FMO DATABASE

FMODB ID: 137YZ

Calculation Name: 3FAY-A-Xray549

Preferred Name: Ras GTPase-activating-like protein IQGAP1

Target Type: SINGLE PROTEIN

Ligand Name: 2-amino-2-hydroxymethyl-propane-1,3-diol

Ligand 3-letter code: TRS

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3FAY

Chain ID: A

ChEMBL ID: CHEMBL4295763

UniProt ID: P46940

Base Structure: X-ray

Registration Date: 2025-10-12

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	379
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6092686.073305
FMO2-HF: Nuclear repulsion	5941571.509567
FMO2-HF: Total energy	-151114.563737
FMO2-MP2: Total energy	-151557.313888

3D Structure Molmil

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:961:ALA)

Summations of interaction energy for fragment #1(A:961:ALA)

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.
-160.654	-153.552	10.101	-9.608	-7.594	-0.121

Interaction energy analysis for fragmet #1(A:961:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.792 / q_NPA : 0.874

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	963	LYS	1	0.829	0.902	2.977	47.668	49.621	0.019	-0.846	-1.126	-0.001
4	A	964	GLU	-1	-0.741	-0.858	1.941	-107.929	-102.955	10.083	-8.716	-6.340	-0.120
5	A	965	LYS	1	0.820	0.908	4.305	40.690	40.865	-0.001	-0.046	-0.128	0.000
6	A	966	ARG	1	0.850	0.901	6.894	30.360	30.360	0.000	0.000	0.000	0.000
7	A	967	GLU	-1	-0.782	-0.884	6.359	-38.272	-38.272	0.000	0.000	0.000	0.000
8	A	968	LYS	1	0.903	0.958	8.405	28.360	28.360	0.000	0.000	0.000	0.000
9	A	969	LEU	0	-0.025	-0.013	10.319	2.833	2.833	0.000	0.000	0.000	0.000
10	A	970	GLU	-1	-0.899	-0.942	11.981	-21.640	-21.640	0.000	0.000	0.000	0.000
11	A	971	ALA	0	0.035	0.027	12.887	1.804	1.804	0.000	0.000	0.000	0.000
12	A	972	TYR	0	-0.016	-0.036	13.363	0.769	0.769	0.000	0.000	0.000	0.000
13	A	973	GLN	0	-0.041	-0.020	16.322	1.935	1.935	0.000	0.000	0.000	0.000
14	A	974	HIS	0	0.013	0.011	17.623	1.169	1.169	0.000	0.000	0.000	0.000
15	A	975	LEU	0	0.051	0.034	18.755	0.980	0.980	0.000	0.000	0.000	0.000
16	A	976	PHE	0	0.012	-0.022	19.057	0.784	0.784	0.000	0.000	0.000	0.000
17	A	977	TYR	0	0.053	0.032	22.138	0.951	0.951	0.000	0.000	0.000	0.000
18	A	978	LEU	0	0.013	0.025	23.439	0.692	0.692	0.000	0.000	0.000	0.000
19	A	979	LEU	0	-0.001	-0.011	23.856	0.643	0.643	0.000	0.000	0.000	0.000
20	A	980	GLN	0	-0.022	-0.008	26.581	0.565	0.565	0.000	0.000	0.000	0.000
21	A	981	THR	0	-0.010	-0.016	27.483	0.474	0.474	0.000	0.000	0.000	0.000
22	A	982	ASN	0	-0.069	-0.025	28.373	0.776	0.776	0.000	0.000	0.000	0.000
23	A	983	PRO	0	0.034	0.020	30.785	-0.138	-0.138	0.000	0.000	0.000	0.000
24	A	984	THR	0	0.021	-0.001	32.826	0.105	0.105	0.000	0.000	0.000	0.000
25	A	985	TYR	0	-0.002	-0.027	28.077	0.106	0.106	0.000	0.000	0.000	0.000
26	A	986	LEU	0	0.035	0.009	27.542	0.027	0.027	0.000	0.000	0.000	0.000
27	A	987	ALA	0	-0.012	-0.011	31.289	0.182	0.182	0.000	0.000	0.000	0.000
28	A	988	LYS	1	0.900	0.972	32.925	9.420	9.420	0.000	0.000	0.000	0.000
29	A	989	LEU	0	0.035	0.021	28.131	0.152	0.152	0.000	0.000	0.000	0.000
30	A	990	ILE	0	-0.023	-0.026	32.200	0.109	0.109	0.000	0.000	0.000	0.000
31	A	991	PHE	0	-0.041	-0.008	34.911	0.209	0.209	0.000	0.000	0.000	0.000
32	A	992	GLN	0	-0.018	-0.002	33.504	0.434	0.434	0.000	0.000	0.000	0.000
33	A	993	MET	0	-0.038	-0.004	31.413	-0.149	-0.149	0.000	0.000	0.000	0.000
34	A	994	PRO	0	0.004	0.007	35.556	0.277	0.277	0.000	0.000	0.000	0.000
35	A	995	GLN	0	0.032	0.024	38.723	-0.154	-0.154	0.000	0.000	0.000	0.000
36	A	996	ASN	0	-0.016	-0.005	36.937	0.331	0.331	0.000	0.000	0.000	0.000
37	A	997	LYS	1	0.978	0.968	40.905	6.930	6.930	0.000	0.000	0.000	0.000
38	A	998	SER	0	-0.040	-0.010	38.749	0.041	0.041	0.000	0.000	0.000	0.000
