000	0.000
24	B	33	PHE	0	-0.030	-0.015	2.407	-0.936	0.246	0.660	-0.436	-1.406	0.000
25	B	34	LEU	0	-0.022	-0.015	3.275	-0.901	-0.020	0.041	-0.236	-0.686	-0.001
26	B	35	LEU	0	0.021	0.012	5.892	0.259	0.259	0.000	0.000	0.000	0.000
27	B	36	LYS	1	0.943	0.984	9.233	0.495	0.495	0.000	0.000	0.000	0.000
28	B	37	ARG	1	0.854	0.927	5.758	0.386	0.386	0.000	0.000	0.000	0.000
29	B	38	ARG	1	0.902	0.943	8.391	0.428	0.428	0.000	0.000	0.000	0.000
30	B	39	GLN	0	-0.089	-0.038	3.978	0.588	0.880	-0.001	-0.071	-0.221	0.000
31	B	40	VAL	0	-0.017	0.008	7.625	-0.039	-0.039	0.000	0.000	0.000	0.000
32	B	41	THR	0	-0.066	-0.059	10.466	0.082	0.082	0.000	0.000	0.000	0.000
33	B	42	GLY	0	0.034	0.014	14.129	0.019	0.019	0.000	0.000	0.000	0.000
34	B	43	ASP	-1	-0.824	-0.908	16.621	-0.271	-0.271	0.000	0.000	0.000	0.000
35	B	44	GLU	-1	-0.899	-0.950	12.293	-0.576	-0.576	0.000	0.000	0.000	0.000
36	B	45	CYS	0	-0.059	-0.012	12.727	-0.086	-0.086	0.000	0.000	0.000	0.000
37	B	46	ALA	0	0.029	0.026	13.772	-0.008	-0.008	0.000	0.000	0.000	0.000
38	B	47	GLY	0	0.070	0.034	14.991	0.014	0.014	0.000	0.000	0.000	0.000
39	B	48	ALA	0	0.000	-0.005	10.110	0.002	0.002	0.000	0.000	0.000	0.000
40	B	49	ILE	0	-0.008	-0.012	12.008	-0.006	-0.006	0.000	0.000	0.000	0.000
41	B	50	ALA	0	0.062	0.039	14.536	0.022	0.022	0.000	0.000	0.000	0.000
42	B	51	GLN	0	0.002	-0.008	11.882	-0.041	-0.041	0.000	0.000	0.000	0.000
43	B	52	LEU	0	-0.031	-0.019	10.645	0.013	0.013	0.000	0.000	0.000	0.000
44	B	53	LEU	0	0.019	0.001	13.293	0.032	0.032	0.000	0.000	0.000	0.000
45	B	54	ARG	1	0.810	0.898	16.806	0.229	0.229	0.000	0.000	0.000	0.000
46	B	55	GLN	0	0.015	0.001	12.614	0.044	0.044	0.000	0.000	0.000	0.000
47	B	56	VAL	0	-0.038	-0.025	15.714	0.022	0.022	0.000	0.000	0.000	0.000
48	B	57	VAL	0	0.034	0.040	17.546	0.024	0.024	0.000	0.000	0.000	0.000
49	B	58	ALA	0	0.036	0.016	18.142	0.021	0.021	0.000	0.000	0.000	0.000
50	B	59	LYS	1	0.765	0.872	12.762	0.295	0.295	0.000	0.000	0.000	0.000
51	B	60	SER	0	-0.097	-0.048	18.433	0.012	0.012	0.000	0.000	0.000	0.000
52	B	61	LYN	0	0.030	0.019	19.908	0.009	0.009	0.000	0.000	0.000	0.000
53	B	62	TRP	0	-0.043	-0.010	23.510	0.003	0.003	0.000	0.000	0.000	0.000
54	B	63	HIS	0	-0.001	-0.007	26.922	0.002	0.002	0.000	0.000	0.000	0.000
55	B	64	ASP	-1	-0.820	-0.903	30.070	-0.089	-0.089	0.000	0.000	0.000	0.000
56	B	65	VAL	0	0.109	0.033	29.651	-0.008	-0.008	0.000	0.000	0.000	0.000
57	B	66	ASP	-1	-0.872	-0.916	29.378	-0.102	-0.102	0.000	0.000	0.000	0.000
58	B	67	GLN	0	-0.026	-0.031	27.393	-0.014	-0.014	0.000	0.000	0.000	0.000
