FMO DATABASE

FMODB ID: 72LGK

Calculation Name: 1IHM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1IHM

Chain ID: A

ChEMBL ID:

UniProt ID: Q83884

Base Structure: X-ray

Registration Date: 2023-09-20

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	492
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8602025.674502
FMO2-HF: Nuclear repulsion	8416252.251131
FMO2-HF: Total energy	-185773.423371
FMO2-MP2: Total energy	-186313.838279

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:1029:ASP)

Summations of interaction energy for fragment #1(A:1029:ASP)

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.
78.638	80.162	0.001	-0.826	-0.699	0.003

Interaction energy analysis for fragmet #1(A:1029:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.957 / q_NPA : -0.977

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	1031	LEU	0	0.038	0.007	3.719	-0.015	1.548	0.002	-0.814	-0.752	0.003
4	A	1032	ALA	0	-0.020	0.001	6.426	-0.459	-0.459	0.000	0.000	0.000	0.000
5	A	1033	MET	0	-0.072	-0.049	7.814	-2.475	-2.475	0.000	0.000	0.000	0.000
6	A	1034	ASP	-1	-0.884	-0.921	10.528	20.499	20.499	0.000	0.000	0.000	0.000
7	A	1035	PRO	0	-0.041	-0.013	13.155	-0.375	-0.375	0.000	0.000	0.000	0.000
8	A	1036	VAL	0	-0.015	-0.002	15.003	-1.037	-1.037	0.000	0.000	0.000	0.000
9	A	1037	ALA	0	-0.011	-0.005	18.069	-0.141	-0.141	0.000	0.000	0.000	0.000
10	A	1038	GLY	0	0.049	0.015	21.437	0.040	0.040	0.000	0.000	0.000	0.000
11	A	1039	SER	0	0.023	-0.009	23.386	-0.171	-0.171	0.000	0.000	0.000	0.000
12	A	1040	SER	0	-0.036	-0.020	25.068	-0.308	-0.308	0.000	0.000	0.000	0.000
13	A	1041	THR	0	-0.018	0.006	26.051	-0.158	-0.158	0.000	0.000	0.000	0.000
14	A	1042	ALA	0	0.013	0.008	28.458	-0.295	-0.295	0.000	0.000	0.000	0.000
15	A	1043	VAL	0	0.006	0.018	30.692	-0.247	-0.247	0.000	0.000	0.000	0.000
16	A	1044	ALA	0	-0.029	-0.014	33.110	-0.231	-0.231	0.000	0.000	0.000	0.000
17	A	1045	THR	0	-0.009	-0.026	34.208	-0.084	-0.084	0.000	0.000	0.000	0.000
18	A	1046	ALA	0	-0.016	0.029	33.795	-0.158	-0.158	0.000	0.000	0.000	0.000
19	A	1047	GLY	0	-0.014	-0.011	35.841	-0.094	-0.094	0.000	0.000	0.000	0.000
20	A	1048	GLN	0	0.005	0.007	36.695	-0.026	-0.026	0.000	0.000	0.000	0.000
21	A	1049	VAL	0	0.014	0.010	30.732	0.195	0.195	0.000	0.000	0.000	0.000
22	A	1050	ASN	0	-0.020	-0.018	32.441	-0.162	-0.162	0.000	0.000	0.000	0.000
23	A	1051	PRO	0	0.033	0.030	29.579	0.293	0.293	0.000	0.000	0.000	0.000
24	A	1052	ILE	0	0.005	-0.009	24.979	-0.233	-0.233	0.000	0.000	0.000	0.000
25	A	1053	ASP	-1	-0.821	-0.921	29.051	9.988	9.988	0.000	0.000	0.000	0.000
26	A	1054	PRO	0	0.018	-0.007	26.202	0.381	0.381	0.000	0.000	0.000	0.000
27	A	1055	TRP	0	-0.024	-0.008	25.433	0.580	0.580	0.000	0.000	0.000	0.000
28	A	1056	ILE	0	-0.048	-0.029	24.676	0.293	0.293	0.000	0.000	0.000	0.000
29	A	1057	ILE	0	-0.027	-0.013	21.530	0.480	0.480	0.000	0.000	0.000	0.000
30	A	1058	ASN	0	-0.035	-0.026	17.545	1.075	1.075	0.000	0.000	0.000	0.000
31	A	1059	ASN	0	-0.006	0.026	20.174	0.707	0.707	0.000	0.000	0.000	0.000
32	A	1060	PHE	0	-0.011	-0.015	14.409	0.136	0.136	0.000	0.000	0.000	0.000
33	A	1061	VAL	0	0.014	0.013	20.010	-0.301	-0.301	0.000	0.000	0.000	0.000
34	A	1062	GLN	0	-0.010	-0.002	21.073	0.339	0.339	0.000	0.000	0.000	0.000
35	A	1063	ALA	0	0.001	0.002	20.681	-0.456	-0.456	0.000	0.000	0.000	0.000
36	A	1064	PRO	0	0.056	0.025	22.595	-0.131	-0.131	0.000	0.000	0.000	0.000
37	A	1065	GLN	0	-0.020	-0.011	22.540	-0.498	-0.498	0.000	0.000	0.000	0.000
38	A	1066	GLY	0	0.010	0.015	21.326	0.584	0.584	0.000	0.000	0.000	0.000
39	A	1067	GLU	-1	-0.821	-0.915	21.785	11.362	11.362	0.000	0.000	0.000	0.000
40	A	1068	PHE	0	0.013	0.006	16.354	0.013	0.013	0.000	0.000	0.000	0.000
41	A	1069	THR	0	0.020	0.015	22.239	-0.082	-0.082	0.000	0.000	0.000	0.000
42	A	1070	ILE	0	-0.024	0.003	17.503	0.127	0.127	0.000	0.000	0.000	0.000
43	A	1071	SER	0	0.034	0.003	21.958	-0.030	-0.030	0.000	0.000	0.000	0.000
44	A	1072	PRO	0	-0.020	-0.011	24.489	0.333	0.333	0.000	0.000	0.000	0.000
45	A	1073	ASN	0	-0.032	-0.014	26.111	-0.287	-0.287	0.000	0.000	0.000	0.000
46	A	1074	ASN	0	-0.008	0.008	22.769	-0.192	-0.192	0.000	0.000	0.000	0.000
47	A	1075	THR	0	-0.056	-0.024	24.040	0.072	0.072	0.000	0.000	0.000	0.000
48	A	1076	PRO	0	-0.066	-0.047	19.974	0.293	0.293	0.000	0.000	0.000	0.000
49	A	1077	GLY	0	0.026	-0.001	19.389	-0.385	-0.385	0.000	0.000	0.000	0.000
50	A	1078	ASP	-1	-0.821	-0.900	20.513	12.000	12.000	0.000	0.000	0.000	0.000
51	A	1079	VAL	0	-0.025	-0.026	19.517	0.796	0.796	0.000	0.000	0.000	0.000
52	A	1080	LEU	0	-0.037	-0.024	16.857	-0.531	-0.531	0.000	0.000	0.000	0.000
53	A	1081	PHE	0	0.017	-0.012	14.740	-0.376	-0.376	0.000	0.000	0.000	0.000
54	A	1082	ASP	-1	-0.871	-0.919	18.644	14.077	14.077	0.000	0.000	0.000	0.000
