FMO DATABASE

FMODB ID: Y7MV2

Calculation Name: 1E6Y-C-Xray547

Preferred Name:

Target Type:

Ligand 3-letter code: F43 | TP7 | AGM | OCS | MHS | COM | SMC | GL3 | GOL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1E6Y

Chain ID: C

ChEMBL ID:

UniProt ID: P07962

Base Structure: X-ray

Registration Date: 2025-10-06

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	247
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3062711.253059
FMO2-HF: Nuclear repulsion	2964318.096984
FMO2-HF: Total energy	-98393.156075
FMO2-MP2: Total energy	-98676.442688

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(C:3002:ALA)

Summations of interaction energy for fragment #1(C:3002: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.
-52.625	-50.123	0.066	-1.284	-1.283	-0.007

Interaction energy analysis for fragmet #1(C:3002:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.830 / q_NPA : 0.908

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	C	3004	GLU	-1	-0.899	-0.943	3.192	-60.417	-57.915	0.066	-1.284	-1.283	-0.007
4	C	3005	ARG	1	0.933	0.971	5.912	30.950	30.950	0.000	0.000	0.000	0.000
5	C	3006	GLN	0	0.057	0.024	8.881	0.934	0.934	0.000	0.000	0.000	0.000
6	C	3007	TYR	0	-0.049	-0.022	10.483	1.601	1.601	0.000	0.000	0.000	0.000
7	C	3008	TYR	0	0.049	0.009	14.407	0.929	0.929	0.000	0.000	0.000	0.000
8	C	3009	PRO	0	0.015	0.030	17.733	-0.457	-0.457	0.000	0.000	0.000	0.000
9	C	3010	GLY	0	0.019	-0.007	19.603	0.471	0.471	0.000	0.000	0.000	0.000
10	C	3011	ALA	0	0.036	0.016	21.386	-0.641	-0.641	0.000	0.000	0.000	0.000
11	C	3012	THR	0	-0.035	-0.032	23.660	0.288	0.288	0.000	0.000	0.000	0.000
12	C	3013	SER	0	0.042	0.015	24.312	-0.515	-0.515	0.000	0.000	0.000	0.000
13	C	3014	VAL	0	0.037	0.033	24.884	-0.406	-0.406	0.000	0.000	0.000	0.000
14	C	3015	ALA	0	0.003	0.007	21.894	-0.318	-0.318	0.000	0.000	0.000	0.000
15	C	3016	ALA	0	-0.025	-0.011	20.345	-0.797	-0.797	0.000	0.000	0.000	0.000
16	C	3017	ASN	0	-0.019	-0.026	20.467	-0.851	-0.851	0.000	0.000	0.000	0.000
17	C	3018	ARG	1	0.844	0.918	21.420	11.933	11.933	0.000	0.000	0.000	0.000
18	C	3019	ARG	1	0.811	0.887	15.977	15.905	15.905	0.000	0.000	0.000	0.000
19	C	3020	LYS	1	0.835	0.938	16.931	12.024	12.024	0.000	0.000	0.000	0.000
20	C	3021	HIS	0	0.012	-0.001	18.648	0.060	0.060	0.000	0.000	0.000	0.000
21	C	3022	MET	0	-0.035	-0.015	16.615	-0.045	-0.045	0.000	0.000	0.000	0.000
22	C	3023	SER	0	-0.064	-0.047	13.622	-0.646	-0.646	0.000	0.000	0.000	0.000
23	C	3024	GLY	0	0.063	0.038	15.190	-0.430	-0.430	0.000	0.000	0.000	0.000
24	C	3025	LYS	1	0.862	0.944	11.983	21.289	21.289	0.000	0.000	0.000	0.000
