FMO DATABASE

FMODB ID: 9MY82

Calculation Name: 1FNF-A-Xray372

Preferred Name: Fibronectin

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1FNF

Chain ID: A

ChEMBL ID: CHEMBL3810

UniProt ID: P02751

Base Structure: X-ray

Registration Date: 2023-09-26

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	368
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4306262.298292
FMO2-HF: Nuclear repulsion	4167986.983978
FMO2-HF: Total energy	-138275.314314
FMO2-MP2: Total energy	-138687.040625

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:1142:PRO)

Summations of interaction energy for fragment #1(A:1142:PRO)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-1.334	0.182	-0.011	-0.642	-0.862	0

Interaction energy analysis for fragmet #1(A:1142:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.033 / q_NPA : -0.039

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].
3	A	1144	SER	0	-0.028	-0.012	3.873	-0.205	1.257	-0.010	-0.629	-0.823
4	A	1145	PRO	0	0.012	0.034	5.749	-0.081	-0.081	0.000	0.000	0.000
5	A	1146	PRO	0	0.039	0.031	8.690	0.043	0.043	0.000	0.000	0.000
6	A	1147	THR	0	-0.051	-0.042	12.032	0.034	0.034	0.000	0.000	0.000
7	A	1148	ASN	0	-0.012	-0.015	14.413	0.004	0.004	0.000	0.000	0.000
8	A	1149	LEU	0	0.024	0.023	17.302	-0.003	-0.003	0.000	0.000	0.000
9	A	1150	HIS	0	-0.045	-0.018	19.037	0.014	0.014	0.000	0.000	0.000
10	A	1151	LEU	0	0.009	0.000	21.869	-0.009	-0.009	0.000	0.000	0.000
11	A	1152	GLU	-1	-0.898	-0.940	25.155	-0.055	-0.055	0.000	0.000	0.000
12	A	1153	ALA	0	-0.006	-0.001	28.576	-0.002	-0.002	0.000	0.000	0.000
13	A	1154	ASN	0	-0.048	-0.029	31.153	0.004	0.004	0.000	0.000	0.000
14	A	1155	PRO	0	-0.021	-0.022	34.574	0.000	0.000	0.000	0.000	0.000
15	A	1156	ASP	-1	-0.917	-0.968	37.521	-0.034	-0.034	0.000	0.000	0.000
16	A	1157	THR	0	-0.033	-0.022	33.469	-0.002	-0.002	0.000	0.000	0.000
17	A	1158	GLY	0	0.027	-0.001	34.544	0.002	0.002	0.000	0.000	0.000
18	A	1159	VAL	0	-0.033	0.006	31.116	-0.003	-0.003	0.000	0.000	0.000
19	A	1160	LEU	0	-0.001	0.006	25.518	0.003	0.003	0.000	0.000	0.000
20	A	1161	THR	0	0.004	0.005	25.651	-0.006	-0.006	0.000	0.000	0.000
21	A	1162	VAL	0	-0.007	0.007	20.470	0.001	0.001	0.000	0.000	0.000
22	A	1163	SER	0	-0.002	-0.026	21.685	-0.006	-0.006	0.000	0.000	0.000
23	A	1164	TRP	0	-0.014	-0.005	15.818	0.003	0.003	0.000	0.000	0.000
24	A	1165	GLU	-1	-0.842	-0.885	15.738	-0.077	-0.077	0.000	0.000	0.000
25	A	1166	ARG	1	0.866	0.891	14.580	0.076	0.076	0.000	0.000	0.000
26	A	1167	SER	0	-0.007	-0.009	8.244	0.022	0.022	0.000	0.000	0.000
27	A	1168	THR	0	-0.033	-0.020	8.635	0.008	0.008	0.000	0.000	0.000
28	A	1169	THR	0	-0.053	-0.023	5.365	-0.008	0.046	-0.001	-0.013	-0.039
29	A	1170	PRO	0	0.033	0.019	8.144	-0.059	-0.059	0.000	0.000	0.000
30	A	1171	ASP	-1	-0.912	-0.971	8.802	-0.271	-0.271	0.000	0.000	0.000
31	A	1172	ILE	0	-0.063	-0.013	7.903	-0.084	-0.084	0.000	0.000	0.000
32	A	1173	THR	0	-0.038	-0.062	10.405	0.074	0.074	0.000	0.000	0.000
33	A	1174	GLY	0	0.002	0.009	12.469	0.060	0.060	0.000	0.000	0.000
34	A	1175	TYR	0	-0.025	-0.002	12.288	-0.089	-0.089	0.000	0.000	0.000
35	A	1176	ARG	1	0.775	0.852	13.062	0.278	0.278	0.000	0.000	0.000
36	A	1177	ILE	0	-0.017	-0.014	15.444	-0.014	-0.014	0.000	0.000	0.000