39	A	999	THR	0	0.050	-0.001	37.097	0.034	0.034	0.000	0.000	0.000	0.000
40	A	1000	LYS	1	0.933	0.978	32.419	9.302	9.302	0.000	0.000	0.000	0.000
41	A	1001	PHE	0	0.034	0.024	27.581	-0.101	-0.101	0.000	0.000	0.000	0.000
42	A	1002	MET	0	0.098	0.053	30.755	-0.358	-0.358	0.000	0.000	0.000	0.000
43	A	1003	ASP	-1	-0.761	-0.856	31.902	-8.958	-8.958	0.000	0.000	0.000	0.000
44	A	1004	SER	0	-0.086	-0.039	28.968	-0.222	-0.222	0.000	0.000	0.000	0.000
45	A	1005	VAL	0	0.032	0.014	26.377	-0.235	-0.235	0.000	0.000	0.000	0.000
46	A	1006	ILE	0	0.013	0.001	27.649	-0.279	-0.279	0.000	0.000	0.000	0.000
47	A	1007	PHE	0	-0.011	-0.023	29.919	0.000	0.000	0.000	0.000	0.000	0.000
48	A	1008	THR	0	0.002	0.008	24.640	0.164	0.164	0.000	0.000	0.000	0.000
49	A	1009	LEU	0	0.010	0.019	23.460	-0.278	-0.278	0.000	0.000	0.000	0.000
50	A	1010	TYR	0	-0.006	0.001	26.370	0.008	0.008	0.000	0.000	0.000	0.000
51	A	1011	ASN	0	-0.050	-0.031	25.773	-0.035	-0.035	0.000	0.000	0.000	0.000
52	A	1012	TYR	0	-0.029	-0.042	28.547	0.273	0.273	0.000	0.000	0.000	0.000
53	A	1013	ALA	0	-0.044	-0.023	31.733	0.383	0.383	0.000	0.000	0.000	0.000
54	A	1014	SER	0	-0.082	-0.042	30.475	0.247	0.247	0.000	0.000	0.000	0.000
55	A	1015	ASN	0	-0.014	-0.026	29.959	0.364	0.364	0.000	0.000	0.000	0.000
56	A	1016	GLN	0	0.046	0.011	34.030	-0.095	-0.095	0.000	0.000	0.000	0.000
57	A	1017	ARG	1	0.890	0.943	27.835	11.251	11.251	0.000	0.000	0.000	0.000
58	A	1018	GLU	-1	-0.753	-0.842	28.870	-10.998	-10.998	0.000	0.000	0.000	0.000
59	A	1019	GLU	-1	-0.808	-0.867	32.632	-8.025	-8.025	0.000	0.000	0.000	0.000
60	A	1020	TYR	0	-0.023	-0.032	35.652	0.008	0.008	0.000	0.000	0.000	0.000
61	A	1021	LEU	0	-0.007	-0.004	30.713	0.155	0.155	0.000	0.000	0.000	0.000
62	A	1022	LEU	0	0.006	0.012	33.117	0.019	0.019	0.000	0.000	0.000	0.000
63	A	1023	LEU	0	-0.036	-0.006	34.976	0.213	0.213	0.000	0.000	0.000	0.000
64	A	1024	ARG	1	0.945	0.980	34.109	9.227	9.227	0.000	0.000	0.000	0.000
65	A	1025	LEU	0	-0.028	0.015	32.137	0.144	0.144	0.000	0.000	0.000	0.000
66	A	1026	PHE	0	-0.009	-0.020	35.916	0.136	0.136	0.000	0.000	0.000	0.000
67	A	1027	LYS	1	0.918	0.968	38.926	7.445	7.445	0.000	0.000	0.000	0.000
68	A	1028	THR	0	0.001	-0.015	37.005	0.155	0.155	0.000	0.000	0.000	0.000
69	A	1029	ALA	0	0.015	-0.001	37.157	0.085	0.085	0.000	0.000	0.000	0.000
70	A	1030	LEU	0	-0.042	-0.014	39.126	0.129	0.129	0.000	0.000	0.000	0.000
71	A	1031	GLN	0	0.026	0.008	42.714	0.013	0.013	0.000	0.000	0.000	0.000
72	A	1032	GLU	-1	-0.797	-0.866	39.818	-7.516	-7.516	0.000	0.000	0.000	0.000
73	A	1033	GLU	-1	-0.791	-0.896	42.139	-7.564	-7.564	0.000	0.000	0.000	0.000
74	A	1034	ILE	0	-0.030	-0.032	43.701	0.151	0.151	0.000	0.000	0.000	0.000
75	A	1035	LYS	1	0.882	0.942	43.027	7.523	7.523	0.000	0.000	0.000	0.000
76	A	1036	SER	0	-0.046	-0.053	43.704	0.222	0.222	0.000	0.000	0.000	0.000
77	A	1037	LYS	1	0.807	0.902	39.665	7.912	7.912	0.000	0.000	0.000	0.000
78	A	1038	VAL	0	-0.046	0.000	46.177	0.090	0.090	0.000	0.000	0.000	0.000
79	A	1039	ASP	-1	-0.874	-0.924	49.443	-6.388	-6.388	0.000	0.000	0.000	0.000
80	A	1040	GLN	0	-0.071	-0.055	52.366	0.097	0.097	0.000	0.000	0.000	0.000
81	A	1041	ILE	0	0.050	0.038	53.620	0.076	0.076	0.000	0.000	0.000	0.000
82	A	1042	GLN	0	0.003	0.005	54.642	-0.049	-0.049	0.000	0.000	0.000	0.000
83	A	1043	GLU	-1	-0.826	-0.918	50.492	-6.385	-6.385	0.000	0.000	0.000	0.000
84	A	1044	ILE	0	0.012	0.011	49.257	-0.124	-0.124	0.000	0.000	0.000	0.000
85	A	1045	VAL	0	-0.046	-0.014	50.531	-0.086	-0.086	0.000	0.000	0.000	0.000
86	A	1046	THR	0	-0.058	-0.037	52.353	-0.011	-0.011	0.000	0.000	0.000	0.000
87	A	1047	GLY	0	0.026	0.019	49.270	-0.022	-0.022	0.000	0.000	0.000	0.000