55	A	1083	LEU	0	-0.038	-0.012	17.090	-0.656	-0.656	0.000	0.000	0.000	0.000
56	A	1084	SER	0	0.055	0.018	19.375	0.255	0.255	0.000	0.000	0.000	0.000
57	A	1085	LEU	0	-0.013	-0.015	18.558	-0.380	-0.380	0.000	0.000	0.000	0.000
58	A	1086	GLY	0	0.060	0.017	20.956	-0.506	-0.506	0.000	0.000	0.000	0.000
59	A	1087	PRO	0	0.020	0.010	23.433	0.358	0.358	0.000	0.000	0.000	0.000
60	A	1088	HIS	0	-0.018	-0.005	23.637	-0.407	-0.407	0.000	0.000	0.000	0.000
61	A	1089	LEU	0	0.004	0.006	19.411	0.059	0.059	0.000	0.000	0.000	0.000
62	A	1090	ASN	0	0.023	0.009	22.108	-0.091	-0.091	0.000	0.000	0.000	0.000
63	A	1091	PRO	0	0.085	0.046	24.104	-0.344	-0.344	0.000	0.000	0.000	0.000
64	A	1092	PHE	0	0.029	0.016	26.149	-0.389	-0.389	0.000	0.000	0.000	0.000
65	A	1093	LEU	0	-0.015	-0.007	23.244	-0.342	-0.342	0.000	0.000	0.000	0.000
66	A	1094	LEU	0	0.025	0.021	27.639	-0.304	-0.304	0.000	0.000	0.000	0.000
67	A	1095	HIS	0	-0.001	-0.009	29.377	-0.249	-0.249	0.000	0.000	0.000	0.000
68	A	1096	LEU	0	-0.006	-0.009	29.509	-0.278	-0.278	0.000	0.000	0.000	0.000
69	A	1097	SER	0	-0.008	-0.021	29.907	-0.085	-0.085	0.000	0.000	0.000	0.000
70	A	1098	GLN	0	-0.038	-0.011	32.094	-0.384	-0.384	0.000	0.000	0.000	0.000
71	A	1099	MET	0	-0.008	0.005	35.000	-0.318	-0.318	0.000	0.000	0.000	0.000
72	A	1100	TYR	0	-0.004	0.005	33.144	-0.169	-0.169	0.000	0.000	0.000	0.000
73	A	1101	ASN	0	0.002	-0.003	34.739	0.177	0.177	0.000	0.000	0.000	0.000
74	A	1102	GLY	0	0.014	0.001	31.932	0.025	0.025	0.000	0.000	0.000	0.000
75	A	1103	TRP	0	-0.031	-0.015	23.043	0.071	0.071	0.000	0.000	0.000	0.000
76	A	1104	VAL	0	0.012	-0.003	24.543	-0.012	-0.012	0.000	0.000	0.000	0.000
77	A	1105	GLY	0	0.013	0.015	22.280	-0.166	-0.166	0.000	0.000	0.000	0.000
78	A	1106	ASN	0	0.072	0.043	16.830	0.492	0.492	0.000	0.000	0.000	0.000
79	A	1107	MET	0	-0.036	-0.006	17.429	-0.597	-0.597	0.000	0.000	0.000	0.000
80	A	1108	ARG	1	0.948	0.978	13.138	-18.322	-18.322	0.000	0.000	0.000	0.000
81	A	1109	VAL	0	0.001	0.005	13.032	-1.172	-1.172	0.000	0.000	0.000	0.000
82	A	1110	ARG	1	0.903	0.943	12.206	-18.444	-18.444	0.000	0.000	0.000	0.000
83	A	1111	ILE	0	-0.030	-0.006	11.882	-1.455	-1.455	0.000	0.000	0.000	0.000
84	A	1112	MET	0	0.005	-0.001	13.220	0.887	0.887	0.000	0.000	0.000	0.000
85	A	1113	LEU	0	0.021	0.008	13.782	-0.752	-0.752	0.000	0.000	0.000	0.000
86	A	1114	ALA	0	0.014	0.024	17.087	0.189	0.189	0.000	0.000	0.000	0.000
87	A	1115	GLY	0	0.015	0.015	19.205	-0.583	-0.583	0.000	0.000	0.000	0.000
88	A	1116	ASN	0	-0.006	-0.003	20.407	-0.343	-0.343	0.000	0.000	0.000	0.000
89	A	1117	ALA	0	0.023	-0.006	20.880	0.649	0.649	0.000	0.000	0.000	0.000
90	A	1118	PHE	0	-0.052	-0.031	22.513	0.087	0.087	0.000	0.000	0.000	0.000
91	A	1119	THR	0	0.011	0.020	20.099	-0.373	-0.373	0.000	0.000	0.000	0.000
92	A	1120	ALA	0	0.022	0.023	18.874	0.789	0.789	0.000	0.000	0.000	0.000
93	A	1121	GLY	0	0.059	0.004	17.133	-0.780	-0.780	0.000	0.000	0.000	0.000
94	A	1122	LYS	1	0.865	0.958	10.845	-24.627	-24.627	0.000	0.000	0.000	0.000
95	A	1123	ILE	0	0.033	0.020	11.464	-1.315	-1.315	0.000	0.000	0.000	0.000
96	A	1124	ILE	0	0.007	0.010	9.506	2.169	2.169	0.000	0.000	0.000	0.000
97	A	1125	VAL	0	0.008	0.009	9.656	-1.958	-1.958	0.000	0.000	0.000	0.000
98	A	1126	SER	0	0.020	-0.005	9.629	2.243	2.243	0.000	0.000	0.000	0.000
99	A	1127	CYS	0	-0.029	-0.005	10.577	-1.357	-1.357	0.000	0.000	0.000	0.000
100	A	1128	ILE	0	-0.034	-0.002	13.444	0.103	0.103	0.000	0.000	0.000	0.000
101	A	1129	PRO	0	0.057	0.021	16.085	-0.469	-0.469	0.000	0.000	0.000	0.000
102	A	1130	PRO	0	0.013	0.005	18.524	-0.372	-0.372	0.000	0.000	0.000	0.000
103	A	1131	GLY	0	-0.024	-0.030	22.261	0.083	0.083	0.000	0.000	0.000	0.000
104	A	1132	PHE	0	-0.017	0.002	20.723	-0.221	-0.221	0.000	0.000	0.000	0.000
105	A	1133	GLY	0	0.017	0.013	22.830	-0.292	-0.292	0.000	0.000	0.000	0.000
106	A	1134	SER	0	-0.040	-0.022	23.596	0.400	0.400	0.000	0.000	0.000	0.000
107	A	1135	HIS	0	-0.003	-0.006	23.312	-0.524	-0.524	0.000	0.000	0.000	0.000
108	A	1136	ASN	0	-0.003	0.004	23.630	0.374	0.374	0.000	0.000	0.000	0.000
109	A	1137	LEU	0	0.001	0.008	17.983	0.041	0.041	0.000	0.000	0.000	0.000
110	A	1138	THR	0	0.013	0.009	20.012	0.346	0.346	0.000	0.000	0.000	0.000
111	A	1139	ILE	0	0.087	0.019	16.504	0.499	0.499	0.000	0.000	0.000	0.000
112	A	1140	ALA	0	-0.024	-0.011	15.382	1.099	1.099	0.000	0.000	0.000	0.000
113	A	1141	GLN	0	0.039	-0.006	14.975	0.576	0.576	0.000	0.000	0.000	0.000
114	A	1142	ALA	0	0.019	0.023	14.670	0.454	0.454	0.000	0.000	0.000	0.000
115	A	1143	THR	0	-0.011	-0.012	9.816	1.034	1.034	0.000	0.000	0.000	0.000
116	A	1144	LEU	0	-0.064	-0.022	10.425	1.546	1.546	0.000	0.000	0.000	0.000
117	A	1145	PHE	0	0.003	0.029	12.043	-0.787	-0.787	0.000	0.000	0.000	0.000