37	A	1178	THR	0	0.011	0.005	17.605	0.005	0.005	0.000	0.000	0.000
38	A	1179	THR	0	0.015	0.009	19.847	0.001	0.001	0.000	0.000	0.000
39	A	1180	THR	0	-0.035	-0.033	21.982	0.004	0.004	0.000	0.000	0.000
40	A	1181	PRO	0	0.015	0.018	24.545	0.001	0.001	0.000	0.000	0.000
41	A	1182	THR	0	-0.023	-0.041	25.349	-0.004	-0.004	0.000	0.000	0.000
42	A	1183	ASN	0	-0.099	-0.056	25.554	0.005	0.005	0.000	0.000	0.000
43	A	1184	GLY	0	-0.001	0.025	26.521	0.003	0.003	0.000	0.000	0.000
44	A	1185	GLN	0	-0.051	-0.032	27.414	0.007	0.007	0.000	0.000	0.000
45	A	1186	GLN	0	0.008	-0.008	29.879	-0.006	-0.006	0.000	0.000	0.000
46	A	1187	GLY	0	0.041	0.013	31.233	0.002	0.002	0.000	0.000	0.000
47	A	1188	ASN	0	-0.060	-0.032	30.148	-0.003	-0.003	0.000	0.000	0.000
48	A	1189	SER	0	0.011	0.005	25.067	-0.004	-0.004	0.000	0.000	0.000
49	A	1190	LEU	0	-0.075	-0.022	24.745	0.001	0.001	0.000	0.000	0.000
50	A	1191	GLU	-1	-0.884	-0.946	18.676	-0.176	-0.176	0.000	0.000	0.000
51	A	1192	GLU	-1	-0.846	-0.907	20.646	-0.111	-0.111	0.000	0.000	0.000
52	A	1193	VAL	0	-0.071	-0.046	17.236	-0.024	-0.024	0.000	0.000	0.000
53	A	1194	VAL	0	-0.016	0.006	17.954	0.017	0.017	0.000	0.000	0.000
54	A	1195	HIS	0	0.038	0.011	17.209	-0.041	-0.041	0.000	0.000	0.000
55	A	1196	ALA	0	-0.001	-0.007	14.557	-0.003	-0.003	0.000	0.000	0.000
56	A	1197	ASP	-1	-0.937	-0.976	15.840	-0.131	-0.131	0.000	0.000	0.000
57	A	1198	GLN	0	-0.006	0.000	18.722	0.011	0.011	0.000	0.000	0.000
58	A	1199	SER	0	-0.009	-0.013	18.123	-0.018	-0.018	0.000	0.000	0.000
59	A	1200	SER	0	-0.023	-0.020	19.668	0.011	0.011	0.000	0.000	0.000
60	A	1201	CYS	0	-0.044	0.002	22.033	-0.009	-0.009	0.000	0.000	0.000
61	A	1202	THR	0	-0.021	-0.031	23.828	0.004	0.004	0.000	0.000	0.000
62	A	1203	PHE	0	0.023	0.009	21.852	-0.005	-0.005	0.000	0.000	0.000
63	A	1204	ASP	-1	-0.838	-0.902	27.665	-0.062	-0.062	0.000	0.000	0.000
64	A	1205	ASN	0	-0.059	-0.054	29.087	0.002	0.002	0.000	0.000	0.000
65	A	1206	LEU	0	0.015	0.032	26.860	0.001	0.001	0.000	0.000	0.000
66	A	1207	SER	0	-0.033	-0.017	31.076	0.002	0.002	0.000	0.000	0.000
67	A	1208	PRO	0	0.014	0.003	33.092	-0.001	-0.001	0.000	0.000	0.000
68	A	1209	GLY	0	-0.028	-0.004	35.416	0.001	0.001	0.000	0.000	0.000
69	A	1210	LEU	0	-0.028	-0.012	32.285	0.002	0.002	0.000	0.000	0.000
70	A	1211	GLU	-1	-0.802	-0.861	27.062	-0.050	-0.050	0.000	0.000	0.000
71	A	1212	TYR	0	-0.004	-0.010	25.874	-0.002	-0.002	0.000	0.000	0.000
72	A	1213	ASN	0	0.022	0.021	19.710	-0.009	-0.009	0.000	0.000	0.000
73	A	1214	VAL	0	0.014	-0.004	20.273	-0.004	-0.004	0.000	0.000	0.000
74	A	1215	SER	0	-0.012	0.012	15.543	0.001	0.001	0.000	0.000	0.000
75	A	1216	VAL	0	0.011	0.015	14.584	-0.002	-0.002	0.000	0.000	0.000
76	A	1217	TYR	0	0.000	-0.003	10.757	-0.006	-0.006	0.000	0.000	0.000
77	A	1218	THR	0	0.014	-0.019	8.338	0.094	0.094	0.000	0.000	0.000
78	A	1219	VAL	0	0.002	0.010	8.962	-0.119	-0.119	0.000	0.000	0.000
79	A	1220	LYS	1	0.832	0.888	6.847	0.546	0.546	0.000	0.000	0.000
80	A	1221	ASP	-1	-0.833	-0.890	8.741	-0.449	-0.449	0.000	0.000	0.000
81	A	1222	ASP	-1	-0.820	-0.884	9.987	-0.319	-0.319	0.000	0.000	0.000
82	A	1223	LYS	1	0.733	0.848	5.448	0.442	0.442	0.000	0.000	0.000
83	A	1224	GLU	-1	-0.742	-0.842	6.885	-0.382	-0.382	0.000	0.000	0.000
84	A	1225	SER	0	-0.064	-0.027	5.054	-0.170	-0.170	0.000	0.000	0.000