88	A	1048	ASN	0	-0.072	-0.049	43.865	-0.029	-0.029	0.000	0.000	0.000	0.000
89	A	1049	PRO	0	0.048	0.042	44.206	-0.146	-0.146	0.000	0.000	0.000	0.000
90	A	1050	THR	0	0.037	-0.002	38.261	0.065	0.065	0.000	0.000	0.000	0.000
91	A	1051	VAL	0	0.018	0.004	38.995	-0.157	-0.157	0.000	0.000	0.000	0.000
92	A	1052	ILE	0	0.019	0.016	40.846	-0.013	-0.013	0.000	0.000	0.000	0.000
93	A	1053	LYS	1	0.752	0.874	41.413	7.546	7.546	0.000	0.000	0.000	0.000
94	A	1054	MET	0	0.040	0.039	35.163	-0.039	-0.039	0.000	0.000	0.000	0.000
95	A	1055	VAL	0	0.030	0.017	39.323	-0.092	-0.092	0.000	0.000	0.000	0.000
96	A	1056	VAL	0	-0.047	-0.028	41.254	0.043	0.043	0.000	0.000	0.000	0.000
97	A	1057	SER	0	-0.086	-0.049	38.002	0.072	0.072	0.000	0.000	0.000	0.000
98	A	1058	PHE	0	0.048	0.028	35.403	0.018	0.018	0.000	0.000	0.000	0.000
99	A	1059	ASN	0	-0.108	-0.066	38.928	0.085	0.085	0.000	0.000	0.000	0.000
100	A	1060	ARG	1	0.843	0.917	40.705	7.360	7.360	0.000	0.000	0.000	0.000
101	A	1061	GLY	0	0.069	0.051	38.813	-0.072	-0.072	0.000	0.000	0.000	0.000
102	A	1062	ALA	0	0.027	0.000	39.130	0.226	0.226	0.000	0.000	0.000	0.000
103	A	1063	ARG	1	0.807	0.866	40.068	8.185	8.185	0.000	0.000	0.000	0.000
104	A	1064	GLY	0	0.035	0.016	42.445	0.203	0.203	0.000	0.000	0.000	0.000
105	A	1065	GLN	0	0.047	0.035	43.123	0.124	0.124	0.000	0.000	0.000	0.000
106	A	1066	ASN	0	0.002	-0.014	44.925	0.251	0.251	0.000	0.000	0.000	0.000
107	A	1067	ALA	0	0.019	0.012	46.776	0.173	0.173	0.000	0.000	0.000	0.000
108	A	1068	LEU	0	-0.004	0.003	47.950	0.194	0.194	0.000	0.000	0.000	0.000
109	A	1069	ARG	1	0.974	0.994	48.460	6.715	6.715	0.000	0.000	0.000	0.000
110	A	1070	GLN	0	-0.048	-0.024	50.063	0.034	0.034	0.000	0.000	0.000	0.000
111	A	1071	ILE	0	-0.047	-0.016	51.750	0.152	0.152	0.000	0.000	0.000	0.000
112	A	1072	LEU	0	0.004	-0.001	52.794	0.139	0.139	0.000	0.000	0.000	0.000
113	A	1073	ALA	0	0.033	0.021	53.844	0.104	0.104	0.000	0.000	0.000	0.000
114	A	1074	PRO	0	-0.052	-0.028	55.861	0.073	0.073	0.000	0.000	0.000	0.000
115	A	1075	VAL	0	0.035	0.022	59.444	0.068	0.068	0.000	0.000	0.000	0.000
116	A	1076	VAL	0	0.015	-0.005	55.826	0.068	0.068	0.000	0.000	0.000	0.000
117	A	1077	LYS	1	0.953	0.981	55.265	5.857	5.857	0.000	0.000	0.000	0.000
118	A	1078	GLU	-1	-0.795	-0.869	60.075	-4.933	-4.933	0.000	0.000	0.000	0.000
119	A	1079	ILE	0	-0.062	-0.031	61.339	0.084	0.084	0.000	0.000	0.000	0.000
120	A	1080	MET	0	-0.077	-0.019	57.212	0.026	0.026	0.000	0.000	0.000	0.000
121	A	1081	ASP	-1	-0.876	-0.932	61.474	-5.232	-5.232	0.000	0.000	0.000	0.000
122	A	1082	ASP	-1	-0.856	-0.919	64.279	-4.607	-4.607	0.000	0.000	0.000	0.000
123	A	1083	LYS	1	0.909	0.937	64.830	4.981	4.981	0.000	0.000	0.000	0.000
124	A	1084	SER	0	-0.086	-0.038	68.555	0.047	0.047	0.000	0.000	0.000	0.000
125	A	1085	LEU	0	0.020	0.026	65.767	0.055	0.055	0.000	0.000	0.000	0.000
126	A	1086	ASN	0	-0.027	-0.019	69.387	-0.075	-0.075	0.000	0.000	0.000	0.000
127	A	1087	ILE	0	0.039	0.008	66.045	0.045	0.045	0.000	0.000	0.000	0.000
128	A	1088	LYS	1	0.901	0.953	70.403	4.459	4.459	0.000	0.000	0.000	0.000
129	A	1089	THR	0	0.042	-0.010	70.075	0.068	0.068	0.000	0.000	0.000	0.000
130	A	1090	ASP	-1	-0.833	-0.897	71.902	-4.404	-4.404	0.000	0.000	0.000	0.000
131	A	1091	PRO	0	0.036	0.005	73.841	0.019	0.019	0.000	0.000	0.000	0.000
132	A	1092	VAL	0	0.049	0.019	75.575	0.058	0.058	0.000	0.000	0.000	0.000
133	A	1093	ASP	-1	-0.875	-0.929	71.242	-4.549	-4.549	0.000	0.000	0.000	0.000
134	A	1094	ILE	0	-0.113	-0.033	74.587	0.018	0.018	0.000	0.000	0.000	0.000
135	A	1095	TYR	0	-0.025	-0.032	77.080	0.052	0.052	0.000	0.000	0.000	0.000
136	A	1096	LYS	1	0.869	0.925	75.099	4.298	4.298	0.000	0.000	0.000	0.000
137	A	1097	SER	0	-0.030	-0.031	75.029	-0.017	-0.017	0.000	0.000	0.000	0.000