118	A	1146	PRO	0	0.008	0.018	8.281	1.935	1.935	0.000	0.000	0.000	0.000
119	A	1147	HIS	0	-0.028	-0.040	6.916	0.376	0.376	0.000	0.000	0.000	0.000
120	A	1148	VAL	0	0.056	0.027	4.528	3.639	3.600	-0.001	-0.012	0.053	0.000
121	A	1149	ILE	0	-0.005	-0.004	5.558	-3.845	-3.845	0.000	0.000	0.000	0.000
122	A	1150	ALA	0	0.022	0.015	6.824	2.867	2.867	0.000	0.000	0.000	0.000
123	A	1151	ASP	-1	-0.837	-0.936	9.440	18.509	18.509	0.000	0.000	0.000	0.000
124	A	1152	VAL	0	0.008	-0.003	12.585	0.110	0.110	0.000	0.000	0.000	0.000
125	A	1153	ARG	1	0.820	0.904	15.513	-19.204	-19.204	0.000	0.000	0.000	0.000
126	A	1154	THR	0	-0.083	-0.041	10.928	-0.340	-0.340	0.000	0.000	0.000	0.000
127	A	1155	LEU	0	0.022	0.022	14.361	-0.721	-0.721	0.000	0.000	0.000	0.000
128	A	1156	ASP	-1	-0.944	-0.962	12.117	20.253	20.253	0.000	0.000	0.000	0.000
129	A	1157	PRO	0	-0.046	-0.030	12.631	0.136	0.136	0.000	0.000	0.000	0.000
130	A	1158	ILE	0	-0.007	0.003	7.270	2.092	2.092	0.000	0.000	0.000	0.000
131	A	1159	GLU	-1	-0.898	-0.957	8.078	20.422	20.422	0.000	0.000	0.000	0.000
132	A	1160	VAL	0	0.005	0.000	7.456	3.100	3.100	0.000	0.000	0.000	0.000
133	A	1161	PRO	0	-0.004	0.011	8.566	-2.078	-2.078	0.000	0.000	0.000	0.000
134	A	1162	LEU	0	0.012	0.001	11.742	0.321	0.321	0.000	0.000	0.000	0.000
135	A	1163	GLU	-1	-0.818	-0.940	13.433	18.288	18.288	0.000	0.000	0.000	0.000
136	A	1164	ASP	-1	-0.779	-0.895	16.109	12.326	12.326	0.000	0.000	0.000	0.000
137	A	1165	VAL	0	-0.033	-0.019	17.257	-0.471	-0.471	0.000	0.000	0.000	0.000
138	A	1166	ARG	1	0.786	0.902	19.974	-12.789	-12.789	0.000	0.000	0.000	0.000
139	A	1167	ASN	0	-0.011	0.001	23.629	0.046	0.046	0.000	0.000	0.000	0.000
140	A	1168	VAL	0	-0.004	-0.001	26.247	-0.352	-0.352	0.000	0.000	0.000	0.000
141	A	1169	LEU	0	0.036	0.004	27.340	0.335	0.335	0.000	0.000	0.000	0.000
142	A	1170	PHE	0	0.000	-0.010	27.873	0.275	0.275	0.000	0.000	0.000	0.000
143	A	1171	HIS	1	0.828	0.915	23.970	-11.694	-11.694	0.000	0.000	0.000	0.000
144	A	1172	ASN	0	0.068	0.029	29.259	-0.152	-0.152	0.000	0.000	0.000	0.000
145	A	1173	ASN	0	-0.036	-0.013	30.940	0.574	0.574	0.000	0.000	0.000	0.000
146	A	1174	ASP	-1	-0.863	-0.969	31.143	8.579	8.579	0.000	0.000	0.000	0.000
147	A	1175	ARG	1	0.901	0.961	27.100	-9.904	-9.904	0.000	0.000	0.000	0.000
148	A	1176	ASN	0	0.020	0.018	29.793	0.219	0.219	0.000	0.000	0.000	0.000
149	A	1177	GLN	0	-0.075	-0.024	28.192	0.190	0.190	0.000	0.000	0.000	0.000
150	A	1178	GLN	0	0.031	0.016	25.224	0.584	0.584	0.000	0.000	0.000	0.000
151	A	1179	THR	0	-0.012	-0.004	21.870	-0.073	-0.073	0.000	0.000	0.000	0.000
152	A	1180	MET	0	-0.047	0.000	14.183	-0.176	-0.176	0.000	0.000	0.000	0.000
153	A	1181	ARG	1	0.919	0.936	18.338	-13.647	-13.647	0.000	0.000	0.000	0.000
154	A	1182	LEU	0	-0.006	-0.001	11.857	0.858	0.858	0.000	0.000	0.000	0.000
155	A	1183	VAL	0	-0.031	-0.004	15.030	-0.863	-0.863	0.000	0.000	0.000	0.000
156	A	1184	CYS	0	-0.031	0.014	14.359	1.475	1.475	0.000	0.000	0.000	0.000
157	A	1185	MET	0	0.011	0.003	14.688	-0.959	-0.959	0.000	0.000	0.000	0.000
158	A	1186	LEU	0	-0.013	0.020	15.150	1.146	1.146	0.000	0.000	0.000	0.000
159	A	1187	TYR	0	-0.004	-0.016	11.964	-0.066	-0.066	0.000	0.000	0.000	0.000
160	A	1188	THR	0	0.011	-0.007	15.441	-0.025	-0.025	0.000	0.000	0.000	0.000
161	A	1189	PRO	0	-0.034	-0.018	17.873	-0.184	-0.184	0.000	0.000	0.000	0.000
162	A	1190	LEU	0	0.033	0.030	20.005	0.448	0.448	0.000	0.000	0.000	0.000
163	A	1191	ARG	1	0.900	0.941	21.637	-13.182	-13.182	0.000	0.000	0.000	0.000
164	A	1192	THR	0	0.049	0.026	23.594	0.345	0.345	0.000	0.000	0.000	0.000
165	A	1193	GLY	0	-0.004	0.008	25.733	-0.263	-0.263	0.000	0.000	0.000	0.000
166	A	1194	GLY	0	-0.028	-0.021	27.794	-0.064	-0.064	0.000	0.000	0.000	0.000
167	A	1195	GLY	0	-0.019	-0.006	30.743	-0.185	-0.185	0.000	0.000	0.000	0.000
168	A	1196	THR	0	-0.053	-0.037	30.094	-0.026	-0.026	0.000	0.000	0.000	0.000
169	A	1197	GLY	0	0.100	0.069	30.983	-0.313	-0.313	0.000	0.000	0.000	0.000
170	A	1198	ASP	-1	-0.893	-0.960	30.447	9.962	9.962	0.000	0.000	0.000	0.000
171	A	1199	SER	0	-0.060	-0.023	30.861	0.128	0.128	0.000	0.000	0.000	0.000
172	A	1200	PHE	0	-0.063	-0.041	23.595	0.136	0.136	0.000	0.000	0.000	0.000
173	A	1201	VAL	0	0.017	0.002	25.293	0.143	0.143	0.000	0.000	0.000	0.000
174	A	1202	VAL	0	-0.040	-0.020	18.949	0.026	0.026	0.000	0.000	0.000	0.000
175	A	1203	ALA	0	0.003	-0.004	22.199	-0.075	-0.075	0.000	0.000	0.000	0.000
176	A	1204	GLY	0	0.047	0.015	18.890	0.663	0.663	0.000	0.000	0.000	0.000
177	A	1205	ARG	1	0.830	0.893	18.262	-12.964	-12.964	0.000	0.000	0.000	0.000
178	A	1206	VAL	0	0.006	0.016	16.371	1.029	1.029	0.000	0.000	0.000	0.000
179	A	1207	MET	0	-0.030	-0.025	16.890	-0.834	-0.834	0.000	0.000	0.000	0.000
180	A	1208	THR	0	0.000	-0.014	16.698	0.873	0.873	0.000	0.000	0.000	0.000