85	A	1226	VAL	0	-0.020	-0.016	6.051	0.160	0.160	0.000	0.000	0.000
86	A	1227	PRO	0	0.027	0.027	8.032	-0.056	-0.056	0.000	0.000	0.000
87	A	1228	ILE	0	-0.043	-0.003	11.525	0.028	0.028	0.000	0.000	0.000
88	A	1229	SER	0	-0.023	-0.052	13.811	-0.010	-0.010	0.000	0.000	0.000
89	A	1230	ASP	-1	-0.898	-0.937	17.109	-0.054	-0.054	0.000	0.000	0.000
90	A	1231	THR	0	-0.104	-0.089	20.827	-0.007	-0.007	0.000	0.000	0.000
91	A	1232	ILE	0	0.036	0.022	24.241	0.005	0.005	0.000	0.000	0.000
92	A	1233	ILE	0	0.013	0.014	27.630	-0.002	-0.002	0.000	0.000	0.000
93	A	1234	PRO	0	-0.018	0.001	29.933	0.002	0.002	0.000	0.000	0.000
94	A	1235	ALA	0	0.030	0.027	32.574	0.002	0.002	0.000	0.000	0.000
95	A	1236	VAL	0	0.045	0.027	36.168	-0.001	-0.001	0.000	0.000	0.000
96	A	1237	PRO	0	0.041	0.028	38.792	0.001	0.001	0.000	0.000	0.000
97	A	1238	PRO	0	0.011	0.013	40.969	0.001	0.001	0.000	0.000	0.000
98	A	1239	PRO	0	0.014	0.014	44.448	-0.001	-0.001	0.000	0.000	0.000
99	A	1240	THR	0	-0.021	-0.026	46.314	0.000	0.000	0.000	0.000	0.000
100	A	1241	ASP	-1	-0.818	-0.911	49.128	-0.019	-0.019	0.000	0.000	0.000
101	A	1242	LEU	0	0.012	0.018	52.552	0.000	0.000	0.000	0.000	0.000
102	A	1243	ARG	1	0.734	0.861	54.390	0.019	0.019	0.000	0.000	0.000
103	A	1244	PHE	0	0.032	0.012	57.775	0.000	0.000	0.000	0.000	0.000
104	A	1245	THR	0	-0.033	-0.026	61.640	0.000	0.000	0.000	0.000	0.000
105	A	1246	ASN	0	-0.014	-0.028	64.742	0.000	0.000	0.000	0.000	0.000
106	A	1247	ILE	0	-0.003	0.019	64.899	0.000	0.000	0.000	0.000	0.000
107	A	1248	GLY	0	0.034	0.016	68.644	0.000	0.000	0.000	0.000	0.000
108	A	1249	PRO	0	-0.060	-0.025	70.776	0.000	0.000	0.000	0.000	0.000
109	A	1250	ASP	-1	-0.806	-0.915	70.864	-0.009	-0.009	0.000	0.000	0.000
110	A	1251	THR	0	-0.025	-0.015	67.627	0.000	0.000	0.000	0.000	0.000
111	A	1252	MET	0	0.008	0.001	63.323	0.000	0.000	0.000	0.000	0.000
112	A	1253	ARG	1	0.938	0.995	61.207	0.014	0.014	0.000	0.000	0.000
113	A	1254	VAL	0	-0.006	0.000	57.442	0.000	0.000	0.000	0.000	0.000
114	A	1255	THR	0	-0.014	-0.014	57.016	0.000	0.000	0.000	0.000	0.000
115	A	1256	TRP	0	0.045	0.028	51.036	0.001	0.001	0.000	0.000	0.000
116	A	1257	ALA	0	0.001	0.005	50.539	0.000	0.000	0.000	0.000	0.000
117	A	1258	PRO	0	0.017	0.008	48.283	0.000	0.000	0.000	0.000	0.000
118	A	1259	PRO	0	0.009	0.006	43.168	0.000	0.000	0.000	0.000	0.000
119	A	1260	PRO	0	-0.012	0.000	42.019	0.001	0.001	0.000	0.000	0.000
120	A	1261	SER	0	-0.046	-0.043	40.540	0.000	0.000	0.000	0.000	0.000
121	A	1262	ILE	0	0.036	0.022	38.900	-0.002	-0.002	0.000	0.000	0.000
122	A	1263	ASP	-1	-0.923	-0.948	41.838	-0.028	-0.028	0.000	0.000	0.000
123	A	1264	LEU	0	-0.044	-0.020	43.195	0.000	0.000	0.000	0.000	0.000
124	A	1265	THR	0	0.002	-0.005	44.288	0.000	0.000	0.000	0.000	0.000
125	A	1266	ASN	0	-0.059	-0.046	46.214	0.001	0.001	0.000	0.000	0.000
126	A	1267	PHE	0	0.028	0.021	47.657	-0.001	-0.001	0.000	0.000	0.000
127	A	1268	LEU	0	-0.027	0.000	49.504	0.001	0.001	0.000	0.000	0.000
128	A	1269	VAL	0	-0.013	0.000	51.331	0.000	0.000	0.000	0.000	0.000
129	A	1270	ARG	1	0.804	0.847	48.512	0.017	0.017	0.000	0.000	0.000
130	A	1271	TYR	0	-0.029	-0.025	54.941	0.000	0.000	0.000	0.000	0.000
131	A	1272	SER	0	0.059	0.043	58.016	0.000	0.000	0.000	0.000	0.000
132	A	1273	PRO	0	-0.025	-0.007	60.457	0.000	0.000	0.000	0.000	0.000
