FMO DATABASE

FMODB ID: 37NJL

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	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	368
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4313624.448572
FMO2-HF: Nuclear repulsion	4175351.935989
FMO2-HF: Total energy	-138272.512584
FMO2-MP2: Total energy	-138684.670728

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.
-2.542	-0.184	-0.008	-1.098	-1.25	0.003

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 : -0.021

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	1144	SER	0	-0.035	-0.013	3.554	-2.105	0.185	-0.007	-1.086	-1.196	0.003
4	A	1145	PRO	0	0.015	0.030	5.685	0.131	0.131	0.000	0.000	0.000	0.000
5	A	1146	PRO	0	0.025	0.022	8.403	0.045	0.045	0.000	0.000	0.000	0.000
6	A	1147	THR	0	-0.027	-0.021	12.024	-0.003	-0.003	0.000	0.000	0.000	0.000
7	A	1148	ASN	0	-0.021	-0.020	14.219	0.014	0.014	0.000	0.000	0.000	0.000
8	A	1149	LEU	0	0.023	0.022	17.035	0.003	0.003	0.000	0.000	0.000	0.000
9	A	1150	HIS	0	-0.013	0.002	18.710	0.007	0.007	0.000	0.000	0.000	0.000
10	A	1151	LEU	0	-0.009	-0.011	21.242	-0.002	-0.002	0.000	0.000	0.000	0.000
11	A	1152	GLU	-1	-0.939	-0.967	24.577	-0.045	-0.045	0.000	0.000	0.000	0.000
12	A	1153	ALA	0	-0.008	-0.001	28.105	0.000	0.000	0.000	0.000	0.000	0.000
13	A	1154	ASN	0	-0.052	-0.032	30.530	0.002	0.002	0.000	0.000	0.000	0.000
14	A	1155	PRO	0	-0.024	-0.022	33.893	0.000	0.000	0.000	0.000	0.000	0.000
15	A	1156	ASP	-1	-0.899	-0.944	36.776	-0.027	-0.027	0.000	0.000	0.000	0.000
16	A	1157	THR	0	-0.059	-0.050	32.978	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	1158	GLY	0	0.046	0.002	33.684	0.002	0.002	0.000	0.000	0.000	0.000
18	A	1159	VAL	0	-0.052	0.014	30.399	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	1160	LEU	0	-0.004	0.007	24.849	0.001	0.001	0.000	0.000	0.000	0.000
20	A	1161	THR	0	0.000	-0.012	25.526	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	1162	VAL	0	-0.001	0.015	19.920	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	1163	SER	0	0.026	0.001	21.092	0.001	0.001	0.000	0.000	0.000	0.000
23	A	1164	TRP	0	-0.029	-0.009	15.291	-0.009	-0.009	0.000	0.000	0.000	0.000
24	A	1165	GLU	-1	-0.932	-0.959	15.527	-0.058	-0.058	0.000	0.000	0.000	0.000
25	A	1166	ARG	1	0.947	0.958	14.477	0.015	0.015	0.000	0.000	0.000	0.000
26	A	1167	SER	0	-0.020	-0.028	8.050	0.046	0.046	0.000	0.000	0.000	0.000
27	A	1168	THR	0	-0.024	-0.023	9.701	0.037	0.037	0.000	0.000	0.000	0.000
28	A	1169	THR	0	-0.045	-0.011	5.312	-0.166	-0.098	-0.001	-0.012	-0.054	0.000
29	A	1170	PRO	0	0.009	0.011	8.319	-0.074	-0.074	0.000	0.000	0.000	0.000
30	A	1171	ASP	-1	-0.935	-0.987	8.909	0.369	0.369	0.000	0.000	0.000	0.000
31	A	1172	ILE	0	-0.056	-0.015	7.743	0.003	0.003	0.000	0.000	0.000	0.000
32	A	1173	THR	0	0.024	-0.020	10.329	0.014	0.014	0.000	0.000	0.000	0.000
33	A	1174	GLY	0	0.011	0.016	12.235	0.019	0.019	0.000	0.000	0.000	0.000
34	A	1175	TYR	0	-0.024	0.011	11.938	-0.055	-0.055	0.000	0.000	0.000	0.000
35	A	1176	ARG	1	0.790	0.889	13.339	0.168	0.168	0.000	0.000	0.000	0.000
36	A	1177	ILE	0	-0.020	-0.016	15.352	-0.024	-0.024	0.000	0.000	0.000	0.000
37	A	1178	THR	0	-0.019	-0.005	18.048	0.009	0.009	0.000	0.000	0.000	0.000
38	A	1179	THR	0	0.059	0.035	20.062	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	1180	THR	0	-0.029	-0.018	22.023	0.006	0.006	0.000	0.000	0.000	0.000
40	A	1181	PRO	0	0.013	0.022	24.544	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	1182	THR	0	0.036	0.008	25.249	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	1183	ASN	0	-0.078	-0.042	25.656	0.002	0.002	0.000	0.000	0.000	0.000