181	A	1209	CYS	0	-0.057	-0.009	17.372	-0.597	-0.597	0.000	0.000	0.000	0.000
182	A	1210	PRO	0	-0.011	-0.004	18.464	0.714	0.714	0.000	0.000	0.000	0.000
183	A	1211	SER	0	0.049	0.025	17.199	0.300	0.300	0.000	0.000	0.000	0.000
184	A	1212	PRO	0	0.006	-0.024	18.284	-0.678	-0.678	0.000	0.000	0.000	0.000
185	A	1213	ASP	-1	-0.894	-0.937	18.746	14.439	14.439	0.000	0.000	0.000	0.000
186	A	1214	PHE	0	-0.066	-0.046	22.020	-0.536	-0.536	0.000	0.000	0.000	0.000
187	A	1215	ASN	0	-0.053	-0.028	23.717	-0.609	-0.609	0.000	0.000	0.000	0.000
188	A	1216	PHE	0	0.014	0.015	27.469	0.157	0.157	0.000	0.000	0.000	0.000
189	A	1217	LEU	0	-0.043	-0.030	30.235	-0.077	-0.077	0.000	0.000	0.000	0.000
190	A	1218	PHE	0	0.008	0.008	32.951	-0.153	-0.153	0.000	0.000	0.000	0.000
191	A	1219	LEU	0	-0.023	-0.002	36.566	0.070	0.070	0.000	0.000	0.000	0.000
192	A	1220	VAL	0	-0.022	-0.023	38.304	-0.200	-0.200	0.000	0.000	0.000	0.000
193	A	1221	PRO	0	-0.038	-0.007	39.981	0.043	0.043	0.000	0.000	0.000	0.000
194	A	1222	PRO	0	0.078	0.013	39.460	0.075	0.075	0.000	0.000	0.000	0.000
195	A	1223	THR	0	-0.061	-0.017	38.908	-0.245	-0.245	0.000	0.000	0.000	0.000
196	A	1224	VAL	0	-0.016	-0.003	40.024	-0.063	-0.063	0.000	0.000	0.000	0.000
197	A	1225	GLU	-1	-0.877	-0.940	36.588	8.176	8.176	0.000	0.000	0.000	0.000
198	A	1226	GLN	0	0.036	0.000	38.485	-0.068	-0.068	0.000	0.000	0.000	0.000
199	A	1227	LYS	1	0.857	0.927	34.170	-8.229	-8.229	0.000	0.000	0.000	0.000
200	A	1228	THR	0	0.010	0.006	32.510	0.198	0.198	0.000	0.000	0.000	0.000
201	A	1229	ARG	1	0.911	0.974	33.892	-7.265	-7.265	0.000	0.000	0.000	0.000
202	A	1230	PRO	0	0.004	0.010	33.197	0.170	0.170	0.000	0.000	0.000	0.000
203	A	1231	PHE	0	0.023	0.004	33.469	-0.243	-0.243	0.000	0.000	0.000	0.000
204	A	1232	THR	0	-0.004	0.000	35.295	0.171	0.171	0.000	0.000	0.000	0.000
205	A	1233	LEU	0	-0.012	0.002	37.999	-0.134	-0.134	0.000	0.000	0.000	0.000
206	A	1234	PRO	0	-0.017	0.000	40.333	0.022	0.022	0.000	0.000	0.000	0.000
207	A	1235	ASN	0	0.012	-0.001	42.646	0.105	0.105	0.000	0.000	0.000	0.000
208	A	1236	LEU	0	-0.031	-0.023	43.924	-0.162	-0.162	0.000	0.000	0.000	0.000
209	A	1237	PRO	0	0.009	0.021	46.106	0.105	0.105	0.000	0.000	0.000	0.000
210	A	1238	LEU	0	0.045	0.003	45.228	-0.123	-0.123	0.000	0.000	0.000	0.000
211	A	1239	SER	0	-0.005	-0.005	48.031	-0.081	-0.081	0.000	0.000	0.000	0.000
212	A	1240	SER	0	-0.057	-0.021	50.873	-0.101	-0.101	0.000	0.000	0.000	0.000
213	A	1241	LEU	0	-0.042	0.007	47.122	-0.056	-0.056	0.000	0.000	0.000	0.000
214	A	1242	SER	0	-0.052	-0.052	51.731	-0.128	-0.128	0.000	0.000	0.000	0.000
215	A	1243	ASN	0	-0.013	-0.028	51.600	0.187	0.187	0.000	0.000	0.000	0.000
216	A	1244	SER	0	0.043	0.021	49.568	-0.077	-0.077	0.000	0.000	0.000	0.000
217	A	1245	ARG	1	0.767	0.880	52.017	-5.801	-5.801	0.000	0.000	0.000	0.000
218	A	1246	ALA	0	0.021	-0.012	54.866	-0.116	-0.116	0.000	0.000	0.000	0.000
219	A	1247	PRO	0	-0.008	0.018	56.775	0.088	0.088	0.000	0.000	0.000	0.000
220	A	1248	LEU	0	-0.033	-0.022	57.057	-0.091	-0.091	0.000	0.000	0.000	0.000
221	A	1249	PRO	0	0.048	0.023	55.519	0.107	0.107	0.000	0.000	0.000	0.000
222	A	1250	ILE	0	-0.013	0.001	49.720	-0.037	-0.037	0.000	0.000	0.000	0.000
223	A	1251	SER	0	-0.070	-0.066	53.119	-0.081	-0.081	0.000	0.000	0.000	0.000
224	A	1252	SER	0	-0.037	-0.035	50.581	0.003	0.003	0.000	0.000	0.000	0.000
225	A	1253	MET	0	0.021	0.029	43.658	0.037	0.037	0.000	0.000	0.000	0.000
226	A	1254	GLY	0	0.007	-0.014	47.542	-0.068	-0.068	0.000	0.000	0.000	0.000
227	A	1255	ILE	0	-0.027	-0.006	43.484	0.136	0.136	0.000	0.000	0.000	0.000
228	A	1256	SER	0	0.013	0.014	46.246	-0.103	-0.103	0.000	0.000	0.000	0.000
229	A	1257	PRO	0	-0.022	-0.023	47.791	0.061	0.061	0.000	0.000	0.000	0.000
230	A	1258	ASP	-1	-0.867	-0.932	47.330	6.485	6.485	0.000	0.000	0.000	0.000
231	A	1259	ASN	0	-0.059	-0.030	47.796	0.106	0.106	0.000	0.000	0.000	0.000
232	A	1260	VAL	0	-0.053	-0.009	48.282	0.017	0.017	0.000	0.000	0.000	0.000
233	A	1261	GLN	0	0.003	-0.003	44.203	0.147	0.147	0.000	0.000	0.000	0.000
234	A	1262	SER	0	-0.009	0.000	44.816	0.071	0.071	0.000	0.000	0.000	0.000
235	A	1263	VAL	0	0.009	0.011	45.874	-0.155	-0.155	0.000	0.000	0.000	0.000
236	A	1264	GLN	0	-0.022	-0.029	47.022	0.204	0.204	0.000	0.000	0.000	0.000
237	A	1265	PHE	0	0.016	0.027	49.337	-0.089	-0.089	0.000	0.000	0.000	0.000
238	A	1266	GLN	0	0.012	-0.014	50.042	0.093	0.093	0.000	0.000	0.000	0.000
239	A	1267	ASN	0	-0.021	0.015	52.018	0.018	0.018	0.000	0.000	0.000	0.000
240	A	1268	GLY	0	0.045	-0.015	49.888	0.054	0.054	0.000	0.000	0.000	0.000
241	A	1269	ARG	1	0.824	0.910	44.509	-6.510	-6.510	0.000	0.000	0.000	0.000
242	A	1270	CYS	0	-0.029	-0.019	43.382	-0.120	-0.120	0.000	0.000	0.000	0.000
