FMO DATABASE

FMODB ID: JQJM9

Calculation Name: 3MZK-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MZK

Chain ID: B

ChEMBL ID:

UniProt ID: Q04491

Base Structure: X-ray

Registration Date: 2023-09-24

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	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	391
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6092846.065982
FMO2-HF: Nuclear repulsion	5937801.287743
FMO2-HF: Total energy	-155044.778239
FMO2-MP2: Total energy	-155499.642324

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:988:LEU)

Summations of interaction energy for fragment #1(B:988:LEU)

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.
-7.201	-3.404	0.113	-1.427	-2.484	0.004

Interaction energy analysis for fragmet #1(B:988:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.043 / q_NPA : 0.014

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	990	ARG	1	0.900	0.939	3.239	-5.118	-2.598	0.015	-1.136	-1.401	0.004
4	B	991	ARG	1	0.979	1.007	3.108	-0.736	-0.016	0.078	-0.178	-0.620	0.000
5	B	992	GLN	0	0.032	0.026	4.999	-0.499	-0.517	-0.001	-0.003	0.023	0.000
6	B	993	PHE	0	-0.010	-0.020	3.338	-0.601	-0.026	0.021	-0.110	-0.486	0.000
7	B	994	PRO	0	0.007	-0.009	8.893	0.067	0.067	0.000	0.000	0.000	0.000
8	B	995	ILE	0	-0.035	-0.003	11.524	-0.061	-0.061	0.000	0.000	0.000	0.000
9	B	996	PHE	0	0.012	-0.007	14.269	0.032	0.032	0.000	0.000	0.000	0.000
10	B	997	HIS	0	0.004	0.014	15.807	-0.026	-0.026	0.000	0.000	0.000	0.000
11	B	998	TRP	0	0.094	0.039	19.859	0.027	0.027	0.000	0.000	0.000	0.000
12	B	999	SER	0	-0.015	-0.010	23.279	0.003	0.003	0.000	0.000	0.000	0.000
13	B	1000	ALA	0	0.049	0.016	26.322	0.001	0.001	0.000	0.000	0.000	0.000
14	B	1001	ALA	0	-0.027	0.000	29.562	0.003	0.003	0.000	0.000	0.000	0.000
15	B	1002	ASN	0	0.007	-0.005	30.333	0.002	0.002	0.000	0.000	0.000	0.000
16	B	1003	LYS	1	0.932	0.972	27.620	0.022	0.022	0.000	0.000	0.000	0.000
17	B	1004	VAL	0	0.016	0.009	22.083	-0.010	-0.010	0.000	0.000	0.000	0.000
18	B	1005	VAL	0	-0.019	-0.001	20.209	0.016	0.016	0.000	0.000	0.000	0.000
19	B	1006	TYR	0	-0.003	-0.010	18.390	-0.019	-0.019	0.000	0.000	0.000	0.000
20	B	1007	ALA	0	0.029	0.017	15.359	0.029	0.029	0.000	0.000	0.000	0.000
21	B	1008	VAL	0	0.022	0.001	14.573	-0.045	-0.045	0.000	0.000	0.000	0.000
22	B	1009	PRO	0	-0.047	-0.007	10.549	0.031	0.031	0.000	0.000	0.000	0.000
23	B	1010	PRO	0	0.051	0.044	13.284	-0.032	-0.032	0.000	0.000	0.000	0.000
24	B	1011	ILE	0	-0.035	-0.020	14.392	0.036	0.036	0.000	0.000	0.000	0.000
25	B	1024	VAL	0	-0.011	-0.016	16.484	0.015	0.015	0.000	0.000	0.000	0.000
26	B	1025	GLN	0	0.022	-0.002	13.420	0.027	0.027	0.000	0.000	0.000	0.000
27	B	1026	GLU	-1	-0.823	-0.889	16.438	0.066	0.066	0.000	0.000	0.000	0.000
28	B	1027	ILE	0	-0.035	-0.024	17.480	-0.012	-0.012	0.000	0.000	0.000	0.000
29	B	1028	LYS	1	0.817	0.903	19.954	-0.042	-0.042	0.000	0.000	0.000	0.000
30	B	1029	VAL	0	0.003	-0.011	22.537	-0.013	-0.013	0.000	0.000	0.000	0.000
31	B	1030	THR	0	-0.012	-0.007	25.139	0.009	0.009	0.000	0.000	0.000	0.000
32	B	1031	PRO	0	0.009	0.003	27.615	-0.007	-0.007	0.000	0.000	0.000	0.000
33	B	1032	ILE	0	0.054	0.020	26.809	0.000	0.000	0.000	0.000	0.000	0.000
34	B	1033	ASP	-1	-0.807	-0.887	28.551	-0.040	-0.040	0.000	0.000	0.000	0.000
35	B	1034	GLN	0	-0.039	-0.021	28.646	0.002	0.002	0.000	0.000	0.000	0.000
36	B	1035	ILE	0	-0.060	-0.019	23.158	-0.001	-0.001	0.000	0.000	0.000	0.000
37	B	1036	ILE	0	0.005	-0.003	25.692	-0.002	-0.002	0.000	0.000	0.000	0.000
38	B	1037	LYS	1	0.813	0.894	28.542	0.056	0.056	0.000	0.000	0.000	0.000
39	B	1038	PRO	0	0.023	0.014	31.964	-0.004	-0.004	0.000	0.000	0.000	0.000
40	B	1039	ASN	0	0.030	0.014	34.422	0.003	0.003	0.000	0.000	0.000	0.000