133	A	1274	VAL	0	-0.047	-0.034	60.420	0.000	0.000	0.000	0.000	0.000
134	A	1275	LYS	1	0.833	0.903	61.478	0.008	0.008	0.000	0.000	0.000
135	A	1276	ASN	0	-0.062	-0.032	62.925	0.001	0.001	0.000	0.000	0.000
136	A	1277	GLU	-1	-0.893	-0.930	56.642	-0.010	-0.010	0.000	0.000	0.000
137	A	1278	GLU	-1	-0.859	-0.940	58.640	-0.009	-0.009	0.000	0.000	0.000
138	A	1279	ASP	-1	-0.942	-0.952	59.830	-0.009	-0.009	0.000	0.000	0.000
139	A	1280	VAL	0	-0.053	-0.038	56.140	0.000	0.000	0.000	0.000	0.000
140	A	1281	ALA	0	-0.007	-0.001	59.181	0.000	0.000	0.000	0.000	0.000
141	A	1282	GLU	-1	-0.813	-0.901	51.992	-0.015	-0.015	0.000	0.000	0.000
142	A	1283	LEU	0	-0.037	-0.024	55.658	0.000	0.000	0.000	0.000	0.000
143	A	1284	SER	0	0.021	0.019	52.141	-0.001	-0.001	0.000	0.000	0.000
144	A	1285	ILE	0	-0.045	-0.027	53.062	0.001	0.001	0.000	0.000	0.000
145	A	1286	SER	0	0.041	0.014	52.490	-0.001	-0.001	0.000	0.000	0.000
146	A	1287	PRO	0	0.022	0.013	48.661	0.000	0.000	0.000	0.000	0.000
147	A	1288	SER	0	-0.061	-0.037	50.538	-0.001	-0.001	0.000	0.000	0.000
148	A	1289	ASP	-1	-0.900	-0.919	53.052	-0.017	-0.017	0.000	0.000	0.000
149	A	1290	ASN	0	-0.039	-0.038	53.216	0.000	0.000	0.000	0.000	0.000
150	A	1291	ALA	0	-0.029	-0.019	54.690	0.000	0.000	0.000	0.000	0.000
151	A	1292	VAL	0	0.044	0.032	57.752	0.000	0.000	0.000	0.000	0.000
152	A	1293	VAL	0	-0.040	-0.035	59.823	0.000	0.000	0.000	0.000	0.000
153	A	1294	LEU	0	0.028	0.033	60.180	0.000	0.000	0.000	0.000	0.000
154	A	1295	THR	0	0.008	0.000	64.117	0.000	0.000	0.000	0.000	0.000
155	A	1296	ASN	0	-0.039	-0.015	67.270	0.000	0.000	0.000	0.000	0.000
156	A	1297	LEU	0	-0.023	0.004	64.538	0.000	0.000	0.000	0.000	0.000
157	A	1298	LEU	0	0.048	0.007	68.462	0.000	0.000	0.000	0.000	0.000
158	A	1299	PRO	0	0.038	0.032	70.078	0.000	0.000	0.000	0.000	0.000
159	A	1300	GLY	0	-0.040	-0.023	71.994	0.000	0.000	0.000	0.000	0.000
160	A	1301	THR	0	-0.058	-0.018	66.763	0.000	0.000	0.000	0.000	0.000
161	A	1302	GLU	-1	-0.855	-0.929	62.684	-0.011	-0.011	0.000	0.000	0.000
162	A	1303	TYR	0	0.053	0.033	61.814	0.000	0.000	0.000	0.000	0.000
163	A	1304	VAL	0	0.004	0.002	55.657	0.000	0.000	0.000	0.000	0.000
164	A	1305	VAL	0	0.001	-0.011	56.755	0.000	0.000	0.000	0.000	0.000
165	A	1306	SER	0	-0.052	-0.036	51.635	0.000	0.000	0.000	0.000	0.000
166	A	1307	VAL	0	0.000	0.000	50.895	0.001	0.001	0.000	0.000	0.000
167	A	1308	SER	0	-0.013	-0.027	46.415	-0.001	-0.001	0.000	0.000	0.000
168	A	1309	SER	0	-0.011	-0.021	44.085	0.001	0.001	0.000	0.000	0.000
169	A	1310	VAL	0	0.002	0.003	44.186	0.000	0.000	0.000	0.000	0.000
170	A	1311	TYR	0	0.001	-0.004	37.453	0.000	0.000	0.000	0.000	0.000
171	A	1312	GLU	-1	-0.787	-0.885	38.695	-0.028	-0.028	0.000	0.000	0.000
172	A	1313	GLN	0	-0.136	-0.077	37.957	0.002	0.002	0.000	0.000	0.000
173	A	1314	HIS	0	-0.025	-0.002	35.827	0.000	0.000	0.000	0.000	0.000
174	A	1315	GLU	-1	-0.789	-0.853	40.417	-0.019	-0.019	0.000	0.000	0.000
175	A	1316	SER	0	-0.009	0.000	41.472	-0.001	-0.001	0.000	0.000	0.000
176	A	1317	THR	0	0.025	0.006	41.230	0.001	0.001	0.000	0.000	0.000
177	A	1318	PRO	0	-0.028	-0.003	43.778	0.000	0.000	0.000	0.000	0.000
178	A	1319	LEU	0	-0.007	0.020	47.639	0.000	0.000	0.000	0.000	0.000
179	A	1320	ARG	1	0.901	0.932	49.318	0.017	0.017	0.000	0.000	0.000