243	A	1271	THR	0	0.022	0.031	39.200	0.086	0.086	0.000	0.000	0.000	0.000
244	A	1272	LEU	0	-0.027	-0.010	35.500	-0.085	-0.085	0.000	0.000	0.000	0.000
245	A	1273	ASP	-1	-0.830	-0.906	37.174	8.062	8.062	0.000	0.000	0.000	0.000
246	A	1274	GLY	0	0.022	0.006	39.354	-0.071	-0.071	0.000	0.000	0.000	0.000
247	A	1275	ARG	1	0.817	0.912	39.460	-7.586	-7.586	0.000	0.000	0.000	0.000
248	A	1276	LEU	0	0.025	0.010	44.596	0.049	0.049	0.000	0.000	0.000	0.000
249	A	1277	VAL	0	0.010	-0.003	44.911	0.006	0.006	0.000	0.000	0.000	0.000
250	A	1278	GLY	0	-0.001	0.003	48.198	-0.065	-0.065	0.000	0.000	0.000	0.000
251	A	1279	THR	0	-0.015	-0.010	51.238	-0.027	-0.027	0.000	0.000	0.000	0.000
252	A	1280	THR	0	-0.013	0.000	49.601	-0.099	-0.099	0.000	0.000	0.000	0.000
253	A	1281	PRO	0	0.011	0.027	52.294	0.028	0.028	0.000	0.000	0.000	0.000
254	A	1282	VAL	0	0.060	0.016	50.943	0.083	0.083	0.000	0.000	0.000	0.000
255	A	1283	SER	0	0.031	0.015	52.444	0.064	0.064	0.000	0.000	0.000	0.000
256	A	1284	LEU	0	0.127	0.047	55.187	-0.048	-0.048	0.000	0.000	0.000	0.000
257	A	1285	SER	0	-0.106	-0.049	56.758	-0.064	-0.064	0.000	0.000	0.000	0.000
258	A	1286	HIS	0	0.075	0.026	57.587	-0.070	-0.070	0.000	0.000	0.000	0.000
259	A	1287	VAL	0	-0.004	0.020	55.048	-0.011	-0.011	0.000	0.000	0.000	0.000
260	A	1288	ALA	0	-0.002	0.001	58.145	-0.075	-0.075	0.000	0.000	0.000	0.000
261	A	1289	LYS	1	0.827	0.914	60.392	-5.086	-5.086	0.000	0.000	0.000	0.000
262	A	1290	ILE	0	0.025	0.019	62.667	0.049	0.049	0.000	0.000	0.000	0.000
263	A	1291	ARG	1	0.869	0.928	65.358	-4.617	-4.617	0.000	0.000	0.000	0.000
264	A	1292	GLY	0	0.052	0.034	67.845	0.050	0.050	0.000	0.000	0.000	0.000
265	A	1293	THR	0	-0.029	-0.027	70.585	-0.032	-0.032	0.000	0.000	0.000	0.000
266	A	1294	SER	0	-0.017	-0.007	74.250	0.026	0.026	0.000	0.000	0.000	0.000
267	A	1295	ASN	0	-0.034	-0.025	76.067	-0.087	-0.087	0.000	0.000	0.000	0.000
268	A	1296	GLY	0	-0.063	-0.020	78.562	-0.050	-0.050	0.000	0.000	0.000	0.000
269	A	1297	THR	0	-0.035	-0.017	78.622	-0.004	-0.004	0.000	0.000	0.000	0.000
270	A	1298	VAL	0	0.019	-0.001	72.874	0.033	0.033	0.000	0.000	0.000	0.000
271	A	1299	ILE	0	-0.015	-0.009	71.096	-0.046	-0.046	0.000	0.000	0.000	0.000
272	A	1300	ASN	0	-0.016	-0.006	70.826	0.085	0.085	0.000	0.000	0.000	0.000
273	A	1301	LEU	0	-0.038	-0.022	65.051	-0.009	-0.009	0.000	0.000	0.000	0.000
274	A	1302	THR	0	-0.051	-0.024	66.371	-0.034	-0.034	0.000	0.000	0.000	0.000
275	A	1303	GLU	-1	-0.760	-0.892	60.670	5.187	5.187	0.000	0.000	0.000	0.000
276	A	1304	LEU	0	0.001	-0.007	61.409	-0.090	-0.090	0.000	0.000	0.000	0.000
277	A	1305	ASP	-1	-0.913	-0.931	62.341	4.954	4.954	0.000	0.000	0.000	0.000
278	A	1306	GLY	0	-0.072	-0.048	65.194	-0.087	-0.087	0.000	0.000	0.000	0.000
279	A	1307	THR	0	-0.004	-0.002	63.292	-0.072	-0.072	0.000	0.000	0.000	0.000
280	A	1308	PRO	0	-0.028	-0.013	65.674	0.009	0.009	0.000	0.000	0.000	0.000
281	A	1309	PHE	0	0.071	0.045	59.474	0.032	0.032	0.000	0.000	0.000	0.000
282	A	1310	HIS	1	0.843	0.922	61.227	-5.018	-5.018	0.000	0.000	0.000	0.000
283	A	1311	PRO	0	0.076	0.036	60.576	0.079	0.079	0.000	0.000	0.000	0.000
284	A	1312	PHE	0	-0.011	0.002	57.901	0.052	0.052	0.000	0.000	0.000	0.000
285	A	1313	GLU	-1	-0.996	-0.993	56.581	5.361	5.361	0.000	0.000	0.000	0.000
286	A	1314	GLY	0	0.005	-0.004	55.304	0.133	0.133	0.000	0.000	0.000	0.000
287	A	1315	PRO	0	-0.053	-0.022	54.365	-0.088	-0.088	0.000	0.000	0.000	0.000
288	A	1316	ALA	0	0.009	-0.008	57.413	-0.100	-0.100	0.000	0.000	0.000	0.000
289	A	1317	PRO	0	-0.001	0.015	58.654	0.073	0.073	0.000	0.000	0.000	0.000
290	A	1318	ILE	0	0.039	0.012	55.485	0.058	0.058	0.000	0.000	0.000	0.000
291	A	1319	GLY	0	-0.031	-0.011	57.013	-0.074	-0.074	0.000	0.000	0.000	0.000
292	A	1320	PHE	0	-0.016	-0.016	58.377	-0.065	-0.065	0.000	0.000	0.000	0.000
293	A	1321	PRO	0	-0.015	0.006	58.412	0.098	0.098	0.000	0.000	0.000	0.000
294	A	1322	ASP	-1	-0.744	-0.878	53.741	5.698	5.698	0.000	0.000	0.000	0.000
295	A	1323	LEU	0	-0.033	-0.025	56.479	0.083	0.083	0.000	0.000	0.000	0.000
296	A	1324	GLY	0	0.050	0.014	57.182	-0.088	-0.088	0.000	0.000	0.000	0.000
297	A	1325	GLY	0	-0.015	0.015	58.318	-0.089	-0.089	0.000	0.000	0.000	0.000
298	A	1326	CYS	0	-0.129	-0.082	60.214	-0.025	-0.025	0.000	0.000	0.000	0.000
299	A	1327	ASP	-1	-0.806	-0.878	62.973	4.559	4.559	0.000	0.000	0.000	0.000
300	A	1328	TRP	0	0.014	-0.030	61.800	-0.061	-0.061	0.000	0.000	0.000	0.000
301	A	1329	HIS	0	0.091	0.046	66.207	-0.009	-0.009	0.000	0.000	0.000	0.000
302	A	1330	ILE	0	-0.056	-0.013	66.016	0.045	0.045	0.000	0.000	0.000	0.000
303	A	1331	ASN	0	0.004	0.009	68.515	-0.119	-0.119	0.000	0.000	0.000	0.000
304	A	1332	MET	0	0.003	0.003	69.863	0.049	0.049	0.000	0.000	0.000	0.000
305	A	1333	THR	0	0.003	0.002	71.301	-0.063	-0.063	0.000	0.000	0.000	0.000