41	B	1040	ASP	-1	-0.770	-0.881	36.778	-0.035	-0.035	0.000	0.000	0.000	0.000
42	B	1041	MET	0	0.021	0.040	38.551	0.002	0.002	0.000	0.000	0.000	0.000
43	B	1042	LEU	0	0.035	0.011	35.718	0.001	0.001	0.000	0.000	0.000	0.000
44	B	1043	LYS	1	0.763	0.874	40.115	0.036	0.036	0.000	0.000	0.000	0.000
45	B	1044	SER	0	-0.056	-0.049	41.875	0.003	0.003	0.000	0.000	0.000	0.000
46	B	1045	PHE	0	0.021	0.034	43.605	0.002	0.002	0.000	0.000	0.000	0.000
47	B	1046	PRO	0	-0.021	-0.010	45.525	0.001	0.001	0.000	0.000	0.000	0.000
48	B	1047	GLY	0	-0.059	-0.025	46.111	0.001	0.001	0.000	0.000	0.000	0.000
49	B	1048	PRO	0	-0.012	-0.007	45.964	-0.001	-0.001	0.000	0.000	0.000	0.000
50	B	1049	LEU	0	0.022	0.037	47.344	0.003	0.003	0.000	0.000	0.000	0.000
51	B	1050	GLY	0	0.014	0.016	49.680	-0.001	-0.001	0.000	0.000	0.000	0.000
52	B	1051	SER	0	-0.078	-0.038	50.498	0.002	0.002	0.000	0.000	0.000	0.000
53	B	1052	ALA	0	0.033	0.000	52.515	0.001	0.001	0.000	0.000	0.000	0.000
54	B	1053	LYS	1	0.906	0.955	50.514	0.035	0.035	0.000	0.000	0.000	0.000
55	B	1054	LEU	0	-0.022	0.019	51.880	0.001	0.001	0.000	0.000	0.000	0.000
56	B	1055	LYS	1	0.837	0.898	54.452	0.029	0.029	0.000	0.000	0.000	0.000
57	B	1056	LYS	1	0.957	0.989	55.562	0.033	0.033	0.000	0.000	0.000	0.000
58	B	1057	LYS	1	0.901	0.954	55.862	0.025	0.025	0.000	0.000	0.000	0.000
59	B	1058	ASP	-1	-0.823	-0.906	52.923	-0.028	-0.028	0.000	0.000	0.000	0.000
60	B	1059	LEU	0	0.052	0.027	48.723	0.000	0.000	0.000	0.000	0.000	0.000
61	B	1060	THR	0	-0.002	-0.005	51.489	-0.001	-0.001	0.000	0.000	0.000	0.000
62	B	1061	LYS	1	0.985	0.999	53.191	0.025	0.025	0.000	0.000	0.000	0.000
63	B	1062	TRP	0	-0.002	0.001	43.529	0.000	0.000	0.000	0.000	0.000	0.000
64	B	1063	MET	0	-0.008	0.012	47.717	-0.001	-0.001	0.000	0.000	0.000	0.000
65	B	1064	GLU	-1	-0.864	-0.932	49.336	-0.030	-0.030	0.000	0.000	0.000	0.000
66	B	1065	THR	0	-0.061	-0.045	48.341	0.001	0.001	0.000	0.000	0.000	0.000
67	B	1066	THR	0	-0.024	0.001	43.885	0.000	0.000	0.000	0.000	0.000	0.000
68	B	1067	ILE	0	-0.009	-0.003	45.625	-0.002	-0.002	0.000	0.000	0.000	0.000
69	B	1068	LYS	1	0.851	0.921	47.306	0.029	0.029	0.000	0.000	0.000	0.000
70	B	1069	SER	0	-0.029	-0.032	45.078	-0.001	-0.001	0.000	0.000	0.000	0.000
71	B	1070	ILE	0	0.038	0.020	41.215	-0.001	-0.001	0.000	0.000	0.000	0.000
72	B	1071	SER	0	-0.014	-0.023	43.162	0.000	0.000	0.000	0.000	0.000	0.000
73	B	1072	GLU	-1	-0.896	-0.926	45.371	-0.030	-0.030	0.000	0.000	0.000	0.000
74	B	1073	ASN	0	-0.118	-0.071	41.590	0.003	0.003	0.000	0.000	0.000	0.000
75	B	1074	GLU	-1	-0.813	-0.869	38.112	-0.060	-0.060	0.000	0.000	0.000	0.000
76	B	1075	SER	0	0.013	0.013	41.408	0.000	0.000	0.000	0.000	0.000	0.000
77	B	1076	SER	0	-0.139	-0.089	39.228	-0.001	-0.001	0.000	0.000	0.000	0.000
78	B	1077	THR	0	-0.027	-0.027	39.527	-0.003	-0.003	0.000	0.000	0.000	0.000
79	B	1078	ASP	-1	-0.769	-0.843	41.079	-0.055	-0.055	0.000	0.000	0.000	0.000
80	B	1079	MET	0	-0.015	0.007	43.182	-0.002	-0.002	0.000	0.000	0.000	0.000
81	B	1080	THR	0	-0.020	-0.029	45.584	0.002	0.002	0.000	0.000	0.000	0.000
82	B	1081	ILE	0	0.012	0.005	41.822	0.002	0.002	0.000	0.000	0.000	0.000
83	B	1082	TRP	0	0.036	0.017	41.080	0.002	0.002	0.000	0.000	0.000	0.000
84	B	1083	GLN	0	0.058	0.017	46.524	0.001	0.001	0.000	0.000	0.000	0.000
85	B	1084	LEU	0	0.008	0.016	48.447	0.002	0.002	0.000	0.000	0.000	0.000
86	B	1085	LEU	0	-0.027	-0.009	45.499	0.002	0.002	0.000	0.000	0.000	0.000
87	B	1086	GLU	-1	-0.882	-0.954	49.890	-0.037	-0.037	0.000	0.000	0.000	0.000
88	B	1087	MET	0	-0.041	-0.023	51.978	0.002	0.002	0.000	0.000	0.000	0.000
89	B	1088	LYS	1	0.861	0.920	52.109	0.046	0.046	0.000	0.000	0.000	0.000
90	B	1089	LEU	0	-0.009	0.012	51.911	0.001	0.001	0.000	0.000	0.000	0.000
91	B	1090	ASN	0	-0.040	-0.044	54.577	0.003	0.003	0.000	0.000	0.000	0.000