138	A	1098	TRP	0	-0.023	-0.022	77.059	0.013	0.013	0.000	0.000	0.000	0.000
139	A	1099	VAL	0	0.021	0.014	80.720	0.039	0.039	0.000	0.000	0.000	0.000
140	A	1100	ASN	0	0.007	-0.009	77.154	-0.013	-0.013	0.000	0.000	0.000	0.000
141	A	1101	GLN	0	0.019	0.017	78.204	-0.014	-0.014	0.000	0.000	0.000	0.000
142	A	1102	MET	0	-0.009	0.012	80.554	0.046	0.046	0.000	0.000	0.000	0.000
143	A	1103	GLU	-1	-0.786	-0.847	81.174	-3.953	-3.953	0.000	0.000	0.000	0.000
144	A	1104	SER	0	-0.053	-0.032	79.841	0.021	0.021	0.000	0.000	0.000	0.000
145	A	1105	GLN	0	-0.076	-0.046	81.288	0.004	0.004	0.000	0.000	0.000	0.000
146	A	1106	THR	0	-0.054	-0.028	84.578	0.050	0.050	0.000	0.000	0.000	0.000
147	A	1107	GLY	0	-0.022	-0.002	85.063	0.031	0.031	0.000	0.000	0.000	0.000
148	A	1108	GLU	-1	-0.979	-0.983	86.113	-3.551	-3.551	0.000	0.000	0.000	0.000
149	A	1109	ALA	0	-0.014	-0.014	85.184	-0.033	-0.033	0.000	0.000	0.000	0.000
150	A	1110	SER	0	-0.011	-0.009	84.525	0.061	0.061	0.000	0.000	0.000	0.000
151	A	1111	LYS	1	0.954	0.971	86.573	3.456	3.456	0.000	0.000	0.000	0.000
152	A	1112	LEU	0	-0.048	-0.015	86.117	0.029	0.029	0.000	0.000	0.000	0.000
153	A	1113	PRO	0	0.039	0.033	84.174	-0.030	-0.030	0.000	0.000	0.000	0.000
154	A	1114	TYR	0	0.012	-0.025	79.295	-0.026	-0.026	0.000	0.000	0.000	0.000
155	A	1115	ASP	-1	-0.921	-0.957	77.953	-4.253	-4.253	0.000	0.000	0.000	0.000
156	A	1116	VAL	0	-0.019	-0.001	79.659	0.061	0.061	0.000	0.000	0.000	0.000
157	A	1117	THR	0	0.029	0.011	79.439	-0.056	-0.056	0.000	0.000	0.000	0.000
158	A	1118	PRO	0	0.051	-0.005	77.202	0.033	0.033	0.000	0.000	0.000	0.000
159	A	1119	GLU	-1	-0.872	-0.924	79.848	-3.857	-3.857	0.000	0.000	0.000	0.000
160	A	1120	GLN	0	0.034	0.018	83.466	0.011	0.011	0.000	0.000	0.000	0.000
161	A	1121	ALA	0	-0.033	-0.002	80.639	0.028	0.028	0.000	0.000	0.000	0.000
162	A	1122	LEU	0	-0.008	-0.028	80.288	0.023	0.023	0.000	0.000	0.000	0.000
163	A	1123	ALA	0	-0.021	-0.002	83.654	0.033	0.033	0.000	0.000	0.000	0.000
164	A	1124	HIS	1	0.856	0.952	85.000	3.814	3.814	0.000	0.000	0.000	0.000
165	A	1125	GLU	-1	-0.738	-0.857	85.666	-3.717	-3.717	0.000	0.000	0.000	0.000
166	A	1126	GLU	-1	-0.862	-0.929	85.091	-3.769	-3.769	0.000	0.000	0.000	0.000
167	A	1127	VAL	0	-0.023	-0.016	80.371	-0.057	-0.057	0.000	0.000	0.000	0.000
168	A	1128	LYS	1	0.842	0.911	81.174	3.671	3.671	0.000	0.000	0.000	0.000
169	A	1129	THR	0	0.012	-0.003	82.032	-0.035	-0.035	0.000	0.000	0.000	0.000
170	A	1130	ARG	1	0.829	0.908	78.917	4.017	4.017	0.000	0.000	0.000	0.000
171	A	1131	LEU	0	0.027	0.020	76.090	-0.059	-0.059	0.000	0.000	0.000	0.000
172	A	1132	ASP	-1	-0.807	-0.898	77.476	-4.060	-4.060	0.000	0.000	0.000	0.000
173	A	1133	SER	0	-0.026	-0.008	78.305	-0.056	-0.056	0.000	0.000	0.000	0.000
174	A	1134	SER	0	0.004	-0.001	73.734	-0.043	-0.043	0.000	0.000	0.000	0.000
175	A	1135	ILE	0	-0.014	-0.001	73.321	-0.078	-0.078	0.000	0.000	0.000	0.000
176	A	1136	ARG	1	0.771	0.872	74.070	4.098	4.098	0.000	0.000	0.000	0.000
177	A	1137	ASN	0	0.000	0.000	72.186	-0.031	-0.031	0.000	0.000	0.000	0.000
178	A	1138	MET	0	0.023	0.015	67.361	-0.093	-0.093	0.000	0.000	0.000	0.000
179	A	1139	ARG	1	0.946	0.999	68.965	4.268	4.268	0.000	0.000	0.000	0.000
180	A	1140	ALA	0	0.008	0.003	69.752	-0.058	-0.058	0.000	0.000	0.000	0.000
181	A	1141	VAL	0	-0.003	-0.004	65.756	-0.059	-0.059	0.000	0.000	0.000	0.000
182	A	1142	THR	0	-0.019	-0.025	64.674	-0.112	-0.112	0.000	0.000	0.000	0.000
183	A	1143	ASP	-1	-0.798	-0.886	65.068	-4.842	-4.842	0.000	0.000	0.000	0.000
184	A	1144	LYS	1	0.847	0.920	64.965	4.862	4.862	0.000	0.000	0.000	0.000
185	A	1145	PHE	0	0.044	0.016	58.540	-0.075	-0.075	0.000	0.000	0.000	0.000