59	B	68	LEU	0	-0.001	0.012	24.064	-0.012	-0.012	0.000	0.000	0.000	0.000
60	B	69	LEU	0	0.036	0.021	24.462	-0.017	-0.017	0.000	0.000	0.000	0.000
61	B	70	TYR	0	-0.022	-0.009	24.788	-0.012	-0.012	0.000	0.000	0.000	0.000
62	B	71	ARG	1	0.843	0.914	20.642	0.126	0.126	0.000	0.000	0.000	0.000
63	B	72	VAL	0	0.033	0.024	20.375	-0.027	-0.027	0.000	0.000	0.000	0.000
64	B	73	GLN	0	0.069	0.043	20.204	-0.023	-0.023	0.000	0.000	0.000	0.000
65	B	74	THR	0	-0.075	-0.045	19.435	-0.008	-0.008	0.000	0.000	0.000	0.000
66	B	75	ALA	0	-0.034	-0.022	15.943	-0.018	-0.018	0.000	0.000	0.000	0.000
67	B	76	GLY	0	0.073	0.019	16.093	-0.037	-0.037	0.000	0.000	0.000	0.000
68	B	77	ALA	0	0.011	0.004	17.627	-0.015	-0.015	0.000	0.000	0.000	0.000
69	B	78	ARG	1	0.739	0.834	14.057	0.328	0.328	0.000	0.000	0.000	0.000
70	B	79	LEU	0	0.021	0.008	11.222	-0.026	-0.026	0.000	0.000	0.000	0.000
71	B	80	ALA	0	0.045	0.025	14.223	-0.020	-0.020	0.000	0.000	0.000	0.000
72	B	81	ARG	1	0.895	0.936	17.169	0.222	0.222	0.000	0.000	0.000	0.000
73	B	82	ALA	0	-0.092	-0.039	11.384	0.013	0.013	0.000	0.000	0.000	0.000
74	B	83	ALA	0	0.012	-0.004	13.115	-0.033	-0.033	0.000	0.000	0.000	0.000
75	B	84	PRO	0	0.017	0.021	14.943	0.013	0.013	0.000	0.000	0.000	0.000
76	B	85	HIS	0	0.004	0.020	14.022	0.062	0.062	0.000	0.000	0.000	0.000
77	B	86	GLU	-1	-0.807	-0.914	14.912	-0.376	-0.376	0.000	0.000	0.000	0.000
78	B	87	PRO	0	0.039	0.020	18.263	-0.012	-0.012	0.000	0.000	0.000	0.000
79	B	88	VAL	0	0.024	0.009	18.181	0.005	0.005	0.000	0.000	0.000	0.000
80	B	89	ILE	0	-0.012	-0.009	14.521	-0.009	-0.009	0.000	0.000	0.000	0.000
81	B	90	GLY	0	0.000	0.000	18.243	0.007	0.007	0.000	0.000	0.000	0.000
82	B	91	ASN	0	0.050	-0.001	21.576	0.012	0.012	0.000	0.000	0.000	0.000
83	B	92	ILE	0	0.000	0.004	18.286	0.012	0.012	0.000	0.000	0.000	0.000
84	B	93	VAL	0	-0.016	-0.006	18.991	0.008	0.008	0.000	0.000	0.000	0.000
85	B	94	ARG	1	0.866	0.939	21.408	0.171	0.171	0.000	0.000	0.000	0.000
86	B	95	ARG	1	0.859	0.913	23.572	0.171	0.171	0.000	0.000	0.000	0.000
87	B	96	VAL	0	-0.020	-0.005	20.549	0.009	0.009	0.000	0.000	0.000	0.000
88	B	97	LEU	0	-0.070	-0.040	23.916	0.009	0.009	0.000	0.000	0.000	0.000
89	B	98	GLY	0	0.055	0.014	26.279	0.011	0.011	0.000	0.000	0.000	0.000
90	B	99	LEU	0	0.016	0.020	25.003	0.007	0.007	0.000	0.000	0.000	0.000
91	B	100	ILE	0	-0.041	-0.032	24.257	0.007	0.007	0.000	0.000	0.000	0.000
92	B	101	ARG	1	0.771	0.852	28.623	0.123	0.123	0.000	0.000	0.000	0.000
93	B	102	ASP	-1	-0.811	-0.876	31.771	-0.093	-0.093	0.000	0.000	0.000	0.000