92	B	1091	ASP	-1	-0.862	-0.914	57.562	-0.031	-0.031	0.000	0.000	0.000	0.000
93	B	1092	LYS	1	0.831	0.908	58.719	0.031	0.031	0.000	0.000	0.000	0.000
94	B	1093	VAL	0	-0.031	-0.018	56.614	-0.001	-0.001	0.000	0.000	0.000	0.000
95	B	1094	ASN	0	0.052	0.016	59.528	0.000	0.000	0.000	0.000	0.000	0.000
96	B	1095	TRP	0	0.056	0.019	56.369	-0.002	-0.002	0.000	0.000	0.000	0.000
97	B	1096	LYS	1	0.865	0.932	58.901	0.031	0.031	0.000	0.000	0.000	0.000
98	B	1097	ASN	0	-0.021	-0.009	58.465	0.000	0.000	0.000	0.000	0.000	0.000
99	B	1098	ILE	0	0.014	0.005	53.448	-0.001	-0.001	0.000	0.000	0.000	0.000
100	B	1099	SER	0	-0.051	-0.033	54.518	-0.001	-0.001	0.000	0.000	0.000	0.000
101	B	1100	LYS	1	0.809	0.903	55.589	0.033	0.033	0.000	0.000	0.000	0.000
102	B	1101	LEU	0	-0.050	-0.008	50.569	0.000	0.000	0.000	0.000	0.000	0.000
103	B	1102	LEU	0	-0.073	-0.024	49.653	-0.002	-0.002	0.000	0.000	0.000	0.000
104	B	1103	TYR	0	-0.024	-0.063	51.225	-0.002	-0.002	0.000	0.000	0.000	0.000
105	B	1104	ASN	0	0.017	-0.009	53.831	0.002	0.002	0.000	0.000	0.000	0.000
106	B	1105	SER	0	0.044	0.000	56.382	0.000	0.000	0.000	0.000	0.000	0.000
107	B	1106	ASP	-1	-0.837	-0.906	59.551	-0.031	-0.031	0.000	0.000	0.000	0.000
108	B	1107	GLU	-1	-0.823	-0.877	55.822	-0.037	-0.037	0.000	0.000	0.000	0.000
109	B	1108	LEU	0	0.014	0.000	58.810	0.001	0.001	0.000	0.000	0.000	0.000
110	B	1109	LEU	0	-0.016	0.001	62.004	0.001	0.001	0.000	0.000	0.000	0.000
111	B	1110	MET	0	0.013	0.007	63.205	0.001	0.001	0.000	0.000	0.000	0.000
112	B	1111	TYR	0	-0.038	-0.005	63.299	0.001	0.001	0.000	0.000	0.000	0.000
113	B	1112	LEU	0	-0.001	-0.014	65.193	0.001	0.001	0.000	0.000	0.000	0.000
114	B	1113	SER	0	-0.084	-0.031	67.885	0.001	0.001	0.000	0.000	0.000	0.000
115	B	1114	GLN	0	-0.055	-0.017	65.666	0.001	0.001	0.000	0.000	0.000	0.000
116	B	1115	PRO	0	-0.013	-0.016	70.886	0.000	0.000	0.000	0.000	0.000	0.000
117	B	1116	PHE	0	0.047	0.027	70.216	0.000	0.000	0.000	0.000	0.000	0.000
118	B	1117	PRO	0	-0.020	-0.019	73.566	0.001	0.001	0.000	0.000	0.000	0.000
119	B	1118	ASN	0	-0.052	-0.018	76.333	-0.001	-0.001	0.000	0.000	0.000	0.000
120	B	1119	GLY	0	-0.010	-0.010	78.867	0.001	0.001	0.000	0.000	0.000	0.000
121	B	1120	ASP	-1	-0.920	-0.955	80.143	-0.021	-0.021	0.000	0.000	0.000	0.000
122	B	1121	MET	0	-0.044	-0.026	74.975	-0.001	-0.001	0.000	0.000	0.000	0.000
123	B	1122	ILE	0	-0.005	0.011	77.399	0.000	0.000	0.000	0.000	0.000	0.000
124	B	1123	PRO	0	-0.006	-0.019	78.647	-0.001	-0.001	0.000	0.000	0.000	0.000
125	B	1124	ASN	0	0.001	0.004	74.289	0.000	0.000	0.000	0.000	0.000	0.000
126	B	1125	ALA	0	0.020	0.014	74.244	-0.001	-0.001	0.000	0.000	0.000	0.000
127	B	1126	TYR	0	-0.017	-0.008	74.122	0.001	0.001	0.000	0.000	0.000	0.000
128	B	1127	ARG	1	0.954	0.973	77.645	0.023	0.023	0.000	0.000	0.000	0.000
129	B	1128	LEU	0	-0.038	-0.014	79.469	0.000	0.000	0.000	0.000	0.000	0.000
130	B	1129	ASP	-1	-0.751	-0.852	82.279	-0.021	-0.021	0.000	0.000	0.000	0.000
131	B	1130	ILE	0	0.056	0.020	85.868	0.000	0.000	0.000	0.000	0.000	0.000
132	B	1131	ASN	0	-0.045	-0.038	88.123	0.000	0.000	0.000	0.000	0.000	0.000
133	B	1132	CYS	0	-0.054	-0.042	82.797	0.000	0.000	0.000	0.000	0.000	0.000
134	B	1133	GLN	0	0.018	0.011	84.227	0.000	0.000	0.000	0.000	0.000	0.000
135	B	1134	MET	0	-0.008	-0.004	85.469	0.000	0.000	0.000	0.000	0.000	0.000
136	B	1135	ARG	1	0.932	0.975	83.078	0.023	0.023	0.000	0.000	0.000	0.000
137	B	1136	VAL	0	0.024	0.014	80.675	0.000	0.000	0.000	0.000	0.000	0.000
138	B	1137	LEU	0	-0.012	0.006	83.164	0.000	0.000	0.000	0.000	0.000	0.000
139	B	1138	ALA	0	0.046	0.019	85.920	0.000	0.000	0.000	0.000	0.000	0.000
140	B	1139	PHE	0	-0.030	-0.017	81.586	0.000	0.000	0.000	0.000	0.000	0.000
141	B	1140	LEU	0	-0.013	-0.005	79.605	0.000	0.000	0.000	0.000	0.000	0.000