43	A	1184	GLY	0	-0.010	0.025	27.076	0.002	0.002	0.000	0.000	0.000	0.000
44	A	1185	GLN	0	-0.052	-0.042	27.847	0.006	0.006	0.000	0.000	0.000	0.000
45	A	1186	GLN	0	-0.012	-0.015	30.167	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	1187	GLY	0	0.037	0.012	31.247	0.001	0.001	0.000	0.000	0.000	0.000
47	A	1188	ASN	0	-0.059	-0.038	29.997	0.001	0.001	0.000	0.000	0.000	0.000
48	A	1189	SER	0	0.019	0.003	24.861	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	1190	LEU	0	-0.093	-0.020	24.966	0.004	0.004	0.000	0.000	0.000	0.000
50	A	1191	GLU	-1	-0.883	-0.958	18.814	-0.098	-0.098	0.000	0.000	0.000	0.000
51	A	1192	GLU	-1	-0.888	-0.933	20.357	-0.051	-0.051	0.000	0.000	0.000	0.000
52	A	1193	VAL	0	-0.046	-0.019	17.014	-0.015	-0.015	0.000	0.000	0.000	0.000
53	A	1194	VAL	0	0.004	0.014	17.443	0.010	0.010	0.000	0.000	0.000	0.000
54	A	1195	HIS	0	0.031	0.005	17.275	-0.009	-0.009	0.000	0.000	0.000	0.000
55	A	1196	ALA	0	-0.006	-0.015	14.499	-0.010	-0.010	0.000	0.000	0.000	0.000
56	A	1197	ASP	-1	-0.936	-0.985	15.765	-0.031	-0.031	0.000	0.000	0.000	0.000
57	A	1198	GLN	0	-0.027	-0.006	18.835	0.003	0.003	0.000	0.000	0.000	0.000
58	A	1199	SER	0	-0.023	-0.021	18.113	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	1200	SER	0	-0.007	-0.019	19.380	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	1201	CYS	0	-0.031	0.013	21.512	0.002	0.002	0.000	0.000	0.000	0.000
61	A	1202	THR	0	0.006	0.014	23.306	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	1203	PHE	0	0.010	-0.002	21.589	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	1204	ASP	-1	-0.829	-0.939	27.362	-0.039	-0.039	0.000	0.000	0.000	0.000
64	A	1205	ASN	0	-0.050	-0.048	28.874	0.001	0.001	0.000	0.000	0.000	0.000
65	A	1206	LEU	0	0.029	0.032	27.040	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	1207	SER	0	-0.044	-0.021	31.252	0.002	0.002	0.000	0.000	0.000	0.000
67	A	1208	PRO	0	0.028	-0.008	33.260	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	1209	GLY	0	-0.014	0.010	35.143	0.001	0.001	0.000	0.000	0.000	0.000
69	A	1210	LEU	0	-0.030	-0.006	32.344	0.001	0.001	0.000	0.000	0.000	0.000
70	A	1211	GLU	-1	-0.887	-0.956	27.360	-0.058	-0.058	0.000	0.000	0.000	0.000
71	A	1212	TYR	0	0.035	0.012	25.536	0.000	0.000	0.000	0.000	0.000	0.000
72	A	1213	ASN	0	-0.014	0.021	19.875	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	1214	VAL	0	0.030	0.002	19.586	0.001	0.001	0.000	0.000	0.000	0.000
74	A	1215	SER	0	-0.008	-0.012	15.331	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	1216	VAL	0	0.011	0.009	14.059	0.009	0.009	0.000	0.000	0.000	0.000
76	A	1217	TYR	0	-0.021	-0.016	10.687	-0.036	-0.036	0.000	0.000	0.000	0.000
77	A	1218	THR	0	0.030	-0.003	7.935	0.098	0.098	0.000	0.000	0.000	0.000
78	A	1219	VAL	0	0.018	0.009	8.508	-0.087	-0.087	0.000	0.000	0.000	0.000
79	A	1220	LYS	1	0.912	0.950	6.605	-0.231	-0.231	0.000	0.000	0.000	0.000
80	A	1221	ASP	-1	-0.955	-0.967	8.564	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	1222	ASP	-1	-0.846	-0.926	10.109	-0.064	-0.064	0.000	0.000	0.000	0.000
82	A	1223	LYS	1	0.763	0.880	5.179	0.059	0.059	0.000	0.000	0.000	0.000
83	A	1224	GLU	-1	-0.752	-0.876	6.693	-0.220	-0.220	0.000	0.000	0.000	0.000
84	A	1225	SER	0	-0.080	-0.027	5.258	-0.009	-0.009	0.000	0.000	0.000	0.000
85	A	1226	VAL	0	-0.008	-0.002	6.249	0.160	0.160	0.000	0.000	0.000	0.000
86	A	1227	PRO	0	0.037	0.015	8.261	-0.057	-0.057	0.000	0.000	0.000	0.000
87	A	1228	ILE	0	-0.030	0.017	11.472	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	1229	SER	0	-0.031	-0.041	13.643	0.013	0.013	0.000	0.000	0.000	0.000