94	B	103	GLU	-1	-0.904	-0.960	30.211	-0.091	-0.091	0.000	0.000	0.000	0.000
95	B	104	ALA	0	-0.075	-0.023	32.645	0.004	0.004	0.000	0.000	0.000	0.000
96	B	105	SER	0	-0.110	-0.044	34.059	0.009	0.009	0.000	0.000	0.000	0.000
97	B	181	SER	0	0.035	0.003	34.608	0.000	0.000	0.000	0.000	0.000	0.000
98	B	182	VAL	0	0.017	0.018	28.650	-0.003	-0.003	0.000	0.000	0.000	0.000
99	B	183	HIS	0	0.001	-0.019	28.695	-0.010	-0.010	0.000	0.000	0.000	0.000
100	B	184	ALA	0	-0.010	0.005	29.139	-0.003	-0.003	0.000	0.000	0.000	0.000
101	B	185	LEU	0	0.069	0.043	29.111	-0.004	-0.004	0.000	0.000	0.000	0.000
102	B	186	ARG	1	0.848	0.895	22.858	0.119	0.119	0.000	0.000	0.000	0.000
103	B	187	SER	0	-0.067	-0.023	25.444	-0.010	-0.010	0.000	0.000	0.000	0.000
104	B	188	GLU	-1	-0.782	-0.899	26.283	-0.102	-0.102	0.000	0.000	0.000	0.000
105	B	189	VAL	0	-0.014	0.004	23.808	-0.009	-0.009	0.000	0.000	0.000	0.000
106	B	190	MET	0	-0.096	-0.065	20.184	-0.014	-0.014	0.000	0.000	0.000	0.000
107	B	191	ASP	-1	-0.829	-0.905	22.274	-0.134	-0.134	0.000	0.000	0.000	0.000
108	B	192	GLY	0	0.092	0.044	24.493	-0.005	-0.005	0.000	0.000	0.000	0.000
109	B	193	ILE	0	-0.076	-0.054	19.177	-0.011	-0.011	0.000	0.000	0.000	0.000
110	B	194	GLU	-1	-0.880	-0.911	19.705	-0.199	-0.199	0.000	0.000	0.000	0.000
111	B	195	GLU	-1	-0.904	-0.948	21.500	-0.125	-0.125	0.000	0.000	0.000	0.000
112	B	196	ILE	0	-0.024	-0.011	21.028	-0.005	-0.005	0.000	0.000	0.000	0.000
113	B	197	LEU	0	-0.059	-0.034	16.009	-0.018	-0.018	0.000	0.000	0.000	0.000
114	B	198	ASP	-1	-0.808	-0.896	19.793	-0.168	-0.168	0.000	0.000	0.000	0.000
115	B	199	GLU	-1	-0.823	-0.877	22.243	-0.153	-0.153	0.000	0.000	0.000	0.000
116	B	200	ILE	0	-0.060	-0.040	18.193	0.003	0.003	0.000	0.000	0.000	0.000
117	B	201	ASN	0	-0.107	-0.053	18.375	-0.022	-0.022	0.000	0.000	0.000	0.000
118	B	202	GLN	0	-0.045	-0.029	20.963	0.018	0.018	0.000	0.000	0.000	0.000
119	B	203	ALA	0	0.017	0.018	24.345	0.013	0.013	0.000	0.000	0.000	0.000
120	B	204	ASP	-1	-0.761	-0.866	23.584	-0.155	-0.155	0.000	0.000	0.000	0.000
121	B	205	ASP	-1	-0.872	-0.958	25.895	-0.095	-0.095	0.000	0.000	0.000	0.000
122	B	206	GLN	0	0.009	0.018	28.177	0.006	0.006	0.000	0.000	0.000	0.000
123	B	207	ILE	0	0.021	0.022	27.467	0.008	0.008	0.000	0.000	0.000	0.000
124	B	208	ALA	0	-0.044	-0.027	30.204	0.008	0.008	0.000	0.000	0.000	0.000
125	B	209	SER	0	-0.078	-0.045	31.979	0.009	0.009	0.000	0.000	0.000	0.000
126	B	210	PHE	0	0.069	0.047	33.861	0.007	0.007	0.000	0.000	0.000	0.000
127	B	211	ALA	0	0.002	-0.006	34.682	0.003	0.003	0.000	0.000	0.000	0.000