186	A	1146	LEU	0	-0.021	0.004	61.209	-0.083	-0.083	0.000	0.000	0.000	0.000
187	A	1147	SER	0	-0.004	-0.018	62.372	-0.035	-0.035	0.000	0.000	0.000	0.000
188	A	1148	ALA	0	-0.012	0.021	60.057	-0.033	-0.033	0.000	0.000	0.000	0.000
189	A	1149	ILE	0	0.011	0.010	56.855	-0.098	-0.098	0.000	0.000	0.000	0.000
190	A	1150	VAL	0	-0.033	-0.020	58.250	-0.065	-0.065	0.000	0.000	0.000	0.000
191	A	1151	SER	0	-0.054	-0.042	60.424	-0.031	-0.031	0.000	0.000	0.000	0.000
192	A	1152	SER	0	-0.018	-0.025	55.719	-0.041	-0.041	0.000	0.000	0.000	0.000
193	A	1153	VAL	0	0.051	0.022	54.963	-0.139	-0.139	0.000	0.000	0.000	0.000
194	A	1154	ASP	-1	-0.871	-0.927	53.170	-6.025	-6.025	0.000	0.000	0.000	0.000
195	A	1155	LYS	1	0.818	0.914	51.682	5.717	5.717	0.000	0.000	0.000	0.000
196	A	1156	ILE	0	-0.036	-0.002	49.313	-0.132	-0.132	0.000	0.000	0.000	0.000
197	A	1157	PRO	0	-0.003	0.004	44.668	-0.016	-0.016	0.000	0.000	0.000	0.000
198	A	1158	TYR	0	0.011	-0.012	43.652	-0.034	-0.034	0.000	0.000	0.000	0.000
199	A	1159	GLY	0	0.050	0.012	42.858	0.037	0.037	0.000	0.000	0.000	0.000
200	A	1160	MET	0	-0.029	-0.002	43.784	0.019	0.019	0.000	0.000	0.000	0.000
201	A	1161	ARG	1	0.817	0.886	46.337	6.235	6.235	0.000	0.000	0.000	0.000
202	A	1162	PHE	0	0.012	0.018	42.242	0.071	0.071	0.000	0.000	0.000	0.000
203	A	1163	ILE	0	0.013	0.005	42.020	0.022	0.022	0.000	0.000	0.000	0.000
204	A	1164	ALA	0	-0.008	-0.014	45.972	0.070	0.070	0.000	0.000	0.000	0.000
205	A	1165	LYS	1	0.910	0.973	49.210	6.408	6.408	0.000	0.000	0.000	0.000
206	A	1166	VAL	0	0.038	0.017	44.593	0.057	0.057	0.000	0.000	0.000	0.000
207	A	1167	LEU	0	-0.027	0.004	47.910	0.022	0.022	0.000	0.000	0.000	0.000
208	A	1168	LYS	1	0.861	0.910	49.269	5.776	5.776	0.000	0.000	0.000	0.000
209	A	1169	ASP	-1	-0.886	-0.948	50.528	-6.130	-6.130	0.000	0.000	0.000	0.000
210	A	1170	SER	0	-0.001	-0.030	47.910	0.003	0.003	0.000	0.000	0.000	0.000
211	A	1171	LEU	0	-0.055	-0.031	50.244	0.032	0.032	0.000	0.000	0.000	0.000
212	A	1172	HIS	0	-0.029	-0.021	52.908	0.155	0.155	0.000	0.000	0.000	0.000
213	A	1173	GLU	-1	-0.979	-0.973	50.031	-6.357	-6.357	0.000	0.000	0.000	0.000
214	A	1174	LYS	1	0.811	0.899	49.630	6.505	6.505	0.000	0.000	0.000	0.000
215	A	1175	PHE	0	-0.033	-0.021	52.428	0.038	0.038	0.000	0.000	0.000	0.000
216	A	1176	PRO	0	-0.015	-0.006	56.862	0.069	0.069	0.000	0.000	0.000	0.000
217	A	1177	ASP	-1	-0.942	-0.964	59.388	-5.303	-5.303	0.000	0.000	0.000	0.000
218	A	1178	ALA	0	0.006	0.015	58.899	0.078	0.078	0.000	0.000	0.000	0.000
219	A	1179	GLY	0	0.009	0.009	60.984	0.028	0.028	0.000	0.000	0.000	0.000
220	A	1180	GLU	-1	-0.775	-0.894	59.838	-5.558	-5.558	0.000	0.000	0.000	0.000
221	A	1181	ASP	-1	-0.869	-0.923	60.819	-5.100	-5.100	0.000	0.000	0.000	0.000
222	A	1182	GLU	-1	-0.875	-0.933	59.102	-5.438	-5.438	0.000	0.000	0.000	0.000
223	A	1183	LEU	0	0.043	0.015	55.845	-0.107	-0.107	0.000	0.000	0.000	0.000
224	A	1184	LEU	0	-0.022	-0.015	56.351	-0.111	-0.111	0.000	0.000	0.000	0.000
225	A	1185	LYS	1	0.864	0.949	57.638	5.095	5.095	0.000	0.000	0.000	0.000
226	A	1186	ILE	0	-0.013	0.009	52.531	-0.080	-0.080	0.000	0.000	0.000	0.000
227	A	1187	ILE	0	0.010	0.007	52.375	-0.129	-0.129	0.000	0.000	0.000	0.000
228	A	1188	GLY	0	0.025	0.009	53.423	-0.081	-0.081	0.000	0.000	0.000	0.000
229	A	1189	ASN	0	-0.032	-0.023	51.697	-0.139	-0.139	0.000	0.000	0.000	0.000
230	A	1190	LEU	0	0.028	0.020	46.855	-0.086	-0.086	0.000	0.000	0.000	0.000
231	A	1191	LEU	0	0.006	-0.006	50.344	-0.066	-0.066	0.000	0.000	0.000	0.000
232	A	1192	TYR	0	0.026	-0.008	52.075	-0.010	-0.010	0.000	0.000	0.000	0.000
233	A	1193	TYR	0	-0.062	-0.029	52.863	-0.064	-0.064	0.000	0.000	0.000	0.000
234	A	1194	ARG	1	0.861	0.914	47.656	6.626	6.626	0.000	0.000	0.000	0.000