142	B	1141	GLN	0	-0.039	-0.026	83.103	0.000	0.000	0.000	0.000	0.000	0.000
143	B	1142	THR	0	-0.059	-0.034	85.127	0.000	0.000	0.000	0.000	0.000	0.000
144	B	1143	GLY	0	0.008	0.013	81.789	0.000	0.000	0.000	0.000	0.000	0.000
145	B	1144	ASN	0	0.003	0.008	78.857	-0.001	-0.001	0.000	0.000	0.000	0.000
146	B	1145	HIS	0	0.066	0.005	76.023	0.000	0.000	0.000	0.000	0.000	0.000
147	B	1146	ASP	-1	-0.802	-0.896	72.161	-0.032	-0.032	0.000	0.000	0.000	0.000
148	B	1147	GLU	-1	-0.848	-0.887	75.129	-0.028	-0.028	0.000	0.000	0.000	0.000
149	B	1148	ALA	0	-0.005	-0.001	77.944	0.000	0.000	0.000	0.000	0.000	0.000
150	B	1149	LEU	0	0.009	0.010	70.664	0.000	0.000	0.000	0.000	0.000	0.000
151	B	1150	ARG	1	0.835	0.890	73.264	0.029	0.029	0.000	0.000	0.000	0.000
152	B	1151	LEU	0	-0.050	-0.016	74.922	0.000	0.000	0.000	0.000	0.000	0.000
153	B	1152	ALA	0	0.031	0.017	75.835	0.000	0.000	0.000	0.000	0.000	0.000
154	B	1153	LEU	0	0.040	0.014	70.111	0.000	0.000	0.000	0.000	0.000	0.000
155	B	1154	SER	0	-0.099	-0.048	73.694	0.000	0.000	0.000	0.000	0.000	0.000
156	B	1155	LYS	1	0.863	0.920	75.572	0.026	0.026	0.000	0.000	0.000	0.000
157	B	1156	ARG	1	0.864	0.922	69.519	0.031	0.031	0.000	0.000	0.000	0.000
158	B	1157	ASP	-1	-0.769	-0.871	74.367	-0.026	-0.026	0.000	0.000	0.000	0.000
159	B	1158	TYR	0	0.019	-0.039	69.564	0.000	0.000	0.000	0.000	0.000	0.000
160	B	1159	ALA	0	0.003	0.023	73.198	0.000	0.000	0.000	0.000	0.000	0.000
161	B	1160	ILE	0	-0.008	-0.021	75.600	0.000	0.000	0.000	0.000	0.000	0.000
162	B	1161	ALA	0	0.004	0.004	72.565	0.000	0.000	0.000	0.000	0.000	0.000
163	B	1162	LEU	0	0.004	0.010	69.055	-0.001	-0.001	0.000	0.000	0.000	0.000
164	B	1163	LEU	0	-0.014	-0.004	72.727	0.000	0.000	0.000	0.000	0.000	0.000
165	B	1164	VAL	0	-0.003	-0.001	75.492	0.000	0.000	0.000	0.000	0.000	0.000
166	B	1165	GLY	0	0.043	0.009	71.667	0.000	0.000	0.000	0.000	0.000	0.000
167	B	1166	SER	0	-0.080	-0.049	71.512	-0.001	-0.001	0.000	0.000	0.000	0.000
168	B	1167	LEU	0	-0.052	-0.020	72.782	0.000	0.000	0.000	0.000	0.000	0.000
169	B	1168	MET	0	-0.075	-0.012	71.540	0.000	0.000	0.000	0.000	0.000	0.000
170	B	1169	GLY	0	0.021	0.021	68.678	-0.001	-0.001	0.000	0.000	0.000	0.000
171	B	1170	LYS	1	0.930	0.947	60.800	0.042	0.042	0.000	0.000	0.000	0.000
172	B	1171	ASP	-1	-0.893	-0.939	63.173	-0.040	-0.040	0.000	0.000	0.000	0.000
173	B	1172	ARG	1	0.879	0.905	64.584	0.033	0.033	0.000	0.000	0.000	0.000
174	B	1173	TRP	0	0.028	0.018	65.811	0.001	0.001	0.000	0.000	0.000	0.000
175	B	1174	SER	0	-0.004	-0.017	60.785	0.000	0.000	0.000	0.000	0.000	0.000
176	B	1175	GLU	-1	-0.850	-0.905	63.538	-0.036	-0.036	0.000	0.000	0.000	0.000
177	B	1176	VAL	0	0.017	0.007	64.489	0.000	0.000	0.000	0.000	0.000	0.000
178	B	1177	ILE	0	-0.001	0.001	63.355	0.000	0.000	0.000	0.000	0.000	0.000
179	B	1178	GLN	0	-0.043	-0.021	59.675	-0.001	-0.001	0.000	0.000	0.000	0.000
180	B	1179	LYS	1	0.832	0.900	63.030	0.036	0.036	0.000	0.000	0.000	0.000
181	B	1180	TYR	0	-0.042	-0.024	65.875	0.000	0.000	0.000	0.000	0.000	0.000
182	B	1181	LEU	0	-0.066	-0.027	61.855	0.000	0.000	0.000	0.000	0.000	0.000
183	B	1182	TYR	0	-0.017	-0.017	56.934	0.000	0.000	0.000	0.000	0.000	0.000
184	B	1183	GLU	-1	-0.846	-0.888	63.088	-0.035	-0.035	0.000	0.000	0.000	0.000
185	B	1184	GLY	0	-0.021	0.002	65.835	0.000	0.000	0.000	0.000	0.000	0.000
186	B	1185	PHE	0	0.007	-0.011	66.473	0.001	0.001	0.000	0.000	0.000	0.000
187	B	1186	THR	0	0.016	0.017	61.776	0.000	0.000	0.000	0.000	0.000	0.000
188	B	1187	ALA	0	-0.050	-0.019	63.038	-0.001	-0.001	0.000	0.000	0.000	0.000
189	B	1188	GLY	0	0.016	0.025	62.701	0.001	0.001	0.000	0.000	0.000	0.000
190	B	1189	PRO	0	-0.033	-0.028	58.789	-0.001	-0.001	0.000	0.000	0.000	0.000
191	B	1190	ASN	0	-0.030	-0.011	56.215	-0.002	-0.002	0.000	0.000	0.000	0.000