180	A	1321	GLY	0	0.012	0.008	52.434	0.000	0.000	0.000	0.000	0.000
181	A	1322	ARG	1	0.833	0.911	55.778	0.012	0.012	0.000	0.000	0.000
182	A	1323	GLN	0	0.021	0.011	59.356	-0.001	-0.001	0.000	0.000	0.000
183	A	1324	LYS	1	0.808	0.888	62.757	0.010	0.010	0.000	0.000	0.000
184	A	1325	THR	0	0.031	0.024	66.345	0.000	0.000	0.000	0.000	0.000
185	A	1326	GLY	0	0.006	0.001	68.998	0.000	0.000	0.000	0.000	0.000
186	A	1327	LEU	0	-0.026	-0.023	72.384	0.000	0.000	0.000	0.000	0.000
187	A	1328	ASP	-1	-0.723	-0.868	75.540	-0.008	-0.008	0.000	0.000	0.000
188	A	1329	SER	0	-0.045	-0.042	77.638	0.000	0.000	0.000	0.000	0.000
189	A	1330	PRO	0	-0.006	0.008	81.307	0.000	0.000	0.000	0.000	0.000
190	A	1331	THR	0	0.006	-0.013	83.560	0.000	0.000	0.000	0.000	0.000
191	A	1332	GLY	0	0.028	0.002	86.349	0.000	0.000	0.000	0.000	0.000
192	A	1333	ILE	0	-0.039	-0.015	89.972	0.000	0.000	0.000	0.000	0.000
193	A	1334	ASP	-1	-0.878	-0.933	91.942	-0.005	-0.005	0.000	0.000	0.000
194	A	1335	PHE	0	-0.043	-0.033	95.412	0.000	0.000	0.000	0.000	0.000
195	A	1336	SER	0	0.024	-0.009	98.840	0.000	0.000	0.000	0.000	0.000
196	A	1337	ASP	-1	-0.853	-0.907	101.707	-0.004	-0.004	0.000	0.000	0.000
197	A	1338	ILE	0	-0.033	-0.005	102.923	0.000	0.000	0.000	0.000	0.000
198	A	1339	THR	0	0.010	-0.009	105.434	0.000	0.000	0.000	0.000	0.000
199	A	1340	ALA	0	0.014	0.009	107.361	0.000	0.000	0.000	0.000	0.000
200	A	1341	ASN	0	-0.033	-0.014	107.053	0.000	0.000	0.000	0.000	0.000
201	A	1342	SER	0	0.009	-0.010	103.516	0.000	0.000	0.000	0.000	0.000
202	A	1343	PHE	0	0.040	0.027	98.136	0.000	0.000	0.000	0.000	0.000
203	A	1344	THR	0	-0.055	-0.042	97.867	0.000	0.000	0.000	0.000	0.000
204	A	1345	VAL	0	-0.005	0.014	93.544	0.000	0.000	0.000	0.000	0.000
205	A	1346	HIS	0	0.028	0.020	93.586	0.000	0.000	0.000	0.000	0.000
206	A	1347	TRP	0	-0.003	0.001	86.953	0.000	0.000	0.000	0.000	0.000
207	A	1348	ILE	0	-0.009	0.006	85.596	0.000	0.000	0.000	0.000	0.000
208	A	1349	ALA	0	0.005	-0.006	83.126	0.000	0.000	0.000	0.000	0.000
209	A	1350	PRO	0	-0.022	0.002	79.163	0.000	0.000	0.000	0.000	0.000
210	A	1351	ARG	1	0.904	0.929	72.839	0.008	0.008	0.000	0.000	0.000
211	A	1352	ALA	0	-0.060	-0.025	74.826	0.000	0.000	0.000	0.000	0.000
212	A	1353	THR	0	0.009	0.005	73.854	0.000	0.000	0.000	0.000	0.000
213	A	1354	ILE	0	-0.029	-0.004	75.623	0.000	0.000	0.000	0.000	0.000
214	A	1355	THR	0	-0.018	-0.025	77.218	0.000	0.000	0.000	0.000	0.000
215	A	1356	GLY	0	-0.014	-0.018	80.023	0.000	0.000	0.000	0.000	0.000
216	A	1357	TYR	0	0.020	0.026	82.559	0.000	0.000	0.000	0.000	0.000
217	A	1358	ARG	1	0.745	0.831	82.487	0.007	0.007	0.000	0.000	0.000
218	A	1359	ILE	0	0.029	0.034	86.735	0.000	0.000	0.000	0.000	0.000
219	A	1360	ARG	1	0.861	0.908	85.617	0.007	0.007	0.000	0.000	0.000
220	A	1361	HIS	0	0.022	0.025	91.356	0.000	0.000	0.000	0.000	0.000
221	A	1362	HIS	0	-0.061	-0.033	93.434	0.000	0.000	0.000	0.000	0.000
222	A	1363	PRO	0	0.070	0.070	97.087	0.000	0.000	0.000	0.000	0.000
223	A	1364	GLU	-1	-0.833	-0.923	98.574	-0.006	-0.006	0.000	0.000	0.000
224	A	1365	HIS	1	0.813	0.899	99.059	0.005	0.005	0.000	0.000	0.000
225	A	1366	PHE	0	0.009	-0.005	94.380	0.000	0.000	0.000	0.000	0.000
226	A	1367	SER	0	0.022	0.007	98.778	0.000	0.000	0.000	0.000	0.000
227	A	1368	GLY	0	0.033	0.025	96.272	0.000	0.000	0.000	0.000	0.000