235	A	1195	TYR	0	-0.010	-0.011	46.372	-0.091	-0.091	0.000	0.000	0.000	0.000
236	A	1196	MET	0	0.021	0.012	49.157	-0.006	-0.006	0.000	0.000	0.000	0.000
237	A	1197	ASN	0	0.010	0.015	52.154	0.127	0.127	0.000	0.000	0.000	0.000
238	A	1198	PRO	0	-0.033	-0.025	49.002	0.082	0.082	0.000	0.000	0.000	0.000
239	A	1199	ALA	0	0.036	0.023	49.712	0.007	0.007	0.000	0.000	0.000	0.000
240	A	1200	ILE	0	-0.018	-0.001	51.341	0.070	0.070	0.000	0.000	0.000	0.000
241	A	1201	VAL	0	-0.043	-0.024	53.666	0.090	0.090	0.000	0.000	0.000	0.000
242	A	1202	ALA	0	-0.055	-0.030	50.561	0.060	0.060	0.000	0.000	0.000	0.000
243	A	1203	PRO	0	0.030	0.015	50.570	-0.127	-0.127	0.000	0.000	0.000	0.000
244	A	1204	ASP	-1	-0.903	-0.954	49.600	-6.586	-6.586	0.000	0.000	0.000	0.000
245	A	1205	ALA	0	0.010	0.002	46.960	-0.117	-0.117	0.000	0.000	0.000	0.000
246	A	1206	PHE	0	-0.056	-0.031	45.273	-0.145	-0.145	0.000	0.000	0.000	0.000
247	A	1207	ASP	-1	-0.872	-0.928	44.677	-7.274	-7.274	0.000	0.000	0.000	0.000
248	A	1208	ILE	0	-0.091	-0.049	47.774	0.061	0.061	0.000	0.000	0.000	0.000
249	A	1209	ILE	0	-0.084	-0.069	51.223	0.161	0.161	0.000	0.000	0.000	0.000
250	A	1210	ASP	-1	-0.864	-0.910	48.495	-6.739	-6.739	0.000	0.000	0.000	0.000
251	A	1211	LEU	0	-0.046	-0.014	51.036	0.192	0.192	0.000	0.000	0.000	0.000
252	A	1212	SER	0	-0.028	-0.015	51.031	-0.056	-0.056	0.000	0.000	0.000	0.000
253	A	1213	ALA	0	0.031	-0.007	47.927	0.009	0.009	0.000	0.000	0.000	0.000
254	A	1214	GLY	0	0.011	0.020	48.861	-0.109	-0.109	0.000	0.000	0.000	0.000
255	A	1215	GLY	0	-0.043	-0.010	51.528	0.129	0.129	0.000	0.000	0.000	0.000
256	A	1216	GLN	0	0.006	-0.010	52.464	-0.149	-0.149	0.000	0.000	0.000	0.000
257	A	1217	LEU	0	0.021	0.015	54.362	0.110	0.110	0.000	0.000	0.000	0.000
258	A	1218	THR	0	0.023	0.009	56.871	-0.018	-0.018	0.000	0.000	0.000	0.000
259	A	1219	THR	0	0.032	-0.002	59.804	-0.048	-0.048	0.000	0.000	0.000	0.000
260	A	1220	ASP	-1	-0.818	-0.893	61.591	-4.904	-4.904	0.000	0.000	0.000	0.000
261	A	1221	GLN	0	0.002	0.000	59.787	-0.061	-0.061	0.000	0.000	0.000	0.000
262	A	1222	ARG	1	0.953	0.979	53.576	5.849	5.849	0.000	0.000	0.000	0.000
263	A	1223	ARG	1	0.833	0.912	59.231	4.907	4.907	0.000	0.000	0.000	0.000
264	A	1224	ASN	0	0.015	0.020	62.332	0.047	0.047	0.000	0.000	0.000	0.000
265	A	1225	LEU	0	0.056	0.023	57.212	0.030	0.030	0.000	0.000	0.000	0.000
266	A	1226	GLY	0	0.019	0.010	58.899	-0.035	-0.035	0.000	0.000	0.000	0.000
267	A	1227	SER	0	-0.075	-0.057	59.821	0.033	0.033	0.000	0.000	0.000	0.000
268	A	1228	ILE	0	0.030	0.020	61.155	0.041	0.041	0.000	0.000	0.000	0.000
269	A	1229	ALA	0	0.008	0.008	57.401	0.003	0.003	0.000	0.000	0.000	0.000
270	A	1230	LYS	1	0.935	0.976	59.389	5.003	5.003	0.000	0.000	0.000	0.000
271	A	1231	MET	0	0.014	0.002	61.612	0.043	0.043	0.000	0.000	0.000	0.000
272	A	1232	LEU	0	0.004	0.005	59.504	0.031	0.031	0.000	0.000	0.000	0.000
273	A	1233	GLN	0	0.013	0.009	58.161	0.031	0.031	0.000	0.000	0.000	0.000
274	A	1234	HIS	0	-0.045	-0.020	60.066	-0.061	-0.061	0.000	0.000	0.000	0.000
275	A	1235	ALA	0	-0.002	0.006	63.522	0.036	0.036	0.000	0.000	0.000	0.000
276	A	1236	ALA	0	-0.018	-0.012	58.816	0.026	0.026	0.000	0.000	0.000	0.000
277	A	1237	SER	0	0.001	-0.023	60.330	-0.021	-0.021	0.000	0.000	0.000	0.000
278	A	1238	ASN	0	-0.026	-0.010	61.982	0.057	0.057	0.000	0.000	0.000	0.000
279	A	1239	LYS	1	0.917	0.985	61.160	5.346	5.346	0.000	0.000	0.000	0.000
280	A	1240	MET	0	0.012	0.010	65.974	0.021	0.021	0.000	0.000	0.000	0.000
281	A	1241	PHE	0	-0.012	-0.024	66.295	-0.065	-0.065	0.000	0.000	0.000	0.000
282	A	1242	LEU	0	0.022	0.011	69.366	0.067	0.067	0.000	0.000	0.000	0.000
283	A	1243	GLY	0	0.025	0.014	72.064	-0.025	-0.025	0.000	0.000	0.000	0.000