192	B	1191	ASP	-1	-0.813	-0.914	55.335	-0.038	-0.038	0.000	0.000	0.000	0.000
193	B	1192	GLN	0	-0.042	-0.035	57.779	-0.001	-0.001	0.000	0.000	0.000	0.000
194	B	1193	LYS	1	0.802	0.894	51.848	0.051	0.051	0.000	0.000	0.000	0.000
195	B	1194	GLU	-1	-0.760	-0.883	52.951	-0.049	-0.049	0.000	0.000	0.000	0.000
196	B	1195	LEU	0	-0.017	0.003	55.911	0.000	0.000	0.000	0.000	0.000	0.000
197	B	1196	ALA	0	0.021	0.020	59.235	0.000	0.000	0.000	0.000	0.000	0.000
198	B	1197	HIS	0	-0.023	-0.019	54.189	0.000	0.000	0.000	0.000	0.000	0.000
199	B	1198	PHE	0	-0.016	-0.009	56.322	-0.001	-0.001	0.000	0.000	0.000	0.000
200	B	1199	LEU	0	-0.001	-0.004	57.337	0.000	0.000	0.000	0.000	0.000	0.000
201	B	1200	LEU	0	-0.002	0.009	57.420	0.001	0.001	0.000	0.000	0.000	0.000
202	B	1201	LEU	0	-0.005	0.003	53.598	0.000	0.000	0.000	0.000	0.000	0.000
203	B	1202	ILE	0	0.017	0.004	57.614	0.000	0.000	0.000	0.000	0.000	0.000
204	B	1203	PHE	0	-0.001	-0.016	60.215	0.001	0.001	0.000	0.000	0.000	0.000
205	B	1204	GLN	0	0.019	0.021	59.078	0.001	0.001	0.000	0.000	0.000	0.000
206	B	1205	VAL	0	-0.013	-0.011	56.755	0.000	0.000	0.000	0.000	0.000	0.000
207	B	1206	PHE	0	-0.026	-0.016	59.547	0.000	0.000	0.000	0.000	0.000	0.000
208	B	1207	VAL	0	-0.026	-0.006	62.504	0.001	0.001	0.000	0.000	0.000	0.000
209	B	1208	GLY	0	0.019	0.015	60.738	0.000	0.000	0.000	0.000	0.000	0.000
210	B	1209	ASN	0	-0.053	-0.033	59.509	-0.001	-0.001	0.000	0.000	0.000	0.000
211	B	1210	SER	0	0.024	0.017	55.604	-0.001	-0.001	0.000	0.000	0.000	0.000
212	B	1211	LYS	1	0.786	0.861	51.737	0.055	0.055	0.000	0.000	0.000	0.000
213	B	1212	MET	0	0.013	0.024	53.758	-0.001	-0.001	0.000	0.000	0.000	0.000
214	B	1213	ALA	0	0.033	0.008	54.691	-0.001	-0.001	0.000	0.000	0.000	0.000
215	B	1214	ILE	0	-0.010	0.017	49.484	-0.001	-0.001	0.000	0.000	0.000	0.000
216	B	1215	LYS	1	0.790	0.862	49.041	0.059	0.059	0.000	0.000	0.000	0.000
217	B	1216	SER	0	-0.042	-0.021	50.387	-0.002	-0.002	0.000	0.000	0.000	0.000
218	B	1217	PHE	0	0.057	0.036	48.048	-0.001	-0.001	0.000	0.000	0.000	0.000
219	B	1218	TYR	0	-0.025	-0.021	44.068	-0.003	-0.003	0.000	0.000	0.000	0.000
220	B	1219	THR	0	-0.085	-0.045	45.799	-0.002	-0.002	0.000	0.000	0.000	0.000
221	B	1220	ASN	0	0.032	0.018	48.273	-0.002	-0.002	0.000	0.000	0.000	0.000
222	B	1221	ASN	0	0.037	0.017	42.234	0.000	0.000	0.000	0.000	0.000	0.000
223	B	1222	GLU	-1	-0.816	-0.889	45.722	-0.056	-0.056	0.000	0.000	0.000	0.000
224	B	1223	THR	0	-0.006	-0.012	48.232	0.000	0.000	0.000	0.000	0.000	0.000
225	B	1224	SER	0	-0.001	-0.009	44.301	-0.001	-0.001	0.000	0.000	0.000	0.000
226	B	1225	GLN	0	-0.001	-0.002	41.780	-0.004	-0.004	0.000	0.000	0.000	0.000
227	B	1226	TRP	0	0.093	0.045	45.204	0.000	0.000	0.000	0.000	0.000	0.000
228	B	1227	ALA	0	0.037	0.017	47.889	0.001	0.001	0.000	0.000	0.000	0.000
229	B	1228	SER	0	-0.076	-0.057	42.910	-0.001	-0.001	0.000	0.000	0.000	0.000
230	B	1229	GLU	-1	-0.913	-0.941	44.296	-0.065	-0.065	0.000	0.000	0.000	0.000
231	B	1230	ASN	0	-0.045	-0.029	45.550	0.003	0.003	0.000	0.000	0.000	0.000
232	B	1231	TRP	0	0.043	0.016	44.235	0.003	0.003	0.000	0.000	0.000	0.000
233	B	1232	LYS	1	0.837	0.905	45.627	0.057	0.057	0.000	0.000	0.000	0.000
234	B	1233	SER	0	0.055	0.024	50.077	0.001	0.001	0.000	0.000	0.000	0.000
235	B	1234	ILE	0	-0.005	0.002	50.468	0.002	0.002	0.000	0.000	0.000	0.000
236	B	1235	VAL	0	0.007	-0.007	50.479	0.002	0.002	0.000	0.000	0.000	0.000
237	B	1236	ALA	0	-0.001	0.012	53.658	0.002	0.002	0.000	0.000	0.000	0.000
238	B	1237	ALA	0	0.026	0.023	55.737	0.002	0.002	0.000	0.000	0.000	0.000
239	B	1238	VAL	0	0.001	0.012	56.457	0.001	0.001	0.000	0.000	0.000	0.000
240	B	1239	LEU	0	-0.008	-0.022	54.507	0.001	0.001	0.000	0.000	0.000	0.000
241	B	1240	ILE	0	-0.042	-0.020	58.735	0.001	0.001	0.000	0.000	0.000	0.000
242	B	1241	ASN	0	-0.044	-0.035	61.509	0.002	0.002	0.000	0.000	0.000	0.000