128	B	212	GLU	-1	-0.840	-0.909	36.698	-0.053	-0.053	0.000	0.000	0.000	0.000
129	B	213	ILE	0	0.014	0.017	39.685	0.004	0.004	0.000	0.000	0.000	0.000
130	B	214	GLN	0	0.020	0.019	37.613	0.001	0.001	0.000	0.000	0.000	0.000
131	B	215	ILE	0	-0.035	0.002	38.210	0.002	0.002	0.000	0.000	0.000	0.000
132	B	216	HIS	0	0.008	-0.011	41.281	0.003	0.003	0.000	0.000	0.000	0.000
133	B	217	PRO	0	-0.011	-0.026	44.872	0.000	0.000	0.000	0.000	0.000	0.000
134	B	218	GLY	0	-0.014	-0.003	46.471	0.001	0.001	0.000	0.000	0.000	0.000
135	B	219	ASP	-1	-0.766	-0.858	42.996	-0.049	-0.049	0.000	0.000	0.000	0.000
136	B	220	TYR	0	-0.024	-0.017	43.538	0.002	0.002	0.000	0.000	0.000	0.000
137	B	221	VAL	0	0.043	0.026	37.757	0.000	0.000	0.000	0.000	0.000	0.000
138	B	222	LEU	0	0.004	0.004	37.694	0.001	0.001	0.000	0.000	0.000	0.000
139	B	223	ALA	0	0.008	-0.003	33.611	-0.003	-0.003	0.000	0.000	0.000	0.000
140	B	224	TYR	0	-0.038	-0.031	30.766	0.006	0.006	0.000	0.000	0.000	0.000
141	B	225	GLN	0	-0.012	-0.013	27.879	0.002	0.002	0.000	0.000	0.000	0.000
142	B	226	PRO	0	-0.011	-0.003	28.103	-0.008	-0.008	0.000	0.000	0.000	0.000
143	B	227	SER	0	0.091	0.055	24.219	0.000	0.000	0.000	0.000	0.000	0.000
144	B	228	LYS	1	0.856	0.885	21.285	0.150	0.150	0.000	0.000	0.000	0.000
145	B	229	THR	0	0.032	0.007	24.528	0.008	0.008	0.000	0.000	0.000	0.000
146	B	230	VAL	0	-0.001	0.012	26.599	0.011	0.011	0.000	0.000	0.000	0.000
147	B	231	GLU	-1	-0.864	-0.922	25.413	-0.111	-0.111	0.000	0.000	0.000	0.000
148	B	232	ARG	1	0.831	0.915	22.861	0.151	0.151	0.000	0.000	0.000	0.000
149	B	233	PHE	0	0.065	0.038	29.093	0.007	0.007	0.000	0.000	0.000	0.000
150	B	234	LEU	0	0.008	0.003	31.946	0.007	0.007	0.000	0.000	0.000	0.000
151	B	235	VAL	0	-0.036	-0.031	30.973	0.006	0.006	0.000	0.000	0.000	0.000
152	B	236	LYS	1	0.888	0.942	30.885	0.089	0.089	0.000	0.000	0.000	0.000
153	B	237	ALA	0	0.031	0.030	34.349	0.004	0.004	0.000	0.000	0.000	0.000
154	B	238	ALA	0	-0.004	-0.014	36.682	0.004	0.004	0.000	0.000	0.000	0.000
155	B	239	SER	0	-0.101	-0.052	36.455	0.003	0.003	0.000	0.000	0.000	0.000
156	B	240	LYS	1	0.821	0.900	38.504	0.057	0.057	0.000	0.000	0.000	0.000
157	B	241	ARG	1	0.798	0.898	41.131	0.050	0.050	0.000	0.000	0.000	0.000
158	B	242	ARG	1	0.908	0.948	41.896	0.034	0.034	0.000	0.000	0.000	0.000
159	B	243	PHE	0	0.005	-0.017	37.547	0.000	0.000	0.000	0.000	0.000	0.000
160	B	244	THR	0	-0.032	-0.012	42.267	0.002	0.002	0.000	0.000	0.000	0.000
161	B	245	VAL	0	-0.004	0.005	35.792	-0.002	-0.002	0.000	0.000	0.000	0.000
162	B	246	ILE	0	0.007	-0.002	38.661	0.003	0.003	0.000	0.000	0.000	0.000