284	A	1244	ASP	-1	-0.920	-0.951	74.046	-4.073	-4.073	0.000	0.000	0.000	0.000
285	A	1245	ASN	0	-0.051	-0.043	73.035	0.031	0.031	0.000	0.000	0.000	0.000
286	A	1246	ALA	0	0.077	0.042	76.343	-0.030	-0.030	0.000	0.000	0.000	0.000
287	A	1247	HIS	0	0.028	0.024	75.357	0.053	0.053	0.000	0.000	0.000	0.000
288	A	1248	LEU	0	-0.008	-0.013	71.537	-0.028	-0.028	0.000	0.000	0.000	0.000
289	A	1249	SER	0	-0.028	-0.002	74.506	-0.052	-0.052	0.000	0.000	0.000	0.000
290	A	1250	ILE	0	0.068	0.026	75.955	-0.051	-0.051	0.000	0.000	0.000	0.000
291	A	1251	ILE	0	-0.040	-0.018	70.337	-0.043	-0.043	0.000	0.000	0.000	0.000
292	A	1252	ASN	0	0.046	0.012	71.654	-0.122	-0.122	0.000	0.000	0.000	0.000
293	A	1253	GLU	-1	-0.865	-0.940	72.412	-4.228	-4.228	0.000	0.000	0.000	0.000
294	A	1254	TYR	0	-0.037	-0.030	68.132	-0.021	-0.021	0.000	0.000	0.000	0.000
295	A	1255	LEU	0	-0.030	-0.003	66.452	-0.066	-0.066	0.000	0.000	0.000	0.000
296	A	1256	SER	0	0.012	0.004	68.223	-0.070	-0.070	0.000	0.000	0.000	0.000
297	A	1257	GLN	0	-0.063	-0.047	69.882	-0.021	-0.021	0.000	0.000	0.000	0.000
298	A	1258	SER	0	-0.047	-0.041	66.138	-0.051	-0.051	0.000	0.000	0.000	0.000
299	A	1259	TYR	0	-0.027	-0.029	62.245	-0.100	-0.100	0.000	0.000	0.000	0.000
300	A	1260	GLN	0	0.001	0.006	65.080	-0.075	-0.075	0.000	0.000	0.000	0.000
301	A	1261	LYS	1	0.881	0.946	65.193	4.760	4.760	0.000	0.000	0.000	0.000
302	A	1262	PHE	0	0.032	0.002	58.402	-0.070	-0.070	0.000	0.000	0.000	0.000
303	A	1263	ARG	1	0.893	0.950	60.648	4.990	4.990	0.000	0.000	0.000	0.000
304	A	1264	ARG	1	0.915	0.954	61.182	4.831	4.831	0.000	0.000	0.000	0.000
305	A	1265	PHE	0	-0.002	0.024	55.392	-0.063	-0.063	0.000	0.000	0.000	0.000
306	A	1266	PHE	0	0.013	0.002	56.477	-0.099	-0.099	0.000	0.000	0.000	0.000
307	A	1267	GLN	0	0.039	0.011	56.383	-0.057	-0.057	0.000	0.000	0.000	0.000
308	A	1268	THR	0	-0.016	-0.027	57.419	-0.036	-0.036	0.000	0.000	0.000	0.000
309	A	1269	ALA	0	-0.027	-0.016	53.515	-0.082	-0.082	0.000	0.000	0.000	0.000
310	A	1270	CYS	0	-0.040	-0.015	52.627	-0.157	-0.157	0.000	0.000	0.000	0.000
311	A	1271	ASP	-1	-0.946	-0.950	53.233	-5.808	-5.808	0.000	0.000	0.000	0.000
312	A	1272	VAL	0	-0.036	-0.033	48.732	-0.033	-0.033	0.000	0.000	0.000	0.000
313	A	1273	PRO	0	0.012	0.010	49.008	-0.010	-0.010	0.000	0.000	0.000	0.000
314	A	1274	GLU	-1	-0.801	-0.907	46.586	-7.014	-7.014	0.000	0.000	0.000	0.000
315	A	1275	LEU	0	-0.055	-0.032	39.674	-0.016	-0.016	0.000	0.000	0.000	0.000
316	A	1276	GLN	0	0.060	0.047	40.664	-0.239	-0.239	0.000	0.000	0.000	0.000
317	A	1277	ASP	-1	-0.814	-0.913	43.887	-6.739	-6.739	0.000	0.000	0.000	0.000
318	A	1278	LYS	1	0.853	0.937	44.547	6.975	6.975	0.000	0.000	0.000	0.000
319	A	1279	PHE	0	-0.042	-0.040	39.477	-0.035	-0.035	0.000	0.000	0.000	0.000
320	A	1280	ASN	0	-0.080	-0.018	42.149	0.033	0.033	0.000	0.000	0.000	0.000
321	A	1281	VAL	0	-0.036	-0.015	39.079	-0.150	-0.150	0.000	0.000	0.000	0.000
322	A	1282	ASP	-1	-0.887	-0.941	41.482	-7.169	-7.169	0.000	0.000	0.000	0.000
323	A	1283	GLU	-1	-0.915	-0.956	38.191	-8.159	-8.159	0.000	0.000	0.000	0.000
324	A	1284	TYR	0	-0.097	-0.048	29.322	-0.275	-0.275	0.000	0.000	0.000	0.000
325	A	1285	SER	0	0.014	-0.013	34.106	-0.411	-0.411	0.000	0.000	0.000	0.000
326	A	1286	ASP	-1	-0.809	-0.893	35.651	-8.266	-8.266	0.000	0.000	0.000	0.000
327	A	1287	LEU	0	-0.015	-0.011	34.759	-0.286	-0.286	0.000	0.000	0.000	0.000
328	A	1288	VAL	0	-0.033	-0.017	30.505	-0.249	-0.249	0.000	0.000	0.000	0.000
329	A	1289	THR	0	-0.009	-0.008	31.531	-0.210	-0.210	0.000	0.000	0.000	0.000
330	A	1290	LEU	0	-0.051	-0.024	27.628	-0.114	-0.114	0.000	0.000	0.000	0.000
331	A	1291	THR	0	-0.026	-0.021	26.034	-0.475	-0.475	0.000	0.000	0.000	0.000