243	B	1242	ILE	0	-0.030	0.005	59.202	0.000	0.000	0.000	0.000	0.000	0.000
244	B	1243	PRO	0	-0.027	-0.021	63.581	0.001	0.001	0.000	0.000	0.000	0.000
245	B	1244	GLU	-1	-0.792	-0.876	65.400	-0.032	-0.032	0.000	0.000	0.000	0.000
246	B	1245	ASN	0	-0.035	-0.019	67.662	0.001	0.001	0.000	0.000	0.000	0.000
247	B	1246	ASN	0	-0.034	-0.015	68.336	-0.001	-0.001	0.000	0.000	0.000	0.000
248	B	1247	GLU	-1	-0.906	-0.953	69.642	-0.025	-0.025	0.000	0.000	0.000	0.000
249	B	1248	ASP	-1	-0.928	-0.955	66.415	-0.030	-0.030	0.000	0.000	0.000	0.000
250	B	1249	PRO	0	-0.020	-0.022	64.170	-0.001	-0.001	0.000	0.000	0.000	0.000
251	B	1250	LEU	0	-0.035	-0.024	59.268	-0.001	-0.001	0.000	0.000	0.000	0.000
252	B	1251	LEU	0	-0.029	0.000	60.425	-0.002	-0.002	0.000	0.000	0.000	0.000
253	B	1252	ILE	0	-0.002	0.005	55.862	0.000	0.000	0.000	0.000	0.000	0.000
254	B	1253	PRO	0	0.031	0.017	60.119	0.000	0.000	0.000	0.000	0.000	0.000
255	B	1254	PRO	0	0.035	0.008	59.750	-0.001	-0.001	0.000	0.000	0.000	0.000
256	B	1255	VAL	0	0.034	0.031	58.617	-0.002	-0.002	0.000	0.000	0.000	0.000
257	B	1256	VAL	0	0.028	0.007	57.105	-0.001	-0.001	0.000	0.000	0.000	0.000
258	B	1257	LEU	0	0.006	0.010	53.861	-0.002	-0.002	0.000	0.000	0.000	0.000
259	B	1258	GLU	-1	-0.931	-0.975	53.911	-0.047	-0.047	0.000	0.000	0.000	0.000
260	B	1259	PHE	0	0.018	-0.006	53.164	-0.002	-0.002	0.000	0.000	0.000	0.000
261	B	1260	LEU	0	-0.009	-0.004	51.517	-0.002	-0.002	0.000	0.000	0.000	0.000
262	B	1261	ILE	0	0.012	0.011	48.880	-0.003	-0.003	0.000	0.000	0.000	0.000
263	B	1262	GLU	-1	-0.733	-0.859	48.255	-0.063	-0.063	0.000	0.000	0.000	0.000
264	B	1263	PHE	0	-0.021	-0.002	48.052	-0.003	-0.003	0.000	0.000	0.000	0.000
265	B	1264	GLY	0	0.067	0.038	45.671	-0.003	-0.003	0.000	0.000	0.000	0.000
266	B	1265	ILE	0	-0.029	-0.007	43.921	-0.005	-0.005	0.000	0.000	0.000	0.000
267	B	1266	PHE	0	-0.008	-0.006	43.105	-0.004	-0.004	0.000	0.000	0.000	0.000
268	B	1267	LEU	0	0.006	-0.006	42.846	-0.004	-0.004	0.000	0.000	0.000	0.000
269	B	1268	THR	0	-0.050	-0.034	38.806	-0.004	-0.004	0.000	0.000	0.000	0.000
270	B	1269	LYS	1	0.786	0.874	38.481	0.087	0.087	0.000	0.000	0.000	0.000
271	B	1270	LYS	1	0.838	0.924	38.484	0.076	0.076	0.000	0.000	0.000	0.000
272	B	1271	GLY	0	0.020	0.019	36.270	-0.002	-0.002	0.000	0.000	0.000	0.000
273	B	1272	LEU	0	-0.016	0.003	36.588	-0.002	-0.002	0.000	0.000	0.000	0.000
274	B	1273	THR	0	0.036	-0.001	35.823	0.006	0.006	0.000	0.000	0.000	0.000
275	B	1274	ALA	0	0.041	0.039	38.759	0.003	0.003	0.000	0.000	0.000	0.000
276	B	1275	ALA	0	0.026	0.026	40.322	0.004	0.004	0.000	0.000	0.000	0.000
277	B	1276	ALA	0	0.003	0.003	41.851	0.003	0.003	0.000	0.000	0.000	0.000
278	B	1277	SER	0	0.001	-0.015	40.908	0.002	0.002	0.000	0.000	0.000	0.000
279	B	1278	THR	0	-0.039	-0.027	43.585	0.004	0.004	0.000	0.000	0.000	0.000
280	B	1279	LEU	0	-0.007	-0.006	46.267	0.003	0.003	0.000	0.000	0.000	0.000
281	B	1280	PHE	0	0.019	0.012	43.127	0.003	0.003	0.000	0.000	0.000	0.000
282	B	1281	ILE	0	0.006	0.013	45.156	0.002	0.002	0.000	0.000	0.000	0.000
283	B	1282	ILE	0	-0.056	-0.032	49.078	0.003	0.003	0.000	0.000	0.000	0.000
284	B	1283	GLY	0	-0.015	-0.014	51.342	0.002	0.002	0.000	0.000	0.000	0.000
285	B	1284	ASN	0	-0.022	-0.003	51.962	0.001	0.001	0.000	0.000	0.000	0.000
286	B	1285	VAL	0	0.025	0.024	48.081	0.001	0.001	0.000	0.000	0.000	0.000
287	B	1286	PRO	0	-0.005	-0.010	48.895	-0.001	-0.001	0.000	0.000	0.000	0.000
288	B	1287	LEU	0	0.004	0.029	42.656	-0.001	-0.001	0.000	0.000	0.000	0.000
289	B	1288	SER	0	-0.097	-0.085	44.097	0.002	0.002	0.000	0.000	0.000	0.000
290	B	1289	ASN	0	-0.022	-0.034	41.098	-0.006	-0.006	0.000	0.000	0.000	0.000
291	B	1290	GLU	-1	-0.852	-0.892	42.267	-0.068	-0.068	0.000	0.000	0.000	0.000