89	A	1230	ASP	-1	-0.890	-0.937	16.943	-0.091	-0.091	0.000	0.000	0.000	0.000
90	A	1231	THR	0	-0.090	-0.062	20.485	0.002	0.002	0.000	0.000	0.000	0.000
91	A	1232	ILE	0	0.029	0.009	23.921	0.003	0.003	0.000	0.000	0.000	0.000
92	A	1233	ILE	0	0.012	0.012	27.097	0.000	0.000	0.000	0.000	0.000	0.000
93	A	1234	PRO	0	-0.060	-0.015	29.889	0.002	0.002	0.000	0.000	0.000	0.000
94	A	1235	ALA	0	0.040	0.032	32.237	0.002	0.002	0.000	0.000	0.000	0.000
95	A	1236	VAL	0	0.027	0.022	35.735	0.000	0.000	0.000	0.000	0.000	0.000
96	A	1237	PRO	0	0.046	0.016	38.634	0.001	0.001	0.000	0.000	0.000	0.000
97	A	1238	PRO	0	0.007	0.015	40.655	0.001	0.001	0.000	0.000	0.000	0.000
98	A	1239	PRO	0	-0.015	0.001	43.998	0.000	0.000	0.000	0.000	0.000	0.000
99	A	1240	THR	0	-0.008	-0.029	45.977	0.000	0.000	0.000	0.000	0.000	0.000
100	A	1241	ASP	-1	-0.871	-0.951	48.760	-0.014	-0.014	0.000	0.000	0.000	0.000
101	A	1242	LEU	0	0.029	0.017	52.165	0.000	0.000	0.000	0.000	0.000	0.000
102	A	1243	ARG	1	0.843	0.936	54.145	0.014	0.014	0.000	0.000	0.000	0.000
103	A	1244	PHE	0	0.017	0.015	57.708	0.000	0.000	0.000	0.000	0.000	0.000
104	A	1245	THR	0	-0.036	-0.023	61.116	0.000	0.000	0.000	0.000	0.000	0.000
105	A	1246	ASN	0	-0.003	-0.019	64.253	0.000	0.000	0.000	0.000	0.000	0.000
106	A	1247	ILE	0	-0.025	-0.002	64.362	0.000	0.000	0.000	0.000	0.000	0.000
107	A	1248	GLY	0	0.035	0.023	68.055	0.000	0.000	0.000	0.000	0.000	0.000
108	A	1249	PRO	0	-0.058	-0.041	70.147	0.000	0.000	0.000	0.000	0.000	0.000
109	A	1250	ASP	-1	-0.847	-0.925	70.229	-0.009	-0.009	0.000	0.000	0.000	0.000
110	A	1251	THR	0	-0.016	-0.035	67.081	0.000	0.000	0.000	0.000	0.000	0.000
111	A	1252	MET	0	0.005	0.003	62.688	0.000	0.000	0.000	0.000	0.000	0.000
112	A	1253	ARG	1	0.927	0.993	61.924	0.011	0.011	0.000	0.000	0.000	0.000
113	A	1254	VAL	0	0.004	0.001	56.701	0.000	0.000	0.000	0.000	0.000	0.000
114	A	1255	THR	0	-0.035	-0.021	56.284	0.000	0.000	0.000	0.000	0.000	0.000
115	A	1256	TRP	0	0.003	0.001	50.862	0.000	0.000	0.000	0.000	0.000	0.000
116	A	1257	ALA	0	-0.020	-0.013	49.983	0.000	0.000	0.000	0.000	0.000	0.000
117	A	1258	PRO	0	0.007	0.005	48.117	0.000	0.000	0.000	0.000	0.000	0.000
118	A	1259	PRO	0	0.001	0.009	42.840	0.000	0.000	0.000	0.000	0.000	0.000
119	A	1260	PRO	0	-0.002	-0.004	42.063	0.000	0.000	0.000	0.000	0.000	0.000
120	A	1261	SER	0	-0.050	-0.045	40.830	0.000	0.000	0.000	0.000	0.000	0.000
121	A	1262	ILE	0	0.044	0.030	39.706	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	1263	ASP	-1	-0.942	-0.956	42.199	-0.022	-0.022	0.000	0.000	0.000	0.000
123	A	1264	LEU	0	-0.048	-0.025	43.231	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	1265	THR	0	-0.002	0.000	44.369	0.000	0.000	0.000	0.000	0.000	0.000
125	A	1266	ASN	0	-0.031	-0.037	46.355	0.000	0.000	0.000	0.000	0.000	0.000
126	A	1267	PHE	0	-0.006	0.008	47.823	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	1268	LEU	0	-0.001	-0.002	49.106	0.001	0.001	0.000	0.000	0.000	0.000
128	A	1269	VAL	0	-0.032	-0.016	51.028	0.000	0.000	0.000	0.000	0.000	0.000
129	A	1270	ARG	1	0.772	0.861	48.025	0.019	0.019	0.000	0.000	0.000	0.000
130	A	1271	TYR	0	-0.014	-0.027	54.806	0.000	0.000	0.000	0.000	0.000	0.000
131	A	1272	SER	0	0.049	0.042	57.800	0.000	0.000	0.000	0.000	0.000	0.000
132	A	1273	PRO	0	-0.006	0.011	60.135	0.000	0.000	0.000	0.000	0.000	0.000
133	A	1274	VAL	0	-0.013	-0.020	59.972	0.000	0.000	0.000	0.000	0.000	0.000
134	A	1275	LYS	1	0.836	0.905	60.943	0.009	0.009	0.000	0.000	0.000	0.000
135	A	1276	ASN	0	-0.028	-0.012	62.426	0.000	0.000	0.000	0.000	0.000	0.000