332	A	1292	LYS	1	0.958	0.990	17.354	17.202	17.202	0.000	0.000	0.000	0.000
333	A	1293	PRO	0	0.000	0.008	23.794	-0.181	-0.181	0.000	0.000	0.000	0.000
334	A	1294	VAL	0	-0.017	-0.007	20.109	-0.739	-0.739	0.000	0.000	0.000	0.000
335	A	1295	ILE	0	-0.007	0.013	21.419	0.725	0.725	0.000	0.000	0.000	0.000
336	A	1296	TYR	0	-0.031	-0.028	21.065	-0.855	-0.855	0.000	0.000	0.000	0.000
337	A	1297	ILE	0	-0.014	0.006	19.296	0.575	0.575	0.000	0.000	0.000	0.000
338	A	1298	SER	0	-0.055	-0.060	19.006	-0.998	-0.998	0.000	0.000	0.000	0.000
339	A	1299	ILE	0	0.053	0.004	13.658	0.059	0.059	0.000	0.000	0.000	0.000
340	A	1300	GLY	0	0.043	0.030	17.060	0.070	0.070	0.000	0.000	0.000	0.000
341	A	1301	GLU	-1	-0.807	-0.876	20.253	-13.090	-13.090	0.000	0.000	0.000	0.000
342	A	1302	ILE	0	-0.005	0.015	15.797	0.381	0.381	0.000	0.000	0.000	0.000
343	A	1303	ILE	0	0.010	0.018	16.409	0.334	0.334	0.000	0.000	0.000	0.000
344	A	1304	ASN	0	-0.031	-0.011	19.392	0.405	0.405	0.000	0.000	0.000	0.000
345	A	1305	THR	0	-0.026	-0.030	21.650	0.648	0.648	0.000	0.000	0.000	0.000
346	A	1306	HIS	0	0.045	0.038	16.050	0.075	0.075	0.000	0.000	0.000	0.000
347	A	1307	THR	0	0.005	-0.008	20.796	0.096	0.096	0.000	0.000	0.000	0.000
348	A	1308	LEU	0	-0.023	-0.008	22.977	0.476	0.476	0.000	0.000	0.000	0.000
349	A	1309	LEU	0	-0.023	-0.025	22.150	0.471	0.471	0.000	0.000	0.000	0.000
350	A	1310	LEU	0	-0.012	0.000	19.739	0.243	0.243	0.000	0.000	0.000	0.000
351	A	1311	ASP	-1	-0.905	-0.951	24.281	-11.579	-11.579	0.000	0.000	0.000	0.000
352	A	1312	HIS	0	-0.029	-0.028	27.616	0.639	0.639	0.000	0.000	0.000	0.000
353	A	1313	GLN	0	0.065	0.058	23.573	0.312	0.312	0.000	0.000	0.000	0.000
354	A	1314	ASP	-1	-0.865	-0.948	27.895	-10.786	-10.786	0.000	0.000	0.000	0.000
355	A	1315	ALA	0	-0.042	-0.013	30.971	0.365	0.365	0.000	0.000	0.000	0.000
356	A	1316	ILE	0	-0.083	-0.058	26.697	0.280	0.280	0.000	0.000	0.000	0.000
357	A	1317	ALA	0	-0.014	-0.001	28.633	0.188	0.188	0.000	0.000	0.000	0.000
358	A	1318	PRO	0	-0.018	-0.003	30.672	-0.129	-0.129	0.000	0.000	0.000	0.000
359	A	1319	GLU	-1	-0.954	-0.960	32.501	-9.097	-9.097	0.000	0.000	0.000	0.000
360	A	1320	HIS	0	0.031	0.001	30.100	-0.308	-0.308	0.000	0.000	0.000	0.000
361	A	1321	ASN	0	-0.014	-0.018	28.487	-0.321	-0.321	0.000	0.000	0.000	0.000
362	A	1322	ASP	-1	-0.798	-0.866	27.897	-11.292	-11.292	0.000	0.000	0.000	0.000
363	A	1323	PRO	0	0.043	0.001	24.933	-0.378	-0.378	0.000	0.000	0.000	0.000
364	A	1324	ILE	0	-0.032	-0.014	23.334	-0.688	-0.688	0.000	0.000	0.000	0.000
365	A	1325	HIS	1	0.794	0.888	22.611	11.151	11.151	0.000	0.000	0.000	0.000
366	A	1326	GLU	-1	-0.902	-0.941	19.909	-14.938	-14.938	0.000	0.000	0.000	0.000
367	A	1327	LEU	0	-0.045	-0.034	18.540	-0.879	-0.879	0.000	0.000	0.000	0.000
368	A	1328	LEU	0	-0.061	-0.040	17.807	-0.934	-0.934	0.000	0.000	0.000	0.000
369	A	1329	ASP	-1	-0.955	-0.953	18.244	-16.651	-16.651	0.000	0.000	0.000	0.000
370	A	1330	ASP	-1	-0.881	-0.939	14.258	-20.012	-20.012	0.000	0.000	0.000	0.000
371	A	1331	LEU	0	-0.113	-0.050	13.030	-2.208	-2.208	0.000	0.000	0.000	0.000
372	A	1332	GLY	0	0.030	0.017	13.683	-1.416	-1.416	0.000	0.000	0.000	0.000
373	A	1333	GLU	-1	-0.964	-0.987	14.044	-20.257	-20.257	0.000	0.000	0.000	0.000
374	A	1334	VAL	0	-0.016	-0.001	14.716	-1.258	-1.258	0.000	0.000	0.000	0.000
375	A	1335	PRO	0	-0.062	-0.020	12.386	-0.446	-0.446	0.000	0.000	0.000	0.000
376	A	1336	THR	0	0.065	0.021	12.539	2.037	2.037	0.000	0.000	0.000	0.000
377	A	1337	ILE	0	-0.058	-0.036	14.059	-0.545	-0.545	0.000	0.000	0.000	0.000
378	A	1338	GLU	-1	-0.959	-0.994	12.905	-20.773	-20.773	0.000	0.000	0.000	0.000
379	A	1339	SER	-1	-0.805	-0.863	8.981	-33.582	-33.582	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:961:ALA)