292	B	1291	PRO	0	-0.006	-0.012	43.725	0.000	0.000	0.000	0.000	0.000	0.000
293	B	1292	VAL	0	-0.026	-0.006	45.051	0.003	0.003	0.000	0.000	0.000	0.000
294	B	1293	MET	0	-0.035	-0.014	47.460	0.004	0.004	0.000	0.000	0.000	0.000
295	B	1294	ALA	0	0.017	0.010	48.101	-0.002	-0.002	0.000	0.000	0.000	0.000
296	B	1295	ASP	-1	-0.838	-0.886	49.073	-0.061	-0.061	0.000	0.000	0.000	0.000
297	B	1296	SER	0	-0.023	-0.023	44.953	-0.002	-0.002	0.000	0.000	0.000	0.000
298	B	1297	ASP	-1	-0.802	-0.879	39.689	-0.090	-0.090	0.000	0.000	0.000	0.000
299	B	1298	VAL	0	-0.022	-0.003	40.809	-0.003	-0.003	0.000	0.000	0.000	0.000
300	B	1299	ILE	0	0.017	0.024	39.162	0.004	0.004	0.000	0.000	0.000	0.000
301	B	1300	PHE	0	-0.019	-0.018	40.988	-0.002	-0.002	0.000	0.000	0.000	0.000
302	B	1301	GLU	-1	-0.910	-0.955	36.010	-0.098	-0.098	0.000	0.000	0.000	0.000
303	B	1302	SER	0	-0.026	-0.032	37.412	0.001	0.001	0.000	0.000	0.000	0.000
304	B	1303	ILE	0	-0.044	-0.022	39.917	-0.001	-0.001	0.000	0.000	0.000	0.000
305	B	1304	GLY	0	0.032	0.024	37.516	0.000	0.000	0.000	0.000	0.000	0.000
306	B	1305	ASN	0	0.009	0.001	30.103	-0.001	-0.001	0.000	0.000	0.000	0.000
307	B	1306	MET	0	0.092	0.055	34.087	0.003	0.003	0.000	0.000	0.000	0.000
308	B	1307	ASN	0	-0.064	-0.032	29.772	0.002	0.002	0.000	0.000	0.000	0.000
309	B	1308	THR	0	-0.043	-0.012	32.001	0.002	0.002	0.000	0.000	0.000	0.000
310	B	1309	PHE	0	0.023	-0.006	31.994	0.003	0.003	0.000	0.000	0.000	0.000
311	B	1310	GLU	-1	-0.830	-0.927	35.939	-0.072	-0.072	0.000	0.000	0.000	0.000
312	B	1311	SER	0	0.017	0.022	36.791	0.003	0.003	0.000	0.000	0.000	0.000
313	B	1312	ILE	0	-0.007	0.002	35.002	0.004	0.004	0.000	0.000	0.000	0.000
314	B	1313	LEU	0	-0.044	-0.020	39.171	0.004	0.004	0.000	0.000	0.000	0.000
315	B	1314	TRP	0	0.013	-0.014	39.662	0.002	0.002	0.000	0.000	0.000	0.000
316	B	1315	ASP	-1	-0.712	-0.835	40.230	-0.070	-0.070	0.000	0.000	0.000	0.000
317	B	1316	GLU	-1	-0.757	-0.869	43.463	-0.048	-0.048	0.000	0.000	0.000	0.000
318	B	1317	ILE	0	-0.014	-0.022	45.332	0.003	0.003	0.000	0.000	0.000	0.000
319	B	1318	TYR	0	-0.019	-0.022	46.528	0.003	0.003	0.000	0.000	0.000	0.000
320	B	1319	GLU	-1	-0.808	-0.902	46.977	-0.052	-0.052	0.000	0.000	0.000	0.000
321	B	1320	TYR	0	-0.049	-0.039	48.973	0.003	0.003	0.000	0.000	0.000	0.000
322	B	1321	ILE	0	-0.009	0.008	50.444	0.002	0.002	0.000	0.000	0.000	0.000
323	B	1322	PHE	0	0.019	0.000	51.310	0.002	0.002	0.000	0.000	0.000	0.000
324	B	1323	SER	0	-0.144	-0.082	53.140	0.002	0.002	0.000	0.000	0.000	0.000
325	B	1324	TYR	0	0.019	0.013	54.862	0.002	0.002	0.000	0.000	0.000	0.000
326	B	1325	ASP	-1	-0.778	-0.849	57.212	-0.036	-0.036	0.000	0.000	0.000	0.000
327	B	1326	PRO	0	0.025	0.007	58.065	-0.001	-0.001	0.000	0.000	0.000	0.000
328	B	1327	LYS	1	0.829	0.888	59.305	0.037	0.037	0.000	0.000	0.000	0.000
329	B	1328	PHE	0	0.011	0.024	49.753	0.000	0.000	0.000	0.000	0.000	0.000
330	B	1329	LYS	1	0.758	0.856	53.389	0.039	0.039	0.000	0.000	0.000	0.000
331	B	1330	GLY	0	0.017	0.024	49.422	0.000	0.000	0.000	0.000	0.000	0.000
332	B	1331	PHE	0	0.033	0.021	45.356	0.000	0.000	0.000	0.000	0.000	0.000
333	B	1332	SER	0	-0.014	-0.032	44.642	-0.001	-0.001	0.000	0.000	0.000	0.000
334	B	1333	SER	0	0.034	0.036	40.934	0.000	0.000	0.000	0.000	0.000	0.000
335	B	1334	ILE	0	0.056	0.035	39.828	-0.004	-0.004	0.000	0.000	0.000	0.000
336	B	1335	LEU	0	-0.045	-0.019	40.545	0.001	0.001	0.000	0.000	0.000	0.000
337	B	1336	PRO	0	0.028	-0.001	36.183	0.001	0.001	0.000	0.000	0.000	0.000
338	B	1337	GLN	0	0.030	-0.006	36.336	-0.004	-0.004	0.000	0.000	0.000	0.000
339	B	1338	LYS	1	0.801	0.895	37.408	0.055	0.055	0.000	0.000	0.000	0.000
340	B	1339	ILE	0	-0.022	-0.009	35.968	0.003	0.003	0.000	0.000	0.000	0.000
341	B	1340	TYR	0	-0.022	-0.022	30.551	0.000	0.000	0.000	0.000	0.000	0.000