136	A	1277	GLU	-1	-0.905	-0.941	56.806	-0.013	-0.013	0.000	0.000	0.000	0.000
137	A	1278	GLU	-1	-0.891	-0.960	58.287	-0.012	-0.012	0.000	0.000	0.000	0.000
138	A	1279	ASP	-1	-0.984	-0.971	59.383	-0.011	-0.011	0.000	0.000	0.000	0.000
139	A	1280	VAL	0	-0.025	-0.034	55.637	0.000	0.000	0.000	0.000	0.000	0.000
140	A	1281	ALA	0	-0.019	0.002	58.803	0.000	0.000	0.000	0.000	0.000	0.000
141	A	1282	GLU	-1	-0.863	-0.955	52.278	-0.018	-0.018	0.000	0.000	0.000	0.000
142	A	1283	LEU	0	-0.031	-0.022	55.357	0.001	0.001	0.000	0.000	0.000	0.000
143	A	1284	SER	0	0.008	0.025	52.503	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	1285	ILE	0	-0.036	-0.023	53.018	0.001	0.001	0.000	0.000	0.000	0.000
145	A	1286	SER	0	0.074	0.029	52.349	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	1287	PRO	0	0.048	0.021	48.782	0.000	0.000	0.000	0.000	0.000	0.000
147	A	1288	SER	0	-0.039	-0.013	50.611	0.000	0.000	0.000	0.000	0.000	0.000
148	A	1289	ASP	-1	-0.951	-0.964	53.017	-0.013	-0.013	0.000	0.000	0.000	0.000
149	A	1290	ASN	0	-0.028	-0.018	53.338	0.000	0.000	0.000	0.000	0.000	0.000
150	A	1291	ALA	0	-0.009	-0.022	54.789	0.000	0.000	0.000	0.000	0.000	0.000
151	A	1292	VAL	0	0.041	0.035	57.722	0.000	0.000	0.000	0.000	0.000	0.000
152	A	1293	VAL	0	-0.053	-0.026	59.569	0.000	0.000	0.000	0.000	0.000	0.000
153	A	1294	LEU	0	0.026	0.022	59.813	0.000	0.000	0.000	0.000	0.000	0.000
154	A	1295	THR	0	0.001	0.001	63.654	0.000	0.000	0.000	0.000	0.000	0.000
155	A	1296	ASN	0	-0.005	0.002	66.662	0.000	0.000	0.000	0.000	0.000	0.000
156	A	1297	LEU	0	-0.030	0.013	64.289	0.000	0.000	0.000	0.000	0.000	0.000
157	A	1298	LEU	0	0.037	0.004	67.708	0.000	0.000	0.000	0.000	0.000	0.000
158	A	1299	PRO	0	0.068	0.044	69.458	0.000	0.000	0.000	0.000	0.000	0.000
159	A	1300	GLY	0	-0.054	-0.021	70.979	0.000	0.000	0.000	0.000	0.000	0.000
160	A	1301	THR	0	-0.073	-0.027	66.001	0.000	0.000	0.000	0.000	0.000	0.000
161	A	1302	GLU	-1	-0.925	-0.968	62.191	-0.011	-0.011	0.000	0.000	0.000	0.000
162	A	1303	TYR	0	0.066	0.047	61.317	0.000	0.000	0.000	0.000	0.000	0.000
163	A	1304	VAL	0	-0.038	-0.026	55.393	0.000	0.000	0.000	0.000	0.000	0.000
164	A	1305	VAL	0	0.018	-0.004	55.948	0.000	0.000	0.000	0.000	0.000	0.000
165	A	1306	SER	0	-0.042	-0.037	51.019	0.000	0.000	0.000	0.000	0.000	0.000
166	A	1307	VAL	0	0.018	0.017	50.688	0.000	0.000	0.000	0.000	0.000	0.000
167	A	1308	SER	0	0.016	0.008	46.376	0.000	0.000	0.000	0.000	0.000	0.000
168	A	1309	SER	0	0.028	0.009	43.944	0.001	0.001	0.000	0.000	0.000	0.000
169	A	1310	VAL	0	0.025	0.010	43.899	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	1311	TYR	0	0.028	0.014	37.855	0.001	0.001	0.000	0.000	0.000	0.000
171	A	1312	GLU	-1	-0.915	-0.965	38.259	-0.033	-0.033	0.000	0.000	0.000	0.000
172	A	1313	GLN	0	-0.069	-0.033	37.568	0.002	0.002	0.000	0.000	0.000	0.000
173	A	1314	HIS	0	-0.019	0.008	35.470	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	1315	GLU	-1	-0.744	-0.841	40.206	-0.020	-0.020	0.000	0.000	0.000	0.000
175	A	1316	SER	0	-0.014	0.008	41.220	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	1317	THR	0	0.019	0.011	41.200	0.000	0.000	0.000	0.000	0.000	0.000
177	A	1318	PRO	0	-0.040	-0.025	43.642	0.000	0.000	0.000	0.000	0.000	0.000
178	A	1319	LEU	0	-0.011	0.028	47.415	0.000	0.000	0.000	0.000	0.000	0.000
179	A	1320	ARG	1	0.917	0.943	48.747	0.018	0.018	0.000	0.000	0.000	0.000
180	A	1321	GLY	0	0.016	0.006	51.996	0.000	0.000	0.000	0.000	0.000	0.000
181	A	1322	ARG	1	0.902	0.957	55.415	0.012	0.012	0.000	0.000	0.000	0.000