163	B	247	LEU	0	-0.025	0.000	32.473	-0.003	-0.003	0.000	0.000	0.000	0.000
164	B	248	ALA	0	0.049	0.030	34.614	0.004	0.004	0.000	0.000	0.000	0.000
165	B	249	SER	0	-0.025	-0.030	31.271	-0.008	-0.008	0.000	0.000	0.000	0.000
166	B	250	LEU	0	0.068	0.051	29.377	0.006	0.006	0.000	0.000	0.000	0.000
167	B	251	ASN	0	-0.011	0.005	29.600	0.007	0.007	0.000	0.000	0.000	0.000
168	B	260	GLN	0	0.044	0.011	32.791	-0.003	-0.003	0.000	0.000	0.000	0.000
169	B	261	PRO	0	0.063	0.034	30.420	-0.001	-0.001	0.000	0.000	0.000	0.000
170	B	262	TYR	0	0.096	0.031	27.694	0.002	0.002	0.000	0.000	0.000	0.000
171	B	263	ALA	0	0.032	0.027	30.144	0.000	0.000	0.000	0.000	0.000	0.000
172	B	264	ALA	0	-0.007	-0.007	27.505	0.002	0.002	0.000	0.000	0.000	0.000
173	B	265	LEU	0	0.014	0.024	29.473	-0.001	-0.001	0.000	0.000	0.000	0.000
174	B	266	ARG	1	0.886	0.933	30.845	0.044	0.044	0.000	0.000	0.000	0.000
175	B	267	LYS	1	0.953	0.978	32.696	0.028	0.028	0.000	0.000	0.000	0.000
176	B	268	LYS	1	0.949	0.979	27.361	0.079	0.079	0.000	0.000	0.000	0.000
177	B	269	LEU	0	0.058	0.025	33.639	0.001	0.001	0.000	0.000	0.000	0.000
178	B	270	ASN	0	0.024	0.022	36.049	0.001	0.001	0.000	0.000	0.000	0.000
179	B	271	ALA	0	-0.047	-0.020	36.391	0.002	0.002	0.000	0.000	0.000	0.000
180	B	272	ALA	0	-0.019	0.002	36.431	0.001	0.001	0.000	0.000	0.000	0.000
181	B	273	GLY	0	0.049	0.038	38.520	0.000	0.000	0.000	0.000	0.000	0.000
182	B	274	VAL	0	-0.049	-0.012	38.628	0.001	0.001	0.000	0.000	0.000	0.000
183	B	275	SER	0	-0.001	0.012	39.676	0.000	0.000	0.000	0.000	0.000	0.000
184	B	276	THR	0	-0.032	-0.029	36.210	-0.002	-0.002	0.000	0.000	0.000	0.000
185	B	277	ILE	0	-0.016	-0.003	39.083	0.003	0.003	0.000	0.000	0.000	0.000
186	B	278	ASN	0	-0.037	-0.028	34.224	-0.006	-0.006	0.000	0.000	0.000	0.000
187	B	279	LEU	0	-0.022	-0.002	37.062	0.004	0.004	0.000	0.000	0.000	0.000
188	B	280	ALA	0	0.015	0.012	37.037	-0.003	-0.003	0.000	0.000	0.000	0.000
189	B	281	SER	0	0.023	-0.003	36.217	0.002	0.002	0.000	0.000	0.000	0.000
190	B	282	ASN	0	0.005	-0.005	38.175	-0.002	-0.002	0.000	0.000	0.000	0.000
191	B	283	GLY	0	0.014	0.013	41.501	0.001	0.001	0.000	0.000	0.000	0.000
192	B	284	LEU	0	-0.021	-0.018	37.016	0.000	0.000	0.000	0.000	0.000	0.000
193	B	285	MET	0	0.052	0.010	40.984	0.001	0.001	0.000	0.000	0.000	0.000
194	B	286	ALA	0	0.006	0.015	43.836	0.001	0.001	0.000	0.000	0.000	0.000
195	B	287	TYR	0	-0.024	-0.022	42.753	0.002	0.002	0.000	0.000	0.000	0.000
196	B	288	ILE	0	0.026	0.023	41.191	0.000	0.000	0.000	0.000	0.000	0.000