228	A	1369	ARG	1	0.843	0.907	88.922	0.006	0.006	0.000	0.000	0.000
229	A	1370	PRO	0	0.000	0.010	91.652	0.000	0.000	0.000	0.000	0.000
230	A	1371	ARG	1	0.864	0.933	93.155	0.005	0.005	0.000	0.000	0.000
231	A	1372	GLU	-1	-0.797	-0.899	88.231	-0.007	-0.007	0.000	0.000	0.000
232	A	1373	ASP	-1	-0.835	-0.898	91.278	-0.005	-0.005	0.000	0.000	0.000
233	A	1374	ARG	1	0.885	0.934	82.896	0.006	0.006	0.000	0.000	0.000
234	A	1375	VAL	0	-0.011	0.004	87.422	0.000	0.000	0.000	0.000	0.000
235	A	1376	PRO	0	0.058	0.017	84.888	0.000	0.000	0.000	0.000	0.000
236	A	1377	HIS	0	0.030	0.020	81.895	0.000	0.000	0.000	0.000	0.000
237	A	1378	SER	0	-0.015	-0.008	84.010	0.000	0.000	0.000	0.000	0.000
238	A	1379	ARG	1	0.858	0.932	86.719	0.005	0.005	0.000	0.000	0.000
239	A	1380	ASN	0	0.012	-0.004	87.872	0.000	0.000	0.000	0.000	0.000
240	A	1381	SER	0	0.045	0.023	89.918	0.000	0.000	0.000	0.000	0.000
241	A	1382	ILE	0	-0.027	-0.025	93.043	0.000	0.000	0.000	0.000	0.000
242	A	1383	THR	0	0.013	0.023	95.314	0.000	0.000	0.000	0.000	0.000
243	A	1384	LEU	0	-0.029	0.008	95.334	0.000	0.000	0.000	0.000	0.000
244	A	1385	THR	0	0.008	-0.018	99.265	0.000	0.000	0.000	0.000	0.000
245	A	1386	ASN	0	-0.063	-0.033	101.890	0.000	0.000	0.000	0.000	0.000
246	A	1387	LEU	0	-0.007	0.025	100.445	0.000	0.000	0.000	0.000	0.000
247	A	1388	THR	0	-0.012	-0.006	104.387	0.000	0.000	0.000	0.000	0.000
248	A	1389	PRO	0	0.036	0.025	107.013	0.000	0.000	0.000	0.000	0.000
249	A	1390	GLY	0	-0.068	-0.019	109.237	0.000	0.000	0.000	0.000	0.000
250	A	1391	THR	0	-0.063	-0.025	103.587	0.000	0.000	0.000	0.000	0.000
251	A	1392	GLU	-1	-0.738	-0.845	100.400	-0.005	-0.005	0.000	0.000	0.000
252	A	1393	TYR	0	-0.029	-0.049	98.866	0.000	0.000	0.000	0.000	0.000
253	A	1394	VAL	0	0.022	0.020	93.205	0.000	0.000	0.000	0.000	0.000
254	A	1395	VAL	0	-0.010	-0.014	92.988	0.000	0.000	0.000	0.000	0.000
255	A	1396	SER	0	-0.034	-0.023	88.546	0.000	0.000	0.000	0.000	0.000
256	A	1397	ILE	0	0.018	-0.007	86.567	0.000	0.000	0.000	0.000	0.000
257	A	1398	VAL	0	-0.016	0.009	82.147	0.000	0.000	0.000	0.000	0.000
258	A	1399	ALA	0	0.055	0.021	80.720	0.000	0.000	0.000	0.000	0.000
259	A	1400	LEU	0	-0.028	-0.017	79.195	0.000	0.000	0.000	0.000	0.000
260	A	1401	ASN	0	-0.010	-0.025	74.000	0.000	0.000	0.000	0.000	0.000
261	A	1402	GLY	0	0.030	0.020	75.053	0.000	0.000	0.000	0.000	0.000
262	A	1403	ARG	1	0.833	0.887	68.638	0.010	0.010	0.000	0.000	0.000
263	A	1404	GLU	-1	-0.805	-0.844	71.192	-0.010	-0.010	0.000	0.000	0.000
264	A	1405	GLU	-1	-0.756	-0.863	75.151	-0.007	-0.007	0.000	0.000	0.000
265	A	1406	SER	0	-0.018	0.010	76.987	0.000	0.000	0.000	0.000	0.000
266	A	1407	PRO	0	0.035	0.013	77.418	0.000	0.000	0.000	0.000	0.000
267	A	1408	LEU	0	-0.031	-0.005	80.239	0.000	0.000	0.000	0.000	0.000
268	A	1409	LEU	0	0.017	0.041	84.079	0.000	0.000	0.000	0.000	0.000
269	A	1410	ILE	0	-0.062	-0.055	86.541	0.000	0.000	0.000	0.000	0.000
270	A	1411	GLY	0	0.046	0.024	89.817	0.000	0.000	0.000	0.000	0.000
271	A	1412	GLN	0	-0.077	-0.041	93.470	0.000	0.000	0.000	0.000	0.000
272	A	1413	GLN	0	-0.001	0.008	97.104	0.000	0.000	0.000	0.000	0.000
273	A	1414	SER	0	-0.013	-0.028	100.285	0.000	0.000	0.000	0.000	0.000
274	A	1415	THR	0	-0.044	-0.016	103.738	0.000	0.000	0.000	0.000	0.000