182	A	1323	GLN	0	0.015	0.014	58.909	0.000	0.000	0.000	0.000	0.000	0.000
183	A	1324	LYS	1	0.917	0.964	62.329	0.009	0.009	0.000	0.000	0.000	0.000
184	A	1325	THR	0	0.011	-0.002	65.826	0.000	0.000	0.000	0.000	0.000	0.000
185	A	1326	GLY	0	0.000	-0.004	68.317	0.000	0.000	0.000	0.000	0.000	0.000
186	A	1327	LEU	0	-0.014	-0.016	71.696	0.000	0.000	0.000	0.000	0.000	0.000
187	A	1328	ASP	-1	-0.727	-0.862	74.989	-0.007	-0.007	0.000	0.000	0.000	0.000
188	A	1329	SER	0	-0.020	-0.022	77.223	0.000	0.000	0.000	0.000	0.000	0.000
189	A	1330	PRO	0	-0.016	0.012	80.817	0.000	0.000	0.000	0.000	0.000	0.000
190	A	1331	THR	0	0.000	-0.018	83.261	0.000	0.000	0.000	0.000	0.000	0.000
191	A	1332	GLY	0	0.020	-0.006	85.951	0.000	0.000	0.000	0.000	0.000	0.000
192	A	1333	ILE	0	-0.043	-0.002	89.522	0.000	0.000	0.000	0.000	0.000	0.000
193	A	1334	ASP	-1	-0.898	-0.952	91.440	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	1335	PHE	0	-0.005	-0.016	94.943	0.000	0.000	0.000	0.000	0.000	0.000
195	A	1336	SER	0	0.010	-0.027	98.115	0.000	0.000	0.000	0.000	0.000	0.000
196	A	1337	ASP	-1	-0.861	-0.929	101.047	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	1338	ILE	0	-0.036	-0.011	101.982	0.000	0.000	0.000	0.000	0.000	0.000
198	A	1339	THR	0	-0.009	-0.014	104.854	0.000	0.000	0.000	0.000	0.000	0.000
199	A	1340	ALA	0	0.017	0.008	107.248	0.000	0.000	0.000	0.000	0.000	0.000
200	A	1341	ASN	0	-0.042	-0.031	106.443	0.000	0.000	0.000	0.000	0.000	0.000
201	A	1342	SER	0	-0.007	0.000	103.010	0.000	0.000	0.000	0.000	0.000	0.000
202	A	1343	PHE	0	0.069	0.040	97.461	0.000	0.000	0.000	0.000	0.000	0.000
203	A	1344	THR	0	-0.028	-0.013	97.224	0.000	0.000	0.000	0.000	0.000	0.000
204	A	1345	VAL	0	-0.033	0.005	93.034	0.000	0.000	0.000	0.000	0.000	0.000
205	A	1346	HIS	0	0.059	0.058	92.901	0.000	0.000	0.000	0.000	0.000	0.000
206	A	1347	TRP	0	-0.015	0.003	86.656	0.000	0.000	0.000	0.000	0.000	0.000
207	A	1348	ILE	0	-0.029	-0.007	85.079	0.000	0.000	0.000	0.000	0.000	0.000
208	A	1349	ALA	0	-0.013	-0.015	82.759	0.000	0.000	0.000	0.000	0.000	0.000
209	A	1350	PRO	0	-0.013	0.005	78.836	0.000	0.000	0.000	0.000	0.000	0.000
210	A	1351	ARG	1	0.913	0.930	72.066	0.008	0.008	0.000	0.000	0.000	0.000
211	A	1352	ALA	0	-0.078	-0.040	74.420	0.000	0.000	0.000	0.000	0.000	0.000
212	A	1353	THR	0	0.016	0.015	73.794	0.000	0.000	0.000	0.000	0.000	0.000
213	A	1354	ILE	0	-0.025	-0.001	75.453	0.000	0.000	0.000	0.000	0.000	0.000
214	A	1355	THR	0	-0.015	-0.034	77.168	0.000	0.000	0.000	0.000	0.000	0.000
215	A	1356	GLY	0	0.000	-0.007	79.884	0.000	0.000	0.000	0.000	0.000	0.000
216	A	1357	TYR	0	0.033	0.024	82.364	0.000	0.000	0.000	0.000	0.000	0.000
217	A	1358	ARG	1	0.750	0.865	81.714	0.006	0.006	0.000	0.000	0.000	0.000
218	A	1359	ILE	0	0.011	0.018	86.228	0.000	0.000	0.000	0.000	0.000	0.000
219	A	1360	ARG	1	0.839	0.907	85.881	0.005	0.005	0.000	0.000	0.000	0.000
220	A	1361	HIS	0	0.072	0.042	91.032	0.000	0.000	0.000	0.000	0.000	0.000
221	A	1362	HIS	0	-0.077	-0.065	93.104	0.000	0.000	0.000	0.000	0.000	0.000
222	A	1363	PRO	0	0.075	0.084	96.675	0.000	0.000	0.000	0.000	0.000	0.000
223	A	1364	GLU	-1	-0.859	-0.941	98.212	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	1365	HIS	1	0.828	0.912	98.564	0.004	0.004	0.000	0.000	0.000	0.000
225	A	1366	PHE	0	0.034	-0.004	93.863	0.000	0.000	0.000	0.000	0.000	0.000
226	A	1367	SER	0	0.018	0.009	98.151	0.000	0.000	0.000	0.000	0.000	0.000
227	A	1368	GLY	0	0.038	0.027	95.886	0.000	0.000	0.000	0.000	0.000	0.000
228	A	1369	ARG	1	0.959	0.985	88.880	0.005	0.005	0.000	0.000	0.000	0.000