197	B	289	PRO	0	0.051	0.025	44.660	-0.001	-0.001	0.000	0.000	0.000	0.000
198	B	290	ARG	1	0.841	0.939	46.580	0.033	0.033	0.000	0.000	0.000	0.000
199	B	291	VAL	0	-0.035	-0.010	42.379	0.000	0.000	0.000	0.000	0.000	0.000
200	B	292	ASN	0	0.014	0.001	44.606	0.001	0.001	0.000	0.000	0.000	0.000
201	B	293	LYS	1	0.812	0.889	40.605	0.053	0.053	0.000	0.000	0.000	0.000
202	B	294	VAL	0	-0.012	-0.008	37.298	0.001	0.001	0.000	0.000	0.000	0.000
203	B	295	ILE	0	-0.001	0.009	33.623	-0.002	-0.002	0.000	0.000	0.000	0.000
204	B	296	PHE	0	0.012	-0.002	30.923	0.002	0.002	0.000	0.000	0.000	0.000
205	B	297	GLY	0	0.003	0.002	27.810	0.000	0.000	0.000	0.000	0.000	0.000
206	B	298	ALA	0	-0.006	0.002	28.211	0.002	0.002	0.000	0.000	0.000	0.000
207	B	299	LYS	1	0.754	0.851	22.561	0.158	0.158	0.000	0.000	0.000	0.000
208	B	300	ALA	0	0.007	0.002	24.271	-0.017	-0.017	0.000	0.000	0.000	0.000
209	B	301	VAL	0	0.018	0.014	26.860	0.011	0.011	0.000	0.000	0.000	0.000
210	B	302	TYR	0	0.004	0.006	26.688	-0.009	-0.009	0.000	0.000	0.000	0.000
211	B	303	GLN	0	0.031	0.002	31.941	0.010	0.010	0.000	0.000	0.000	0.000
212	B	304	ASN	0	-0.004	0.003	34.762	0.000	0.000	0.000	0.000	0.000	0.000
213	B	305	GLY	0	0.023	-0.001	35.705	0.005	0.005	0.000	0.000	0.000	0.000
214	B	306	GLY	0	-0.010	0.023	34.630	0.002	0.002	0.000	0.000	0.000	0.000
215	B	307	LEU	0	-0.045	-0.033	31.040	-0.007	-0.007	0.000	0.000	0.000	0.000
216	B	308	LEU	0	0.013	0.019	24.317	0.002	0.002	0.000	0.000	0.000	0.000
217	B	309	VAL	0	0.002	-0.008	27.688	-0.007	-0.007	0.000	0.000	0.000	0.000
218	B	310	ASP	-1	-0.831	-0.919	24.959	-0.150	-0.150	0.000	0.000	0.000	0.000
219	B	311	SER	0	-0.037	-0.035	27.196	0.010	0.010	0.000	0.000	0.000	0.000
220	B	312	GLY	0	0.020	0.004	29.183	0.003	0.003	0.000	0.000	0.000	0.000
221	B	313	ALA	0	-0.005	-0.002	31.519	0.005	0.005	0.000	0.000	0.000	0.000
222	B	314	CYS	0	0.042	0.024	33.334	0.005	0.005	0.000	0.000	0.000	0.000
223	B	315	ILE	0	-0.004	0.008	35.536	0.004	0.004	0.000	0.000	0.000	0.000
224	B	316	ALA	0	-0.036	-0.021	36.116	0.003	0.003	0.000	0.000	0.000	0.000
225	B	317	ALA	0	0.024	0.009	36.881	0.003	0.003	0.000	0.000	0.000	0.000
226	B	318	GLN	0	0.008	0.001	38.799	0.005	0.005	0.000	0.000	0.000	0.000
227	B	319	ALA	0	0.028	0.016	41.416	0.002	0.002	0.000	0.000	0.000	0.000
228	B	320	ALA	0	-0.049	-0.038	40.849	0.002	0.002	0.000	0.000	0.000	0.000
229	B	321	HIS	0	0.025	0.009	42.096	0.004	0.004	0.000	0.000	0.000	0.000
230	B	322	GLU	-1	-0.960	-0.971	45.002	-0.039	-0.039	0.000	0.000	0.000	0.000
231	B	323	TYR	0	-0.084	-0.044	46.674	0.004	0.004	0.000	0.000	0.000	0.000