275	A	1416	VAL	0	-0.012	-0.013	105.974	0.000	0.000	0.000	0.000	0.000
276	A	1417	SER	0	-0.015	-0.007	109.469	0.000	0.000	0.000	0.000	0.000
277	A	1418	ASP	-1	-0.824	-0.949	112.362	-0.004	-0.004	0.000	0.000	0.000
278	A	1419	VAL	0	-0.032	-0.019	114.879	0.000	0.000	0.000	0.000	0.000
279	A	1420	PRO	0	-0.025	-0.004	117.470	0.000	0.000	0.000	0.000	0.000
280	A	1421	ARG	1	0.884	0.932	115.046	0.004	0.004	0.000	0.000	0.000
281	A	1422	ASP	-1	-0.858	-0.946	120.655	-0.004	-0.004	0.000	0.000	0.000
282	A	1423	LEU	0	-0.047	-0.014	123.399	0.000	0.000	0.000	0.000	0.000
283	A	1424	GLU	-1	-0.843	-0.922	126.273	-0.003	-0.003	0.000	0.000	0.000
284	A	1425	VAL	0	-0.089	-0.046	129.608	0.000	0.000	0.000	0.000	0.000
285	A	1426	VAL	0	-0.020	0.004	132.142	0.000	0.000	0.000	0.000	0.000
286	A	1427	ALA	0	0.000	-0.005	134.526	0.000	0.000	0.000	0.000	0.000
287	A	1428	ALA	0	-0.001	-0.004	138.104	0.000	0.000	0.000	0.000	0.000
288	A	1429	THR	0	-0.011	-0.006	140.462	0.000	0.000	0.000	0.000	0.000
289	A	1430	PRO	0	0.038	0.002	143.251	0.000	0.000	0.000	0.000	0.000
290	A	1431	THR	0	-0.014	0.001	144.228	0.000	0.000	0.000	0.000	0.000
291	A	1432	SER	0	-0.095	-0.059	140.616	0.000	0.000	0.000	0.000	0.000
292	A	1433	LEU	0	0.035	0.015	136.076	0.000	0.000	0.000	0.000	0.000
293	A	1434	LEU	0	-0.043	-0.002	135.428	0.000	0.000	0.000	0.000	0.000
294	A	1435	ILE	0	0.009	0.007	130.231	0.000	0.000	0.000	0.000	0.000
295	A	1436	SER	0	-0.050	-0.045	129.231	0.000	0.000	0.000	0.000	0.000
296	A	1437	TRP	0	0.001	0.008	123.942	0.000	0.000	0.000	0.000	0.000
297	A	1438	ASP	-1	-0.825	-0.904	121.647	-0.003	-0.003	0.000	0.000	0.000
298	A	1439	ALA	0	-0.017	-0.012	120.589	0.000	0.000	0.000	0.000	0.000
299	A	1440	PRO	0	-0.039	-0.003	116.252	0.000	0.000	0.000	0.000	0.000
300	A	1441	ALA	0	0.022	0.011	113.084	0.000	0.000	0.000	0.000	0.000
301	A	1442	VAL	0	-0.012	-0.023	112.482	0.000	0.000	0.000	0.000	0.000
302	A	1443	THR	0	0.005	-0.006	115.006	0.000	0.000	0.000	0.000	0.000
303	A	1444	VAL	0	-0.009	0.016	117.261	0.000	0.000	0.000	0.000	0.000
304	A	1445	ARG	1	0.831	0.900	119.812	0.003	0.003	0.000	0.000	0.000
305	A	1446	TYR	0	-0.041	-0.036	122.312	0.000	0.000	0.000	0.000	0.000
306	A	1447	TYR	0	0.053	0.038	122.271	0.000	0.000	0.000	0.000	0.000
307	A	1448	ARG	1	0.805	0.865	124.214	0.003	0.003	0.000	0.000	0.000
308	A	1449	ILE	0	-0.003	0.005	126.597	0.000	0.000	0.000	0.000	0.000
309	A	1450	THR	0	-0.008	-0.023	127.795	0.000	0.000	0.000	0.000	0.000
310	A	1451	TYR	0	0.005	-0.016	130.279	0.000	0.000	0.000	0.000	0.000
311	A	1452	GLY	0	0.028	0.007	132.823	0.000	0.000	0.000	0.000	0.000
312	A	1453	GLU	-1	-0.915	-0.949	134.415	-0.003	-0.003	0.000	0.000	0.000
313	A	1454	THR	0	-0.029	-0.044	131.567	0.000	0.000	0.000	0.000	0.000
314	A	1455	GLY	0	0.002	0.011	131.855	0.000	0.000	0.000	0.000	0.000
315	A	1456	GLY	0	0.037	0.018	132.855	0.000	0.000	0.000	0.000	0.000
316	A	1457	ASN	0	-0.090	-0.049	130.842	0.000	0.000	0.000	0.000	0.000
317	A	1458	SER	0	-0.010	0.004	133.126	0.000	0.000	0.000	0.000	0.000
318	A	1459	PRO	0	-0.039	-0.028	132.798	0.000	0.000	0.000	0.000	0.000
319	A	1460	VAL	0	0.001	0.016	129.917	0.000	0.000	0.000	0.000	0.000
320	A	1461	GLN	0	0.010	0.021	133.248	0.000	0.000	0.000	0.000	0.000
321	A	1462	GLU	-1	-0.820	-0.891	129.065	-0.003	-0.003	0.000	0.000	0.000