229	A	1370	PRO	0	-0.027	-0.002	91.309	0.000	0.000	0.000	0.000	0.000	0.000
230	A	1371	ARG	1	0.880	0.950	92.609	0.004	0.004	0.000	0.000	0.000	0.000
231	A	1372	GLU	-1	-0.882	-0.952	87.942	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	1373	ASP	-1	-0.895	-0.931	90.655	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	1374	ARG	1	0.924	0.955	82.109	0.005	0.005	0.000	0.000	0.000	0.000
234	A	1375	VAL	0	-0.021	0.001	87.283	0.000	0.000	0.000	0.000	0.000	0.000
235	A	1376	PRO	0	0.042	0.005	84.814	0.000	0.000	0.000	0.000	0.000	0.000
236	A	1377	HIS	0	0.026	0.017	81.681	0.000	0.000	0.000	0.000	0.000	0.000
237	A	1378	SER	0	-0.018	-0.013	83.781	0.000	0.000	0.000	0.000	0.000	0.000
238	A	1379	ARG	1	0.860	0.931	86.478	0.005	0.005	0.000	0.000	0.000	0.000
239	A	1380	ASN	0	0.046	0.017	87.787	0.000	0.000	0.000	0.000	0.000	0.000
240	A	1381	SER	0	0.042	0.018	89.658	0.000	0.000	0.000	0.000	0.000	0.000
241	A	1382	ILE	0	-0.046	-0.036	92.765	0.000	0.000	0.000	0.000	0.000	0.000
242	A	1383	THR	0	0.020	0.030	94.885	0.000	0.000	0.000	0.000	0.000	0.000
243	A	1384	LEU	0	-0.036	-0.006	94.966	0.000	0.000	0.000	0.000	0.000	0.000
244	A	1385	THR	0	0.019	-0.011	98.895	0.000	0.000	0.000	0.000	0.000	0.000
245	A	1386	ASN	0	-0.044	-0.022	101.576	0.000	0.000	0.000	0.000	0.000	0.000
246	A	1387	LEU	0	-0.039	0.002	99.984	0.000	0.000	0.000	0.000	0.000	0.000
247	A	1388	THR	0	-0.037	-0.033	103.949	0.000	0.000	0.000	0.000	0.000	0.000
248	A	1389	PRO	0	0.053	0.022	106.308	0.000	0.000	0.000	0.000	0.000	0.000
249	A	1390	GLY	0	-0.047	-0.012	108.388	0.000	0.000	0.000	0.000	0.000	0.000
250	A	1391	THR	0	-0.077	-0.033	102.911	0.000	0.000	0.000	0.000	0.000	0.000
251	A	1392	GLU	-1	-0.766	-0.862	99.843	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	1393	TYR	0	-0.043	-0.039	98.014	0.000	0.000	0.000	0.000	0.000	0.000
253	A	1394	VAL	0	0.011	0.019	92.550	0.000	0.000	0.000	0.000	0.000	0.000
254	A	1395	VAL	0	-0.008	-0.018	92.096	0.000	0.000	0.000	0.000	0.000	0.000
255	A	1396	SER	0	-0.039	-0.024	87.668	0.000	0.000	0.000	0.000	0.000	0.000
256	A	1397	ILE	0	0.030	0.010	85.986	0.000	0.000	0.000	0.000	0.000	0.000
257	A	1398	VAL	0	0.007	0.014	81.687	0.000	0.000	0.000	0.000	0.000	0.000
258	A	1399	ALA	0	0.071	0.019	79.731	0.000	0.000	0.000	0.000	0.000	0.000
259	A	1400	LEU	0	-0.040	-0.034	78.779	0.000	0.000	0.000	0.000	0.000	0.000
260	A	1401	ASN	0	0.008	-0.009	73.732	0.000	0.000	0.000	0.000	0.000	0.000
261	A	1402	GLY	0	0.029	0.027	74.684	0.000	0.000	0.000	0.000	0.000	0.000
262	A	1403	ARG	1	0.800	0.872	68.654	0.008	0.008	0.000	0.000	0.000	0.000
263	A	1404	GLU	-1	-0.868	-0.915	71.855	-0.008	-0.008	0.000	0.000	0.000	0.000
264	A	1405	GLU	-1	-0.751	-0.859	74.776	-0.006	-0.006	0.000	0.000	0.000	0.000
265	A	1406	SER	0	0.007	0.020	76.282	0.000	0.000	0.000	0.000	0.000	0.000
266	A	1407	PRO	0	0.006	0.000	77.121	0.000	0.000	0.000	0.000	0.000	0.000
267	A	1408	LEU	0	-0.034	-0.023	79.904	0.000	0.000	0.000	0.000	0.000	0.000
268	A	1409	LEU	0	0.006	0.053	83.722	0.000	0.000	0.000	0.000	0.000	0.000
269	A	1410	ILE	0	-0.064	-0.057	86.183	0.000	0.000	0.000	0.000	0.000	0.000
270	A	1411	GLY	0	0.049	0.014	89.323	0.000	0.000	0.000	0.000	0.000	0.000
271	A	1412	GLN	0	-0.054	-0.037	92.976	0.000	0.000	0.000	0.000	0.000	0.000
272	A	1413	GLN	0	0.008	0.009	96.535	0.000	0.000	0.000	0.000	0.000	0.000
273	A	1414	SER	0	0.021	-0.003	99.703	0.000	0.000	0.000	0.000	0.000	0.000
274	A	1415	THR	0	-0.072	-0.018	103.199	0.000	0.000	0.000	0.000	0.000	0.000
275	A	1416	VAL	0	0.038	0.013	105.466	0.000	0.000	0.000	0.000	0.000	0.000