306	A	1334	GLN	0	0.020	-0.012	73.616	0.022	0.022	0.000	0.000	0.000	0.000
307	A	1335	PHE	0	0.016	0.014	69.973	-0.015	-0.015	0.000	0.000	0.000	0.000
308	A	1336	GLY	0	-0.001	0.000	76.061	-0.032	-0.032	0.000	0.000	0.000	0.000
309	A	1337	HIS	0	-0.017	-0.014	78.973	-0.096	-0.096	0.000	0.000	0.000	0.000
310	A	1338	SER	0	-0.015	0.005	79.084	0.042	0.042	0.000	0.000	0.000	0.000
311	A	1339	SER	0	-0.060	-0.040	78.843	-0.040	-0.040	0.000	0.000	0.000	0.000
312	A	1340	GLN	0	0.030	0.014	74.494	0.070	0.070	0.000	0.000	0.000	0.000
313	A	1341	THR	0	-0.046	-0.010	75.624	-0.045	-0.045	0.000	0.000	0.000	0.000
314	A	1342	GLN	0	-0.023	-0.016	72.649	0.063	0.063	0.000	0.000	0.000	0.000
315	A	1343	TYR	0	-0.041	-0.040	69.859	-0.025	-0.025	0.000	0.000	0.000	0.000
316	A	1344	ASP	-1	-0.867	-0.964	70.852	4.373	4.373	0.000	0.000	0.000	0.000
317	A	1345	VAL	0	-0.085	-0.040	67.552	-0.040	-0.040	0.000	0.000	0.000	0.000
318	A	1346	ASP	-1	-0.735	-0.866	67.956	4.653	4.653	0.000	0.000	0.000	0.000
319	A	1347	THR	0	-0.093	-0.057	63.107	0.006	0.006	0.000	0.000	0.000	0.000
320	A	1348	THR	0	-0.055	-0.030	64.743	0.091	0.091	0.000	0.000	0.000	0.000
321	A	1349	PRO	0	-0.035	-0.006	66.983	-0.005	-0.005	0.000	0.000	0.000	0.000
322	A	1350	ASP	-1	-0.855	-0.924	68.502	4.554	4.554	0.000	0.000	0.000	0.000
323	A	1351	THR	0	-0.046	-0.024	69.810	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	1352	PHE	0	-0.031	-0.009	63.039	-0.004	-0.004	0.000	0.000	0.000	0.000
325	A	1353	VAL	0	0.026	0.011	65.338	0.087	0.087	0.000	0.000	0.000	0.000
326	A	1354	PRO	0	0.028	0.015	62.294	-0.007	-0.007	0.000	0.000	0.000	0.000
327	A	1355	HIS	0	0.018	0.026	58.588	-0.071	-0.071	0.000	0.000	0.000	0.000
328	A	1356	LEU	0	-0.038	-0.019	62.293	0.016	0.016	0.000	0.000	0.000	0.000
329	A	1357	GLY	0	-0.018	-0.004	65.017	-0.066	-0.066	0.000	0.000	0.000	0.000
330	A	1358	SER	0	-0.036	-0.009	66.658	-0.106	-0.106	0.000	0.000	0.000	0.000
331	A	1359	ILE	0	-0.014	0.007	66.978	0.050	0.050	0.000	0.000	0.000	0.000
332	A	1360	GLN	0	0.042	0.008	69.973	-0.070	-0.070	0.000	0.000	0.000	0.000
333	A	1361	ALA	0	0.041	0.028	72.796	0.038	0.038	0.000	0.000	0.000	0.000
334	A	1362	ASN	0	-0.001	-0.013	74.858	-0.068	-0.068	0.000	0.000	0.000	0.000
335	A	1363	GLY	0	0.033	0.031	76.678	-0.053	-0.053	0.000	0.000	0.000	0.000
336	A	1364	ILE	0	-0.027	0.004	74.426	-0.015	-0.015	0.000	0.000	0.000	0.000
337	A	1365	GLY	0	0.044	0.027	78.748	-0.017	-0.017	0.000	0.000	0.000	0.000
338	A	1366	SER	0	0.008	0.001	79.162	0.047	0.047	0.000	0.000	0.000	0.000
339	A	1367	GLY	0	0.040	0.030	78.444	-0.021	-0.021	0.000	0.000	0.000	0.000
340	A	1368	ASN	0	-0.026	-0.021	72.899	0.002	0.002	0.000	0.000	0.000	0.000
341	A	1369	TYR	0	-0.020	-0.004	72.881	-0.037	-0.037	0.000	0.000	0.000	0.000
342	A	1370	VAL	0	-0.002	-0.011	67.455	0.059	0.059	0.000	0.000	0.000	0.000
343	A	1371	GLY	0	-0.021	-0.012	68.235	-0.048	-0.048	0.000	0.000	0.000	0.000
344	A	1372	VAL	0	-0.011	-0.001	63.840	0.086	0.086	0.000	0.000	0.000	0.000
345	A	1373	LEU	0	0.026	0.009	61.163	-0.073	-0.073	0.000	0.000	0.000	0.000
346	A	1374	SER	0	-0.063	-0.043	64.228	0.022	0.022	0.000	0.000	0.000	0.000
347	A	1375	TRP	0	-0.021	-0.003	66.037	-0.028	-0.028	0.000	0.000	0.000	0.000
348	A	1376	ILE	0	0.026	0.021	61.600	0.000	0.000	0.000	0.000	0.000	0.000
349	A	1377	SER	0	0.019	0.002	65.700	-0.033	-0.033	0.000	0.000	0.000	0.000
350	A	1378	PRO	0	-0.006	-0.022	65.491	0.072	0.072	0.000	0.000	0.000	0.000
351	A	1379	PRO	0	-0.021	-0.007	63.770	-0.065	-0.065	0.000	0.000	0.000	0.000
352	A	1380	SER	0	0.062	0.011	66.680	-0.027	-0.027	0.000	0.000	0.000	0.000
353	A	1381	HIS	0	-0.018	-0.004	69.015	-0.068	-0.068	0.000	0.000	0.000	0.000
354	A	1382	PRO	0	-0.066	-0.018	65.581	-0.006	-0.006	0.000	0.000	0.000	0.000
355	A	1383	SER	0	-0.030	-0.032	67.471	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	1384	GLY	0	0.007	0.027	69.835	-0.034	-0.034	0.000	0.000	0.000	0.000
357	A	1385	SER	0	-0.025	-0.012	64.812	0.028	0.028	0.000	0.000	0.000	0.000
358	A	1386	GLN	0	-0.010	-0.011	60.870	-0.061	-0.061	0.000	0.000	0.000	0.000
359	A	1387	VAL	0	-0.025	-0.004	60.045	0.028	0.028	0.000	0.000	0.000	0.000
360	A	1388	ASP	-1	-0.896	-0.948	55.830	5.668	5.668	0.000	0.000	0.000	0.000
361	A	1389	LEU	0	0.024	-0.013	56.204	0.011	0.011	0.000	0.000	0.000	0.000
362	A	1390	TRP	0	0.017	0.009	49.203	0.095	0.095	0.000	0.000	0.000	0.000
363	A	1391	LYS	1	0.904	0.969	52.710	-5.323	-5.323	0.000	0.000	0.000	0.000
364	A	1392	ILE	0	-0.018	0.004	53.464	0.008	0.008	0.000	0.000	0.000	0.000
365	A	1393	PRO	0	-0.027	0.016	56.062	-0.024	-0.024	0.000	0.000	0.000	0.000
366	A	1394	ASN	0	0.048	0.011	58.539	0.151	0.151	0.000	0.000	0.000	0.000
367	A	1395	TYR	0	0.022	-0.001	56.676	-0.042	-0.042	0.000	0.000	0.000	0.000