25	C	3026	LEU	0	-0.020	-0.013	18.334	0.259	0.259	0.000	0.000	0.000	0.000
26	C	3027	GLU	-1	-0.847	-0.912	22.129	-10.877	-10.877	0.000	0.000	0.000	0.000
27	C	3028	LYS	1	0.845	0.899	24.749	10.305	10.305	0.000	0.000	0.000	0.000
28	C	3029	LEU	0	-0.018	0.000	27.026	0.141	0.141	0.000	0.000	0.000	0.000
29	C	3030	ARG	1	0.814	0.917	30.536	9.700	9.700	0.000	0.000	0.000	0.000
30	C	3031	GLU	-1	-0.894	-0.936	31.290	-9.713	-9.713	0.000	0.000	0.000	0.000
31	C	3032	ILE	0	-0.030	-0.013	32.422	0.188	0.188	0.000	0.000	0.000	0.000
32	C	3033	SER	0	-0.026	-0.035	34.041	-0.178	-0.178	0.000	0.000	0.000	0.000
33	C	3034	ASP	-1	-0.838	-0.945	33.045	-9.142	-9.142	0.000	0.000	0.000	0.000
34	C	3035	GLU	-1	-0.939	-0.967	35.543	-7.295	-7.295	0.000	0.000	0.000	0.000
35	C	3036	ASP	-1	-0.776	-0.864	38.327	-7.437	-7.437	0.000	0.000	0.000	0.000
36	C	3037	LEU	0	-0.038	-0.016	31.510	-0.006	-0.006	0.000	0.000	0.000	0.000
37	C	3038	THR	0	-0.028	-0.039	36.017	-0.009	-0.009	0.000	0.000	0.000	0.000
38	C	3039	ALA	0	-0.015	0.003	37.719	0.094	0.094	0.000	0.000	0.000	0.000
39	C	3040	VAL	0	-0.006	-0.017	36.591	0.082	0.082	0.000	0.000	0.000	0.000
40	C	3041	LEU	0	-0.028	-0.021	33.368	-0.058	-0.058	0.000	0.000	0.000	0.000
41	C	3042	GLY	0	0.063	0.044	37.664	-0.021	-0.021	0.000	0.000	0.000	0.000
42	C	3043	HIS	0	-0.040	-0.011	35.595	0.294	0.294	0.000	0.000	0.000	0.000
43	C	3044	ARG	1	0.767	0.854	35.725	8.385	8.385	0.000	0.000	0.000	0.000
44	C	3045	ALA	0	0.053	0.042	41.807	-0.022	-0.022	0.000	0.000	0.000	0.000
45	C	3046	PRO	0	0.048	0.020	40.830	-0.161	-0.161	0.000	0.000	0.000	0.000
46	C	3047	GLY	0	0.047	0.032	40.088	0.134	0.134	0.000	0.000	0.000	0.000
47	C	3048	SER	0	-0.101	-0.051	40.995	0.009	0.009	0.000	0.000	0.000	0.000
48	C	3049	ASP	-1	-0.873	-0.935	39.213	-7.771	-7.771	0.000	0.000	0.000	0.000
49	C	3050	TYR	0	-0.082	-0.069	33.384	0.018	0.018	0.000	0.000	0.000	0.000
50	C	3051	PRO	0	-0.013	0.001	37.686	0.024	0.024	0.000	0.000	0.000	0.000
51	C	3052	SER	0	-0.005	0.003	37.486	-0.179	-0.179	0.000	0.000	0.000	0.000
52	C	3053	THR	0	-0.062	-0.045	36.104	0.184	0.184	0.000	0.000	0.000	0.000
53	C	3054	HIS	0	-0.036	-0.008	33.627	-0.115	-0.115	0.000	0.000	0.000	0.000
54	C	3055	PRO	0	0.076	0.034	37.947	-0.097	-0.097	0.000	0.000	0.000	0.000
55	C	3056	PRO	0	0.045	0.036	35.003	-0.231	-0.231	0.000	0.000	0.000	0.000
56	C	3057	LEU	0	-0.018	-0.002	29.520	0.121	0.121	0.000	0.000	0.000	0.000
57	C	3058	ALA	0	-0.042	-0.026	33.152	0.026	0.026	0.000	0.000	0.000	0.000
58	C	3059	GLU	-1	-0.962	-0.969	34.632	-7.510	-7.510	0.000	0.000	0.000	0.000
59	C	3060	MET	0	-0.045	-0.025	35.255	0.232	0.232	0.000	0.000	0.000	0.000
60	C	3061	GLY	0	0.004	0.023	34.895	0.080	0.080	0.000	0.000	0.000	0.000