276	A	1417	SER	0	-0.022	-0.011	108.910	0.000	0.000	0.000	0.000	0.000	0.000
277	A	1418	ASP	-1	-0.851	-0.959	111.711	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	1419	VAL	0	-0.028	-0.025	114.382	0.000	0.000	0.000	0.000	0.000	0.000
279	A	1420	PRO	0	-0.011	0.000	116.864	0.000	0.000	0.000	0.000	0.000	0.000
280	A	1421	ARG	1	0.891	0.928	114.314	0.003	0.003	0.000	0.000	0.000	0.000
281	A	1422	ASP	-1	-0.842	-0.916	120.481	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	1423	LEU	0	-0.070	-0.028	123.085	0.000	0.000	0.000	0.000	0.000	0.000
283	A	1424	GLU	-1	-0.870	-0.950	125.775	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	1425	VAL	0	-0.065	-0.023	129.028	0.000	0.000	0.000	0.000	0.000	0.000
285	A	1426	VAL	0	-0.014	0.001	131.502	0.000	0.000	0.000	0.000	0.000	0.000
286	A	1427	ALA	0	-0.005	-0.008	134.025	0.000	0.000	0.000	0.000	0.000	0.000
287	A	1428	ALA	0	0.000	-0.015	137.348	0.000	0.000	0.000	0.000	0.000	0.000
288	A	1429	THR	0	-0.008	0.009	139.986	0.000	0.000	0.000	0.000	0.000	0.000
289	A	1430	PRO	0	0.029	-0.002	142.738	0.000	0.000	0.000	0.000	0.000	0.000
290	A	1431	THR	0	-0.013	-0.001	143.757	0.000	0.000	0.000	0.000	0.000	0.000
291	A	1432	SER	0	-0.003	-0.006	140.101	0.000	0.000	0.000	0.000	0.000	0.000
292	A	1433	LEU	0	0.020	0.024	135.152	0.000	0.000	0.000	0.000	0.000	0.000
293	A	1434	LEU	0	-0.045	-0.005	134.782	0.000	0.000	0.000	0.000	0.000	0.000
294	A	1435	ILE	0	-0.002	-0.006	130.011	0.000	0.000	0.000	0.000	0.000	0.000
295	A	1436	SER	0	0.017	-0.013	128.264	0.000	0.000	0.000	0.000	0.000	0.000
296	A	1437	TRP	0	-0.016	0.009	123.315	0.000	0.000	0.000	0.000	0.000	0.000
297	A	1438	ASP	-1	-0.852	-0.923	120.903	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	1439	ALA	0	-0.031	-0.033	120.533	0.000	0.000	0.000	0.000	0.000	0.000
299	A	1440	PRO	0	-0.053	-0.017	115.829	0.000	0.000	0.000	0.000	0.000	0.000
300	A	1441	ALA	0	0.026	0.027	112.756	0.000	0.000	0.000	0.000	0.000	0.000
301	A	1442	VAL	0	-0.015	-0.020	112.119	0.000	0.000	0.000	0.000	0.000	0.000
302	A	1443	THR	0	0.001	-0.005	114.615	0.000	0.000	0.000	0.000	0.000	0.000
303	A	1444	VAL	0	-0.010	0.014	116.966	0.000	0.000	0.000	0.000	0.000	0.000
304	A	1445	ARG	1	0.855	0.916	119.438	0.003	0.003	0.000	0.000	0.000	0.000
305	A	1446	TYR	0	-0.026	-0.032	121.741	0.000	0.000	0.000	0.000	0.000	0.000
306	A	1447	TYR	0	0.048	0.029	121.731	0.000	0.000	0.000	0.000	0.000	0.000
307	A	1448	ARG	1	0.862	0.922	123.545	0.003	0.003	0.000	0.000	0.000	0.000
308	A	1449	ILE	0	0.007	0.008	126.145	0.000	0.000	0.000	0.000	0.000	0.000
309	A	1450	THR	0	-0.010	-0.016	127.438	0.000	0.000	0.000	0.000	0.000	0.000
310	A	1451	TYR	0	0.016	-0.003	130.117	0.000	0.000	0.000	0.000	0.000	0.000
311	A	1452	GLY	0	0.033	0.013	132.655	0.000	0.000	0.000	0.000	0.000	0.000
312	A	1453	GLU	-1	-0.928	-0.954	133.574	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	1454	THR	0	-0.026	-0.035	130.852	0.000	0.000	0.000	0.000	0.000	0.000
314	A	1455	GLY	0	-0.038	-0.012	131.406	0.000	0.000	0.000	0.000	0.000	0.000
315	A	1456	GLY	0	0.034	0.022	132.397	0.000	0.000	0.000	0.000	0.000	0.000
316	A	1457	ASN	0	-0.072	-0.045	130.477	0.000	0.000	0.000	0.000	0.000	0.000
317	A	1458	SER	0	-0.030	-0.004	132.338	0.000	0.000	0.000	0.000	0.000	0.000
318	A	1459	PRO	0	-0.025	-0.020	132.458	0.000	0.000	0.000	0.000	0.000	0.000
319	A	1460	VAL	0	0.008	0.026	129.350	0.000	0.000	0.000	0.000	0.000	0.000
320	A	1461	GLN	0	-0.016	-0.010	132.693	0.000	0.000	0.000	0.000	0.000	0.000
321	A	1462	GLU	-1	-0.843	-0.937	128.720	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	1463	PHE	0	-0.021	0.004	131.319	0.000	0.000	0.000	0.000	0.000	0.000