232	B	324	LEU	0	-0.027	-0.016	47.718	0.001	0.001	0.000	0.000	0.000	0.000
233	B	325	LYS	1	0.740	0.878	43.800	0.041	0.041	0.000	0.000	0.000	0.000
234	B	326	PRO	0	0.018	0.007	43.018	-0.002	-0.002	0.000	0.000	0.000	0.000
235	B	327	VAL	0	-0.009	-0.007	37.200	-0.001	-0.001	0.000	0.000	0.000	0.000
236	B	328	ILE	0	-0.055	-0.026	35.714	-0.001	-0.001	0.000	0.000	0.000	0.000
237	B	329	ALA	0	0.021	0.018	32.390	-0.002	-0.002	0.000	0.000	0.000	0.000
238	B	330	LEU	0	-0.049	-0.032	29.677	0.000	0.000	0.000	0.000	0.000	0.000
239	B	331	CYS	0	-0.015	-0.012	27.777	-0.012	-0.012	0.000	0.000	0.000	0.000
240	B	332	GLY	0	0.018	0.021	26.143	0.007	0.007	0.000	0.000	0.000	0.000
241	B	333	VAL	0	0.073	0.035	27.067	-0.007	-0.007	0.000	0.000	0.000	0.000
242	B	334	TYR	0	0.023	0.016	21.138	-0.005	-0.005	0.000	0.000	0.000	0.000
243	B	335	LYS	1	0.786	0.877	22.273	0.190	0.190	0.000	0.000	0.000	0.000
244	B	336	PHE	0	0.033	0.011	25.265	0.006	0.006	0.000	0.000	0.000	0.000
245	B	337	CYS	0	-0.051	0.017	24.745	-0.009	-0.009	0.000	0.000	0.000	0.000
246	B	338	PRO	0	0.028	0.020	26.866	0.011	0.011	0.000	0.000	0.000	0.000
247	B	339	GLU	-1	-0.877	-0.932	27.228	-0.146	-0.146	0.000	0.000	0.000	0.000
248	B	340	ASP	-1	-0.790	-0.889	30.765	-0.082	-0.082	0.000	0.000	0.000	0.000
249	B	341	PRO	0	-0.001	0.018	31.647	0.003	0.003	0.000	0.000	0.000	0.000
250	B	342	SER	0	-0.022	-0.056	33.958	0.003	0.003	0.000	0.000	0.000	0.000
251	B	343	ASP	-1	-0.950	-0.949	36.473	-0.070	-0.070	0.000	0.000	0.000	0.000
252	B	344	GLU	-1	-1.078	-1.035	32.662	-0.086	-0.086	0.000	0.000	0.000	0.000
253	B	374	THR	0	-0.012	-0.005	22.254	0.001	0.001	0.000	0.000	0.000	0.000
254	B	375	THR	0	-0.064	-0.060	23.225	-0.011	-0.011	0.000	0.000	0.000	0.000
255	B	376	ASP	-1	-0.763	-0.837	26.098	-0.086	-0.086	0.000	0.000	0.000	0.000
256	B	377	TYR	0	0.019	0.001	29.546	-0.009	-0.009	0.000	0.000	0.000	0.000
257	B	378	ILE	0	-0.057	-0.033	31.739	0.007	0.007	0.000	0.000	0.000	0.000
258	B	379	PRO	0	0.081	0.033	34.580	-0.003	-0.003	0.000	0.000	0.000	0.000
259	B	380	PRO	0	0.057	0.025	37.505	0.001	0.001	0.000	0.000	0.000	0.000
260	B	381	ASP	-1	-0.894	-0.931	38.987	-0.058	-0.058	0.000	0.000	0.000	0.000
261	B	382	LEU	0	-0.032	-0.009	38.358	0.003	0.003	0.000	0.000	0.000	0.000
262	B	383	VAL	0	-0.034	-0.028	35.919	-0.002	-0.002	0.000	0.000	0.000	0.000
263	B	384	ASP	-1	-0.819	-0.879	39.065	-0.059	-0.059	0.000	0.000	0.000	0.000
264	B	385	VAL	0	-0.071	-0.042	37.758	0.000	0.000	0.000	0.000	0.000	0.000
265	B	386	TYR	0	0.025	-0.012	34.025	-0.002	-0.002	0.000	0.000	0.000	0.000