368	A	1396	GLY	0	0.042	0.005	60.892	0.021	0.021	0.000	0.000	0.000	0.000
369	A	1397	SER	0	0.027	0.029	61.159	0.049	0.049	0.000	0.000	0.000	0.000
370	A	1398	SER	0	-0.026	-0.030	62.032	-0.088	-0.088	0.000	0.000	0.000	0.000
371	A	1399	ILE	0	0.010	-0.006	60.163	0.066	0.066	0.000	0.000	0.000	0.000
372	A	1400	THR	0	-0.051	-0.019	61.124	0.024	0.024	0.000	0.000	0.000	0.000
373	A	1401	GLU	-1	-0.893	-0.957	60.976	5.064	5.064	0.000	0.000	0.000	0.000
374	A	1402	ALA	0	0.018	0.007	55.448	0.052	0.052	0.000	0.000	0.000	0.000
375	A	1403	THR	0	-0.006	0.012	55.823	-0.007	-0.007	0.000	0.000	0.000	0.000
376	A	1404	HIS	0	-0.037	-0.022	49.743	0.199	0.199	0.000	0.000	0.000	0.000
377	A	1405	LEU	0	0.007	-0.002	51.595	-0.016	-0.016	0.000	0.000	0.000	0.000
378	A	1406	ALA	0	-0.025	-0.007	48.128	0.116	0.116	0.000	0.000	0.000	0.000
379	A	1407	PRO	0	0.014	0.006	44.170	-0.062	-0.062	0.000	0.000	0.000	0.000
380	A	1408	SER	0	0.042	0.008	45.699	0.031	0.031	0.000	0.000	0.000	0.000
381	A	1409	VAL	0	-0.048	-0.012	41.863	0.131	0.131	0.000	0.000	0.000	0.000
382	A	1410	TYR	0	0.020	-0.015	38.006	-0.105	-0.105	0.000	0.000	0.000	0.000
383	A	1411	PRO	0	-0.012	0.010	37.853	0.136	0.136	0.000	0.000	0.000	0.000
384	A	1412	PRO	0	-0.041	-0.019	33.657	0.037	0.037	0.000	0.000	0.000	0.000
385	A	1413	GLY	0	0.027	0.025	32.124	0.223	0.223	0.000	0.000	0.000	0.000
386	A	1414	PHE	0	0.004	-0.013	27.004	-0.297	-0.297	0.000	0.000	0.000	0.000
387	A	1415	GLY	0	0.016	0.015	32.746	-0.019	-0.019	0.000	0.000	0.000	0.000
388	A	1416	GLU	-1	-0.753	-0.857	32.618	8.963	8.963	0.000	0.000	0.000	0.000
389	A	1417	VAL	0	-0.006	-0.014	36.992	-0.136	-0.136	0.000	0.000	0.000	0.000
390	A	1418	LEU	0	0.002	0.001	40.141	0.122	0.122	0.000	0.000	0.000	0.000
391	A	1419	VAL	0	-0.031	-0.003	40.414	-0.108	-0.108	0.000	0.000	0.000	0.000
392	A	1420	PHE	0	-0.038	-0.016	43.212	-0.042	-0.042	0.000	0.000	0.000	0.000
393	A	1421	PHE	0	0.017	0.007	43.313	-0.020	-0.020	0.000	0.000	0.000	0.000
394	A	1422	MET	0	0.033	0.014	48.746	-0.097	-0.097	0.000	0.000	0.000	0.000
395	A	1423	SER	0	0.068	0.068	52.282	0.020	0.020	0.000	0.000	0.000	0.000
396	A	1424	LYS	1	0.908	0.946	55.633	-5.281	-5.281	0.000	0.000	0.000	0.000
397	A	1425	MET	0	0.019	0.015	58.907	0.001	0.001	0.000	0.000	0.000	0.000
398	A	1426	PRO	0	-0.044	-0.008	61.169	-0.025	-0.025	0.000	0.000	0.000	0.000
399	A	1427	GLY	0	0.109	0.029	64.974	0.004	0.004	0.000	0.000	0.000	0.000
400	A	1428	PRO	0	-0.055	-0.007	66.846	-0.018	-0.018	0.000	0.000	0.000	0.000
401	A	1429	GLY	0	0.015	-0.006	65.604	-0.016	-0.016	0.000	0.000	0.000	0.000
402	A	1430	ALA	0	-0.061	-0.023	61.053	0.018	0.018	0.000	0.000	0.000	0.000
403	A	1431	TYR	0	0.051	0.039	60.025	0.059	0.059	0.000	0.000	0.000	0.000
404	A	1432	ASN	0	-0.017	-0.028	55.408	-0.036	-0.036	0.000	0.000	0.000	0.000
405	A	1433	LEU	0	0.024	0.030	54.678	0.047	0.047	0.000	0.000	0.000	0.000
406	A	1434	PRO	0	-0.012	0.003	50.780	0.059	0.059	0.000	0.000	0.000	0.000
407	A	1435	CYS	0	-0.050	-0.006	50.002	-0.032	-0.032	0.000	0.000	0.000	0.000
408	A	1436	LEU	0	0.050	0.011	44.432	0.070	0.070	0.000	0.000	0.000	0.000
409	A	1437	LEU	0	0.003	0.004	42.224	0.153	0.153	0.000	0.000	0.000	0.000
410	A	1438	PRO	0	0.050	0.040	45.668	-0.143	-0.143	0.000	0.000	0.000	0.000
411	A	1439	GLN	0	0.021	-0.004	47.943	0.101	0.101	0.000	0.000	0.000	0.000
412	A	1440	GLU	-1	-0.771	-0.884	48.621	5.986	5.986	0.000	0.000	0.000	0.000
413	A	1441	TYR	0	-0.007	-0.008	42.298	0.140	0.140	0.000	0.000	0.000	0.000
414	A	1442	ILE	0	-0.012	0.014	45.053	0.111	0.111	0.000	0.000	0.000	0.000
415	A	1443	SER	0	-0.035	-0.030	46.720	0.027	0.027	0.000	0.000	0.000	0.000
416	A	1444	HIS	0	-0.033	-0.009	41.229	-0.163	-0.163	0.000	0.000	0.000	0.000
417	A	1445	LEU	0	-0.012	-0.021	40.262	0.076	0.076	0.000	0.000	0.000	0.000
418	A	1446	ALA	0	-0.015	0.005	43.192	0.073	0.073	0.000	0.000	0.000	0.000
419	A	1447	SER	0	-0.068	-0.020	45.913	-0.033	-0.033	0.000	0.000	0.000	0.000
420	A	1448	GLU	-1	-0.910	-0.976	40.841	7.359	7.359	0.000	0.000	0.000	0.000
421	A	1449	GLN	0	-0.020	0.011	41.047	0.202	0.202	0.000	0.000	0.000	0.000
422	A	1450	ALA	0	-0.056	-0.032	36.157	0.109	0.109	0.000	0.000	0.000	0.000
423	A	1451	PRO	0	-0.043	-0.007	33.554	0.002	0.002	0.000	0.000	0.000	0.000
424	A	1452	THR	0	0.023	0.005	33.166	0.236	0.236	0.000	0.000	0.000	0.000
425	A	1453	VAL	0	-0.040	-0.010	26.814	0.127	0.127	0.000	0.000	0.000	0.000
426	A	1454	GLY	0	-0.013	-0.013	26.917	0.085	0.085	0.000	0.000	0.000	0.000
427	A	1455	GLU	-1	-0.874	-0.941	26.504	10.638	10.638	0.000	0.000	0.000	0.000
428	A	1456	ALA	0	0.003	0.006	29.121	-0.363	-0.363	0.000	0.000	0.000	0.000
429	A	1457	ALA	0	0.010	0.014	29.726	0.322	0.322	0.000	0.000	0.000	0.000
430	A	1458	LEU	0	-0.027	0.006	28.010	-0.279	-0.279	0.000	0.000	0.000	0.000