322	A	1463	PHE	0	-0.016	0.006	131.790	0.000	0.000	0.000	0.000	0.000
323	A	1464	THR	0	-0.006	-0.004	128.165	0.000	0.000	0.000	0.000	0.000
324	A	1465	VAL	0	0.003	0.006	128.842	0.000	0.000	0.000	0.000	0.000
325	A	1466	PRO	0	0.014	0.002	127.683	0.000	0.000	0.000	0.000	0.000
326	A	1467	GLY	0	0.031	0.013	123.750	0.000	0.000	0.000	0.000	0.000
327	A	1468	SER	0	-0.020	-0.007	124.058	0.000	0.000	0.000	0.000	0.000
328	A	1469	LYS	1	0.838	0.914	125.790	0.003	0.003	0.000	0.000	0.000
329	A	1470	SER	0	0.046	0.037	125.358	0.000	0.000	0.000	0.000	0.000
330	A	1471	THR	0	0.035	0.021	127.481	0.000	0.000	0.000	0.000	0.000
331	A	1472	ALA	0	-0.023	-0.028	131.163	0.000	0.000	0.000	0.000	0.000
332	A	1473	THR	0	0.044	0.024	133.733	0.000	0.000	0.000	0.000	0.000
333	A	1474	ILE	0	0.034	0.043	133.069	0.000	0.000	0.000	0.000	0.000
334	A	1475	SER	0	0.014	0.002	137.441	0.000	0.000	0.000	0.000	0.000
335	A	1476	GLY	0	0.010	0.010	141.169	0.000	0.000	0.000	0.000	0.000
336	A	1477	LEU	0	-0.024	0.005	138.143	0.000	0.000	0.000	0.000	0.000
337	A	1478	LYS	1	0.874	0.923	142.189	0.003	0.003	0.000	0.000	0.000
338	A	1479	PRO	0	0.070	0.041	142.670	0.000	0.000	0.000	0.000	0.000
339	A	1480	GLY	0	0.010	0.010	143.572	0.000	0.000	0.000	0.000	0.000
340	A	1481	VAL	0	-0.017	-0.007	138.917	0.000	0.000	0.000	0.000	0.000
341	A	1482	ASP	-1	-0.815	-0.871	134.256	-0.003	-0.003	0.000	0.000	0.000
342	A	1483	TYR	0	0.001	-0.006	135.221	0.000	0.000	0.000	0.000	0.000
343	A	1484	THR	0	0.012	0.003	128.981	0.000	0.000	0.000	0.000	0.000
344	A	1485	ILE	0	-0.035	-0.025	130.088	0.000	0.000	0.000	0.000	0.000
345	A	1486	THR	0	0.008	-0.007	124.766	0.000	0.000	0.000	0.000	0.000
346	A	1487	VAL	0	-0.008	0.004	124.841	0.000	0.000	0.000	0.000	0.000
347	A	1488	TYR	0	0.003	0.005	121.186	0.000	0.000	0.000	0.000	0.000
348	A	1489	ALA	0	0.046	0.013	119.383	0.000	0.000	0.000	0.000	0.000
349	A	1490	VAL	0	-0.022	0.005	119.453	0.000	0.000	0.000	0.000	0.000
350	A	1491	THR	0	0.027	0.007	115.778	0.000	0.000	0.000	0.000	0.000
351	A	1492	GLY	0	0.017	0.017	116.698	0.000	0.000	0.000	0.000	0.000
352	A	1493	ARG	1	0.920	0.943	117.126	0.003	0.003	0.000	0.000	0.000
353	A	1494	GLY	0	0.056	0.033	118.745	0.000	0.000	0.000	0.000	0.000
354	A	1495	ASP	-1	-0.868	-0.941	120.857	-0.003	-0.003	0.000	0.000	0.000
355	A	1496	SER	0	-0.057	-0.033	118.996	0.000	0.000	0.000	0.000	0.000
356	A	1497	PRO	0	-0.074	-0.016	118.499	0.000	0.000	0.000	0.000	0.000
357	A	1498	ALA	0	0.044	0.026	114.867	0.000	0.000	0.000	0.000	0.000
358	A	1499	SER	0	0.006	-0.015	116.848	0.000	0.000	0.000	0.000	0.000
359	A	1500	SER	0	0.006	0.018	116.083	0.000	0.000	0.000	0.000	0.000
360	A	1501	LYS	1	0.969	0.976	111.478	0.004	0.004	0.000	0.000	0.000
361	A	1502	PRO	0	0.003	0.015	117.516	0.000	0.000	0.000	0.000	0.000
362	A	1503	ILE	0	0.019	0.025	119.822	0.000	0.000	0.000	0.000	0.000
363	A	1504	SER	0	-0.034	-0.032	122.115	0.000	0.000	0.000	0.000	0.000
364	A	1505	ILE	0	0.020	0.030	125.101	0.000	0.000	0.000	0.000	0.000
365	A	1506	ASN	0	-0.041	-0.033	127.956	0.000	0.000	0.000	0.000	0.000
366	A	1507	TYR	0	0.025	0.015	131.009	0.000	0.000	0.000	0.000	0.000
367	A	1508	ARG	1	0.994	0.978	134.218	0.003	0.003	0.000	0.000	0.000
368	A	1509	THR	0	-0.059	-0.016	136.517	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1142:PRO)