61	C	3062	GLU	-1	-0.862	-0.944	29.535	-10.584	-10.584	0.000	0.000	0.000	0.000
62	C	3063	PRO	0	-0.060	-0.036	31.969	0.040	0.040	0.000	0.000	0.000	0.000
63	C	3064	ALA	0	0.034	0.029	30.068	-0.303	-0.303	0.000	0.000	0.000	0.000
64	C	3065	CYS	0	-0.015	-0.015	27.446	0.061	0.061	0.000	0.000	0.000	0.000
65	C	3066	SER	0	0.084	0.046	22.448	-0.132	-0.132	0.000	0.000	0.000	0.000
66	C	3067	THR	0	-0.029	-0.020	21.928	-0.393	-0.393	0.000	0.000	0.000	0.000
67	C	3068	ARG	1	0.893	0.926	22.488	10.073	10.073	0.000	0.000	0.000	0.000
68	C	3069	GLU	-1	-0.935	-0.960	24.115	-11.722	-11.722	0.000	0.000	0.000	0.000
69	C	3070	ASN	0	-0.024	-0.013	18.536	-0.176	-0.176	0.000	0.000	0.000	0.000
70	C	3071	VAL	0	-0.079	-0.035	18.601	-0.882	-0.882	0.000	0.000	0.000	0.000
71	C	3072	ALA	0	0.045	0.034	20.465	0.636	0.636	0.000	0.000	0.000	0.000
72	C	3073	ALA	0	0.052	0.028	22.230	-0.372	-0.372	0.000	0.000	0.000	0.000
73	C	3074	THR	0	-0.052	-0.049	22.749	-0.339	-0.339	0.000	0.000	0.000	0.000
74	C	3075	PRO	0	0.028	0.004	24.550	0.362	0.362	0.000	0.000	0.000	0.000
75	C	3076	GLY	0	0.052	0.011	27.757	0.366	0.366	0.000	0.000	0.000	0.000
76	C	3077	ALA	0	-0.072	-0.032	27.520	0.319	0.319	0.000	0.000	0.000	0.000
77	C	3078	ALA	0	0.019	-0.003	28.408	0.277	0.277	0.000	0.000	0.000	0.000
78	C	3079	ALA	0	-0.017	-0.008	30.287	0.299	0.299	0.000	0.000	0.000	0.000
79	C	3080	GLY	0	0.047	0.034	32.677	0.286	0.286	0.000	0.000	0.000	0.000
80	C	3081	ASP	-1	-0.768	-0.858	32.623	-9.051	-9.051	0.000	0.000	0.000	0.000
81	C	3082	ARG	1	0.797	0.862	34.439	7.780	7.780	0.000	0.000	0.000	0.000
82	C	3083	VAL	0	0.016	0.017	31.733	-0.232	-0.232	0.000	0.000	0.000	0.000
83	C	3084	ARG	1	0.827	0.907	32.946	8.651	8.651	0.000	0.000	0.000	0.000
84	C	3085	TYR	0	0.060	0.031	32.195	-0.285	-0.285	0.000	0.000	0.000	0.000
85	C	3086	ILE	0	0.073	0.047	29.843	0.240	0.240	0.000	0.000	0.000	0.000
86	C	3087	GLN	0	-0.042	-0.022	31.887	-0.355	-0.355	0.000	0.000	0.000	0.000
87	C	3088	PHE	0	0.067	0.033	30.030	0.220	0.220	0.000	0.000	0.000	0.000
88	C	3089	ALA	0	-0.002	0.004	33.987	-0.023	-0.023	0.000	0.000	0.000	0.000
89	C	3090	ASP	-1	-0.766	-0.866	31.399	-9.773	-9.773	0.000	0.000	0.000	0.000
90	C	3091	SER	0	0.031	0.007	34.525	0.059	0.059	0.000	0.000	0.000	0.000
91	C	3092	MET	0	-0.066	-0.045	35.206	-0.183	-0.183	0.000	0.000	0.000	0.000
92	C	3093	TYR	0	-0.030	-0.019	36.398	0.019	0.019	0.000	0.000	0.000	0.000
93	C	3094	ASN	0	0.035	0.006	33.622	-0.080	-0.080	0.000	0.000	0.000	0.000
94	C	3095	ALA	0	0.079	0.056	33.222	-0.048	-0.048	0.000	0.000	0.000	0.000
95	C	3096	PRO	0	0.011	0.022	28.814	-0.200	-0.200	0.000	0.000	0.000	0.000
96	C	3097	ALA	0	0.088	0.058	27.367	-0.398	-0.398	0.000	0.000	0.000	0.000