323	A	1464	THR	0	-0.009	-0.006	128.290	0.000	0.000	0.000	0.000	0.000	0.000
324	A	1465	VAL	0	-0.017	0.003	128.407	0.000	0.000	0.000	0.000	0.000	0.000
325	A	1466	PRO	0	0.030	0.006	127.409	0.000	0.000	0.000	0.000	0.000	0.000
326	A	1467	GLY	0	0.054	0.031	123.514	0.000	0.000	0.000	0.000	0.000	0.000
327	A	1468	SER	0	-0.059	-0.028	123.847	0.000	0.000	0.000	0.000	0.000	0.000
328	A	1469	LYS	1	0.856	0.937	125.533	0.002	0.002	0.000	0.000	0.000	0.000
329	A	1470	SER	0	0.038	0.022	125.116	0.000	0.000	0.000	0.000	0.000	0.000
330	A	1471	THR	0	0.075	0.039	127.174	0.000	0.000	0.000	0.000	0.000	0.000
331	A	1472	ALA	0	-0.056	-0.044	130.760	0.000	0.000	0.000	0.000	0.000	0.000
332	A	1473	THR	0	0.023	0.017	133.183	0.000	0.000	0.000	0.000	0.000	0.000
333	A	1474	ILE	0	-0.006	0.017	132.861	0.000	0.000	0.000	0.000	0.000	0.000
334	A	1475	SER	0	0.018	-0.008	137.243	0.000	0.000	0.000	0.000	0.000	0.000
335	A	1476	GLY	0	0.011	0.005	140.701	0.000	0.000	0.000	0.000	0.000	0.000
336	A	1477	LEU	0	-0.043	-0.005	137.676	0.000	0.000	0.000	0.000	0.000	0.000
337	A	1478	LYS	1	0.887	0.934	141.481	0.002	0.002	0.000	0.000	0.000	0.000
338	A	1479	PRO	0	0.040	0.024	142.028	0.000	0.000	0.000	0.000	0.000	0.000
339	A	1480	GLY	0	-0.039	-0.027	142.639	0.000	0.000	0.000	0.000	0.000	0.000
340	A	1481	VAL	0	0.002	0.004	138.821	0.000	0.000	0.000	0.000	0.000	0.000
341	A	1482	ASP	-1	-0.836	-0.901	133.698	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	1483	TYR	0	0.025	0.022	134.787	0.000	0.000	0.000	0.000	0.000	0.000
343	A	1484	THR	0	0.013	-0.006	128.157	0.000	0.000	0.000	0.000	0.000	0.000
344	A	1485	ILE	0	-0.042	-0.023	129.726	0.000	0.000	0.000	0.000	0.000	0.000
345	A	1486	THR	0	-0.005	-0.007	124.319	0.000	0.000	0.000	0.000	0.000	0.000
346	A	1487	VAL	0	0.010	0.009	124.189	0.000	0.000	0.000	0.000	0.000	0.000
347	A	1488	TYR	0	-0.041	-0.014	120.783	0.000	0.000	0.000	0.000	0.000	0.000
348	A	1489	ALA	0	0.043	0.016	118.711	0.000	0.000	0.000	0.000	0.000	0.000
349	A	1490	VAL	0	-0.022	-0.006	118.972	0.000	0.000	0.000	0.000	0.000	0.000
350	A	1491	THR	0	0.062	0.019	115.498	0.000	0.000	0.000	0.000	0.000	0.000
351	A	1492	GLY	0	-0.007	-0.003	116.397	0.000	0.000	0.000	0.000	0.000	0.000
352	A	1493	ARG	1	0.915	0.932	117.002	0.003	0.003	0.000	0.000	0.000	0.000
353	A	1494	GLY	0	0.032	0.021	118.752	0.000	0.000	0.000	0.000	0.000	0.000
354	A	1495	ASP	-1	-0.843	-0.931	120.454	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	1496	SER	0	-0.077	-0.036	118.282	0.000	0.000	0.000	0.000	0.000	0.000
356	A	1497	PRO	0	-0.083	-0.020	117.814	0.000	0.000	0.000	0.000	0.000	0.000
357	A	1498	ALA	0	0.032	0.037	114.525	0.000	0.000	0.000	0.000	0.000	0.000
358	A	1499	SER	0	0.011	-0.008	116.470	0.000	0.000	0.000	0.000	0.000	0.000
359	A	1500	SER	0	0.029	0.043	115.685	0.000	0.000	0.000	0.000	0.000	0.000
360	A	1501	LYS	1	0.953	0.964	112.338	0.003	0.003	0.000	0.000	0.000	0.000
361	A	1502	PRO	0	-0.002	-0.007	117.110	0.000	0.000	0.000	0.000	0.000	0.000
362	A	1503	ILE	0	0.024	0.043	119.683	0.000	0.000	0.000	0.000	0.000	0.000
363	A	1504	SER	0	-0.017	-0.034	121.820	0.000	0.000	0.000	0.000	0.000	0.000
364	A	1505	ILE	0	0.000	0.028	124.791	0.000	0.000	0.000	0.000	0.000	0.000
365	A	1506	ASN	0	0.028	0.008	127.570	0.000	0.000	0.000	0.000	0.000	0.000
366	A	1507	TYR	0	-0.009	-0.013	130.664	0.000	0.000	0.000	0.000	0.000	0.000
367	A	1508	ARG	1	1.020	1.015	133.827	0.002	0.002	0.000	0.000	0.000	0.000
368	A	1509	THR	0	-0.023	-0.007	136.228	0.000	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)