266	B	387	LEU	0	-0.031	-0.016	33.554	0.002	0.002	0.000	0.000	0.000	0.000
267	B	388	THR	0	0.015	0.003	31.196	-0.008	-0.008	0.000	0.000	0.000	0.000
268	B	389	ASN	0	-0.020	-0.024	28.230	0.005	0.005	0.000	0.000	0.000	0.000
269	B	390	LEU	0	0.039	0.024	31.031	0.003	0.003	0.000	0.000	0.000	0.000
270	B	391	GLY	0	0.018	0.013	34.149	0.006	0.006	0.000	0.000	0.000	0.000
271	B	392	PRO	0	-0.067	-0.044	35.711	-0.005	-0.005	0.000	0.000	0.000	0.000
272	B	393	GLN	0	0.015	0.026	35.689	0.007	0.007	0.000	0.000	0.000	0.000
273	B	394	THR	0	0.026	-0.021	38.456	0.000	0.000	0.000	0.000	0.000	0.000
274	B	395	ARG	1	0.909	0.923	39.116	0.062	0.062	0.000	0.000	0.000	0.000
275	B	396	HIS	0	-0.040	-0.032	40.089	-0.003	-0.003	0.000	0.000	0.000	0.000
276	B	397	HIS	0	0.051	0.058	39.200	0.000	0.000	0.000	0.000	0.000	0.000
277	B	398	LEU	0	-0.016	0.011	34.744	-0.003	-0.003	0.000	0.000	0.000	0.000
278	B	399	GLY	0	0.076	0.040	36.242	-0.005	-0.005	0.000	0.000	0.000	0.000
279	B	400	GLY	0	-0.019	-0.004	37.624	-0.002	-0.002	0.000	0.000	0.000	0.000
280	B	401	ILE	0	0.031	0.022	32.677	-0.003	-0.003	0.000	0.000	0.000	0.000
281	B	402	TYR	0	-0.032	-0.033	30.327	-0.006	-0.006	0.000	0.000	0.000	0.000
282	B	403	ALA	0	-0.010	-0.008	33.360	-0.005	-0.005	0.000	0.000	0.000	0.000
283	B	404	ASP	-1	-0.947	-0.963	34.749	-0.087	-0.087	0.000	0.000	0.000	0.000
284	B	405	HIS	0	-0.112	-0.063	29.405	-0.006	-0.006	0.000	0.000	0.000	0.000
285	B	406	TYR	0	-0.108	-0.067	26.237	-0.017	-0.017	0.000	0.000	0.000	0.000
286	B	407	LYS	1	0.864	0.933	31.123	0.107	0.107	0.000	0.000	0.000	0.000
287	B	408	ILE	0	0.046	0.031	32.598	-0.004	-0.004	0.000	0.000	0.000	0.000
288	B	409	GLU	-1	-0.837	-0.936	33.536	-0.099	-0.099	0.000	0.000	0.000	0.000
289	B	410	ASP	-1	-0.856	-0.907	28.667	-0.141	-0.141	0.000	0.000	0.000	0.000
290	B	411	ILE	0	-0.060	-0.037	29.141	-0.009	-0.009	0.000	0.000	0.000	0.000
291	B	412	GLY	0	-0.039	0.005	31.289	0.002	0.002	0.000	0.000	0.000	0.000
292	B	413	PHE	0	-0.046	-0.039	32.909	0.007	0.007	0.000	0.000	0.000	0.000
293	B	414	SER	0	0.024	0.008	35.062	-0.005	-0.005	0.000	0.000	0.000	0.000
294	B	415	LEU	0	-0.049	-0.015	37.079	0.006	0.006	0.000	0.000	0.000	0.000
295	B	416	GLN	0	-0.034	-0.036	38.625	-0.005	-0.005	0.000	0.000	0.000	0.000
296	B	417	VAL	0	-0.018	0.005	40.056	0.003	0.003	0.000	0.000	0.000	0.000
297	B	418	GLY	0	0.005	0.004	42.746	0.001	0.001	0.000	0.000	0.000	0.000
298	B	419	GLU	-1	-0.923	-0.948	45.898	-0.052	-0.052	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:10:PRO)