97	C	3098	THR	0	-0.029	-0.021	27.475	0.283	0.283	0.000	0.000	0.000	0.000
98	C	3099	PRO	0	0.035	0.011	27.441	-0.452	-0.452	0.000	0.000	0.000	0.000
99	C	3100	TYR	0	0.022	-0.002	25.103	-0.203	-0.203	0.000	0.000	0.000	0.000
100	C	3101	PHE	0	-0.008	-0.012	21.293	-0.619	-0.619	0.000	0.000	0.000	0.000
101	C	3102	ARG	1	0.842	0.883	22.880	9.817	9.817	0.000	0.000	0.000	0.000
102	C	3103	SER	0	0.010	-0.011	23.871	-0.208	-0.208	0.000	0.000	0.000	0.000
103	C	3104	TYR	0	-0.051	-0.026	19.352	-0.361	-0.361	0.000	0.000	0.000	0.000
104	C	3105	PHE	0	0.006	0.017	19.178	-0.710	-0.710	0.000	0.000	0.000	0.000
105	C	3106	ALA	0	0.038	0.016	19.737	-0.446	-0.446	0.000	0.000	0.000	0.000
106	C	3107	ALA	0	-0.004	-0.015	19.876	-0.395	-0.395	0.000	0.000	0.000	0.000
107	C	3108	ILE	0	-0.084	-0.036	13.846	-0.956	-0.956	0.000	0.000	0.000	0.000
108	C	3109	ASN	0	-0.109	-0.067	14.835	-1.961	-1.961	0.000	0.000	0.000	0.000
109	C	3110	PHE	0	0.024	0.027	16.930	0.279	0.279	0.000	0.000	0.000	0.000
110	C	3111	ARG	1	0.849	0.914	17.620	14.741	14.741	0.000	0.000	0.000	0.000
111	C	3112	GLY	0	0.007	0.001	20.642	0.482	0.482	0.000	0.000	0.000	0.000
112	C	3113	VAL	0	-0.046	-0.019	21.983	0.522	0.522	0.000	0.000	0.000	0.000
113	C	3114	ASP	-1	-0.911	-0.951	24.400	-11.136	-11.136	0.000	0.000	0.000	0.000
114	C	3115	PRO	0	-0.050	-0.018	23.542	0.364	0.364	0.000	0.000	0.000	0.000
115	C	3116	GLY	0	0.048	0.028	26.851	-0.063	-0.063	0.000	0.000	0.000	0.000
116	C	3117	THR	0	-0.008	-0.010	27.695	-0.035	-0.035	0.000	0.000	0.000	0.000
117	C	3118	LEU	0	-0.026	-0.005	30.210	0.196	0.196	0.000	0.000	0.000	0.000
118	C	3119	SER	0	-0.028	-0.021	33.140	-0.102	-0.102	0.000	0.000	0.000	0.000
119	C	3120	GLY	0	0.036	0.009	35.219	-0.049	-0.049	0.000	0.000	0.000	0.000
120	C	3121	ARG	1	0.862	0.917	35.257	8.722	8.722	0.000	0.000	0.000	0.000
121	C	3122	GLN	0	-0.033	-0.020	27.276	0.041	0.041	0.000	0.000	0.000	0.000
122	C	3123	ILE	0	-0.007	0.010	30.931	0.195	0.195	0.000	0.000	0.000	0.000
123	C	3124	VAL	0	-0.004	-0.007	26.059	-0.431	-0.431	0.000	0.000	0.000	0.000
124	C	3125	GLU	-1	-0.883	-0.943	28.884	-8.864	-8.864	0.000	0.000	0.000	0.000
125	C	3126	ALA	0	0.017	0.000	27.108	-0.516	-0.516	0.000	0.000	0.000	0.000
126	C	3127	ARG	1	0.803	0.905	28.700	10.067	10.067	0.000	0.000	0.000	0.000
127	C	3128	GLU	-1	-0.770	-0.860	29.964	-8.544	-8.544	0.000	0.000	0.000	0.000
128	C	3129	ARG	1	0.920	0.923	29.314	9.245	9.245	0.000	0.000	0.000	0.000
129	C	3130	ASP	-1	-0.799	-0.877	25.794	-11.396	-11.396	0.000	0.000	0.000	0.000
130	C	3131	MET	0	-0.059	-0.010	26.597	-0.327	-0.327	0.000	0.000	0.000	0.000