431	A	1459	LEU	0	-0.009	-0.013	31.232	-0.060	-0.060	0.000	0.000	0.000	0.000
432	A	1460	HIS	0	-0.020	-0.010	30.208	-0.011	-0.011	0.000	0.000	0.000	0.000
433	A	1461	TYR	0	-0.073	-0.038	35.288	-0.168	-0.168	0.000	0.000	0.000	0.000
434	A	1462	VAL	0	0.019	0.011	37.245	0.055	0.055	0.000	0.000	0.000	0.000
435	A	1463	ASP	-1	-0.802	-0.902	39.959	6.631	6.631	0.000	0.000	0.000	0.000
436	A	1464	PRO	0	-0.031	-0.009	42.715	0.123	0.123	0.000	0.000	0.000	0.000
437	A	1465	ASP	-1	-0.895	-0.938	44.325	6.370	6.370	0.000	0.000	0.000	0.000
438	A	1466	THR	0	-0.129	-0.078	42.816	0.097	0.097	0.000	0.000	0.000	0.000
439	A	1467	GLY	0	0.006	0.001	39.881	0.130	0.130	0.000	0.000	0.000	0.000
440	A	1468	ARG	1	0.904	0.957	38.032	-7.160	-7.160	0.000	0.000	0.000	0.000
441	A	1469	ASN	0	-0.002	-0.019	34.123	-0.066	-0.066	0.000	0.000	0.000	0.000
442	A	1470	LEU	0	-0.068	-0.034	37.321	-0.033	-0.033	0.000	0.000	0.000	0.000
443	A	1471	GLY	0	0.011	-0.004	37.405	-0.061	-0.061	0.000	0.000	0.000	0.000
444	A	1472	GLU	-1	-0.859	-0.924	30.328	9.909	9.909	0.000	0.000	0.000	0.000
445	A	1473	PHE	0	-0.014	-0.013	34.760	-0.176	-0.176	0.000	0.000	0.000	0.000
446	A	1474	LYS	1	0.805	0.908	30.137	-9.372	-9.372	0.000	0.000	0.000	0.000
447	A	1475	ALA	0	0.015	0.014	34.253	-0.261	-0.261	0.000	0.000	0.000	0.000
448	A	1476	TYR	0	-0.042	-0.048	32.689	0.424	0.424	0.000	0.000	0.000	0.000
449	A	1477	PRO	0	0.064	0.020	33.612	-0.240	-0.240	0.000	0.000	0.000	0.000
450	A	1478	ASP	-1	-0.921	-0.973	36.202	7.644	7.644	0.000	0.000	0.000	0.000
451	A	1479	GLY	0	-0.031	-0.005	39.028	-0.195	-0.195	0.000	0.000	0.000	0.000
452	A	1480	PHE	0	-0.043	-0.035	37.990	-0.192	-0.192	0.000	0.000	0.000	0.000
453	A	1481	LEU	0	0.021	0.018	38.365	0.233	0.233	0.000	0.000	0.000	0.000
454	A	1482	THR	0	-0.022	-0.015	35.540	-0.154	-0.154	0.000	0.000	0.000	0.000
455	A	1483	CYS	0	-0.014	-0.016	36.436	0.055	0.055	0.000	0.000	0.000	0.000
456	A	1484	VAL	0	0.088	0.052	33.914	-0.084	-0.084	0.000	0.000	0.000	0.000
457	A	1485	PRO	0	0.000	0.020	37.181	0.012	0.012	0.000	0.000	0.000	0.000
458	A	1486	ASN	0	-0.029	-0.036	39.278	0.164	0.164	0.000	0.000	0.000	0.000
459	A	1487	GLY	0	0.041	0.008	40.324	0.038	0.038	0.000	0.000	0.000	0.000
460	A	1488	ALA	0	0.030	0.016	43.175	-0.039	-0.039	0.000	0.000	0.000	0.000
461	A	1489	SER	0	-0.031	-0.010	46.041	-0.042	-0.042	0.000	0.000	0.000	0.000
462	A	1490	SER	0	-0.121	-0.058	43.567	-0.023	-0.023	0.000	0.000	0.000	0.000
463	A	1491	GLY	0	0.081	0.030	43.091	0.019	0.019	0.000	0.000	0.000	0.000
464	A	1492	PRO	0	0.011	-0.012	42.547	-0.049	-0.049	0.000	0.000	0.000	0.000
465	A	1493	GLN	0	0.045	0.028	44.366	-0.014	-0.014	0.000	0.000	0.000	0.000
466	A	1494	GLN	0	-0.022	0.002	45.750	0.006	0.006	0.000	0.000	0.000	0.000
467	A	1495	LEU	0	-0.026	-0.001	41.690	0.018	0.018	0.000	0.000	0.000	0.000
468	A	1496	PRO	0	0.007	0.016	45.563	-0.129	-0.129	0.000	0.000	0.000	0.000
469	A	1497	ILE	0	0.004	-0.002	46.840	0.128	0.128	0.000	0.000	0.000	0.000
470	A	1498	ASN	0	0.034	0.004	48.083	-0.115	-0.115	0.000	0.000	0.000	0.000
471	A	1499	GLY	0	0.003	0.009	43.943	0.028	0.028	0.000	0.000	0.000	0.000
472	A	1500	VAL	0	0.011	0.010	41.757	-0.137	-0.137	0.000	0.000	0.000	0.000
473	A	1501	PHE	0	-0.040	-0.024	38.638	0.154	0.154	0.000	0.000	0.000	0.000
474	A	1502	VAL	0	0.014	0.016	35.252	-0.073	-0.073	0.000	0.000	0.000	0.000
475	A	1503	PHE	0	-0.006	-0.013	29.827	0.122	0.122	0.000	0.000	0.000	0.000
476	A	1504	VAL	0	-0.032	-0.004	28.675	0.015	0.015	0.000	0.000	0.000	0.000
477	A	1505	SER	0	0.004	-0.003	26.066	0.295	0.295	0.000	0.000	0.000	0.000
478	A	1506	TRP	0	0.005	0.009	26.653	-0.283	-0.283	0.000	0.000	0.000	0.000
479	A	1507	VAL	0	-0.029	-0.022	25.275	0.474	0.474	0.000	0.000	0.000	0.000
480	A	1508	SER	0	0.007	-0.005	23.772	-0.225	-0.225	0.000	0.000	0.000	0.000
481	A	1509	ARG	1	0.966	0.965	25.851	-9.541	-9.541	0.000	0.000	0.000	0.000
482	A	1510	PHE	0	-0.039	-0.026	25.822	-0.367	-0.367	0.000	0.000	0.000	0.000
483	A	1511	TYR	0	-0.016	0.024	24.781	0.301	0.301	0.000	0.000	0.000	0.000
484	A	1512	GLN	0	0.059	0.026	26.912	-0.188	-0.188	0.000	0.000	0.000	0.000
485	A	1513	LEU	0	-0.007	-0.005	28.723	0.150	0.150	0.000	0.000	0.000	0.000
486	A	1514	LYS	1	0.942	0.976	28.873	-10.093	-10.093	0.000	0.000	0.000	0.000
487	A	1515	PRO	0	-0.012	-0.008	32.729	-0.143	-0.143	0.000	0.000	0.000	0.000
488	A	1516	VAL	0	0.008	0.003	36.264	-0.017	-0.017	0.000	0.000	0.000	0.000
489	A	1517	GLY	0	0.019	0.020	39.053	-0.126	-0.126	0.000	0.000	0.000	0.000
490	A	1518	THR	0	-0.036	-0.021	41.313	0.139	0.139	0.000	0.000	0.000	0.000
491	A	1519	ALA	0	0.019	0.019	43.065	-0.164	-0.164	0.000	0.000	0.000	0.000
492	A	1520	SER	0	-0.020	-0.009	44.746	0.052	0.052	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:1029:ASP)