342	B	1341	HIS	0	0.021	0.013	34.793	-0.002	-0.002	0.000	0.000	0.000	0.000
343	B	1342	ALA	0	-0.001	-0.007	37.325	0.002	0.002	0.000	0.000	0.000	0.000
344	B	1343	SER	0	-0.025	-0.025	32.058	0.003	0.003	0.000	0.000	0.000	0.000
345	B	1344	LEU	0	0.039	0.025	31.269	0.002	0.002	0.000	0.000	0.000	0.000
346	B	1345	LEU	0	-0.051	-0.011	34.145	0.004	0.004	0.000	0.000	0.000	0.000
347	B	1346	GLN	0	0.053	0.026	33.836	0.006	0.006	0.000	0.000	0.000	0.000
348	B	1347	GLU	-1	-0.837	-0.878	30.010	-0.083	-0.083	0.000	0.000	0.000	0.000
349	B	1348	GLN	0	-0.055	-0.033	32.438	0.002	0.002	0.000	0.000	0.000	0.000
350	B	1349	GLY	0	-0.001	0.000	34.882	0.004	0.004	0.000	0.000	0.000	0.000
351	B	1350	LEU	0	-0.012	0.006	37.231	0.004	0.004	0.000	0.000	0.000	0.000
352	B	1351	ASN	0	0.037	0.005	38.272	-0.001	-0.001	0.000	0.000	0.000	0.000
353	B	1352	SER	0	-0.009	0.009	41.115	-0.001	-0.001	0.000	0.000	0.000	0.000
354	B	1353	LEU	0	-0.027	-0.012	42.323	0.002	0.002	0.000	0.000	0.000	0.000
355	B	1354	GLY	0	0.076	0.028	40.548	-0.001	-0.001	0.000	0.000	0.000	0.000
356	B	1355	THR	0	0.021	-0.002	41.400	-0.001	-0.001	0.000	0.000	0.000	0.000
357	B	1356	LYS	1	0.873	0.938	44.132	0.032	0.032	0.000	0.000	0.000	0.000
358	B	1357	TYR	0	0.007	-0.022	42.424	0.001	0.001	0.000	0.000	0.000	0.000
359	B	1358	THR	0	0.054	0.026	40.853	-0.001	-0.001	0.000	0.000	0.000	0.000
360	B	1359	ASP	-1	-0.903	-0.933	43.628	-0.036	-0.036	0.000	0.000	0.000	0.000
361	B	1360	TYR	0	-0.031	-0.021	46.240	0.000	0.000	0.000	0.000	0.000	0.000
362	B	1361	LEU	0	0.056	0.038	41.524	0.000	0.000	0.000	0.000	0.000	0.000
363	B	1362	SER	0	0.027	0.004	45.554	-0.001	-0.001	0.000	0.000	0.000	0.000
364	B	1363	SER	0	-0.145	-0.085	46.943	0.001	0.001	0.000	0.000	0.000	0.000
365	B	1364	SER	0	0.042	0.011	46.871	0.001	0.001	0.000	0.000	0.000	0.000
366	B	1365	VAL	0	0.030	0.014	43.474	0.000	0.000	0.000	0.000	0.000	0.000
367	B	1366	ARG	1	0.880	0.915	46.816	0.037	0.037	0.000	0.000	0.000	0.000
368	B	1367	LYS	1	0.933	0.976	49.850	0.039	0.039	0.000	0.000	0.000	0.000
369	B	1368	LEU	0	0.056	0.065	45.714	0.000	0.000	0.000	0.000	0.000	0.000
370	B	1369	PRO	0	0.051	0.015	49.254	0.002	0.002	0.000	0.000	0.000	0.000
371	B	1370	LYS	1	0.786	0.885	48.385	0.043	0.043	0.000	0.000	0.000	0.000
372	B	1371	LYS	1	0.880	0.928	47.113	0.051	0.051	0.000	0.000	0.000	0.000
373	B	1372	ASP	-1	-0.812	-0.878	45.545	-0.057	-0.057	0.000	0.000	0.000	0.000
374	B	1373	ILE	0	0.075	0.021	39.302	0.000	0.000	0.000	0.000	0.000	0.000
375	B	1374	LEU	0	0.060	0.036	40.607	-0.002	-0.002	0.000	0.000	0.000	0.000
376	B	1375	THR	0	-0.007	-0.008	41.536	-0.001	-0.001	0.000	0.000	0.000	0.000
377	B	1376	ILE	0	0.013	0.024	40.296	0.001	0.001	0.000	0.000	0.000	0.000
378	B	1377	ASN	0	-0.008	-0.003	36.589	-0.002	-0.002	0.000	0.000	0.000	0.000
379	B	1378	LEU	0	0.063	0.034	38.198	-0.001	-0.001	0.000	0.000	0.000	0.000
380	B	1379	THR	0	-0.031	-0.036	40.226	0.002	0.002	0.000	0.000	0.000	0.000
381	B	1380	ARG	1	0.783	0.880	33.332	0.090	0.090	0.000	0.000	0.000	0.000
382	B	1381	GLU	-1	-0.831	-0.906	33.692	-0.092	-0.092	0.000	0.000	0.000	0.000
383	B	1382	LEU	0	-0.014	0.001	36.570	0.000	0.000	0.000	0.000	0.000	0.000
384	B	1383	SER	0	-0.021	-0.027	39.316	0.004	0.004	0.000	0.000	0.000	0.000
385	B	1384	GLU	-1	-0.917	-0.938	32.851	-0.066	-0.066	0.000	0.000	0.000	0.000
386	B	1385	VAL	0	-0.010	-0.011	34.735	0.002	0.002	0.000	0.000	0.000	0.000
387	B	1386	ALA	0	-0.010	-0.017	36.715	0.003	0.003	0.000	0.000	0.000	0.000
388	B	1387	SER	0	-0.038	-0.021	37.212	0.004	0.004	0.000	0.000	0.000	0.000
389	B	1388	ARG	1	0.807	0.881	31.499	0.078	0.078	0.000	0.000	0.000	0.000
390	B	1389	LEU	0	-0.055	0.000	36.130	0.002	0.002	0.000	0.000	0.000	0.000
391	B	1390	SER	0	-0.081	-0.036	39.005	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:988:LEU)