131	C	3132	GLU	-1	-0.697	-0.813	28.894	-8.928	-8.928	0.000	0.000	0.000	0.000
132	C	3133	GLN	0	-0.028	-0.008	24.313	-0.415	-0.415	0.000	0.000	0.000	0.000
133	C	3134	CYS	0	-0.057	-0.016	23.671	-0.156	-0.156	0.000	0.000	0.000	0.000
134	C	3135	ALA	0	0.007	-0.003	25.781	-0.035	-0.035	0.000	0.000	0.000	0.000
135	C	3136	LYS	1	0.879	0.942	28.126	9.698	9.698	0.000	0.000	0.000	0.000
136	C	3137	VAL	0	0.040	0.017	22.725	0.082	0.082	0.000	0.000	0.000	0.000
137	C	3138	GLN	0	0.010	0.021	26.116	0.034	0.034	0.000	0.000	0.000	0.000
138	C	3139	MET	0	0.001	0.038	27.862	0.217	0.217	0.000	0.000	0.000	0.000
139	C	3140	GLU	-1	-0.758	-0.878	28.423	-9.792	-9.792	0.000	0.000	0.000	0.000
140	C	3141	THR	0	-0.044	-0.036	24.167	-0.080	-0.080	0.000	0.000	0.000	0.000
141	C	3142	GLU	-1	-0.780	-0.880	23.976	-11.975	-11.975	0.000	0.000	0.000	0.000
142	C	3143	ILE	0	-0.039	-0.001	23.842	0.141	0.141	0.000	0.000	0.000	0.000
143	C	3144	THR	0	0.003	-0.021	26.878	0.153	0.153	0.000	0.000	0.000	0.000
144	C	3145	ASP	-1	-0.763	-0.874	30.629	-8.534	-8.534	0.000	0.000	0.000	0.000
145	C	3146	HIS	0	-0.013	-0.015	33.338	0.147	0.147	0.000	0.000	0.000	0.000
146	C	3147	ALA	0	0.047	0.033	36.775	0.225	0.225	0.000	0.000	0.000	0.000
147	C	3148	LEU	0	-0.008	-0.015	35.451	0.093	0.093	0.000	0.000	0.000	0.000
148	C	3149	ALA	0	0.021	0.004	33.969	-0.053	-0.053	0.000	0.000	0.000	0.000
149	C	3150	GLY	0	0.009	0.003	36.016	0.259	0.259	0.000	0.000	0.000	0.000
150	C	3151	VAL	0	0.021	0.014	34.735	-0.136	-0.136	0.000	0.000	0.000	0.000
151	C	3152	ARG	1	0.762	0.869	36.751	7.851	7.851	0.000	0.000	0.000	0.000
152	C	3153	GLY	0	0.055	0.036	37.888	-0.180	-0.180	0.000	0.000	0.000	0.000
153	C	3154	ALA	0	0.010	0.008	39.007	-0.009	-0.009	0.000	0.000	0.000	0.000
154	C	3155	THR	0	-0.006	-0.010	42.213	-0.049	-0.049	0.000	0.000	0.000	0.000
155	C	3156	VAL	0	0.043	0.024	38.562	0.058	0.058	0.000	0.000	0.000	0.000
156	C	3157	HIS	0	-0.003	0.008	40.780	-0.224	-0.224	0.000	0.000	0.000	0.000
157	C	3158	GLY	0	0.075	0.017	41.626	0.102	0.102	0.000	0.000	0.000	0.000
158	C	3159	HIS	0	0.060	0.049	36.821	0.142	0.142	0.000	0.000	0.000	0.000
159	C	3160	SER	0	-0.004	-0.010	38.684	-0.053	-0.053	0.000	0.000	0.000	0.000
160	C	3161	VAL	0	-0.067	-0.014	40.914	0.166	0.166	0.000	0.000	0.000	0.000
161	C	3162	ARG	1	0.934	0.964	42.820	6.276	6.276	0.000	0.000	0.000	0.000
162	C	3163	LEU	0	-0.007	0.001	40.099	0.016	0.016	0.000	0.000	0.000	0.000
163	C	3164	GLN	0	-0.041	-0.025	44.183	0.159	0.159	0.000	0.000	0.000	0.000
164	C	3165	GLU	-1	-0.935	-0.972	46.222	-6.131	-6.131	0.000	0.000	0.000	0.000
165	C	3166	ASP	-1	-0.854	-0.922	46.676	-6.758	-6.758	0.000	0.000	0.000	0.000
166	C	3167	GLY	0	0.004	-0.002	43.145	-0.117	-0.117	0.000	0.000	0.000	0.000
167	C	3168	VAL	0	-0.040	-0.008	41.700	-0.248	-0.248	0.000	0.000	0.000	0.000
168	C	3169	MET	0	-0.065	-0.017	37.893	0.094	0.094	0.000	0.000	0.000	0.000
169	C	3170	PHE	0	0.086	0.038	41.941	-0.001	-0.001	0.000	0.000	0.000	0.000
170	C	3171	ASP	-1	-0.760	-0.849	43.409	-7.326	-7.326	0.000	0.000	0.000	0.000
171	C	3172	MET	0	-0.024	-0.005	45.166	0.097	0.097	0.000	0.000	0.000	0.000
172	C	3173	LEU	0	-0.027	-0.017	45.687	0.146	0.146	0.000	0.000	0.000	0.000
173	C	3174	ASP	-1	-0.863	-0.913	46.886	-6.381	-6.381	0.000	0.000	0.000	0.000
174	C	3175	ARG	1	0.793	0.859	41.967	7.347	7.347	0.000	0.000	0.000	0.000
175	C	3176	ARG	1	0.815	0.900	39.447	7.585	7.585	0.000	0.000	0.000	0.000
176	C	3177	ARG	1	0.723	0.832	43.636	6.438	6.438	0.000	0.000	0.000	0.000
177	C	3178	LEU	0	0.037	0.017	43.423	-0.102	-0.102	0.000	0.000	0.000	0.000
178	C	3179	GLU	-1	-0.807	-0.897	45.724	-6.218	-6.218	0.000	0.000	0.000	0.000
179	C	3180	ASN	0	-0.040	-0.030	46.797	-0.037	-0.037	0.000	0.000	0.000	0.000
180	C	3181	GLY	0	0.010	0.011	45.736	-0.029	-0.029	0.000	0.000	0.000	0.000
181	C	3182	THR	0	-0.094	-0.072	41.846	-0.215	-0.215	0.000	0.000	0.000	0.000
182	C	3183	ILE	0	-0.002	-0.003	39.520	0.165	0.165	0.000	0.000	0.000	0.000
183	C	3184	ILE	0	-0.027	0.004	41.545	-0.097	-0.097	0.000	0.000	0.000	0.000
184	C	3185	MET	0	-0.011	-0.005	39.296	-0.078	-0.078	0.000	0.000	0.000	0.000
185	C	3186	ASP	-1	-0.809	-0.879	43.098	-6.519	-6.519	0.000	0.000	0.000	0.000
186	C	3187	LYS	1	0.818	0.917	44.783	6.549	6.549	0.000	0.000	0.000	0.000
187	C	3188	ASP	-1	-0.746	-0.869	41.477	-7.341	-7.341	0.000	0.000	0.000	0.000
188	C	3189	GLN	0	-0.015	-0.028	35.966	-0.071	-0.071	0.000	0.000	0.000	0.000
189	C	3190	VAL	0	-0.108	-0.061	40.285	-0.043	-0.043	0.000	0.000	0.000	0.000
190	C	3191	ALA	0	-0.037	-0.019	43.217	0.162	0.162	0.000	0.000	0.000	0.000
191	C	3192	ILE	0	0.002	0.007	45.465	0.203	0.203	0.000	0.000	0.000	0.000
192	C	3193	PRO	0	-0.045	-0.031	46.288	-0.120	-0.120	0.000	0.000	0.000	0.000
193	C	3194	LEU	0	0.002	0.012	42.750	-0.013	-0.013	0.000	0.000	0.000	0.000
194	C	3195	ASP	-1	-0.923	-0.952	47.206	-6.239	-6.239	0.000	0.000	0.000	0.000
195	C	3196	ARG	1	0.825	0.890	42.219	7.159	7.159	0.000	0.000	0.000	0.000
196	C	3197	LYS	1	0.863	0.936	45.483	6.275	6.275	0.000	0.000	0.000	0.000
197	C	3198	VAL	0	0.004	0.002	39.032	-0.005	-0.005	0.000	0.000	0.000	0.000
198	C	3199	ASP	-1	-0.826	-0.901	41.346	-7.369	-7.369	0.000	0.000	0.000	0.000
199	C	3200	LEU	0	-0.042	-0.027	36.467	-0.191	-0.191	0.000	0.000	0.000	0.000
200	C	3201	GLY	0	0.015	0.006	36.872	-0.263	-0.263	0.000	0.000	0.000	0.000
201	C	3202	LYS	1	0.912	0.950	38.531	7.351	7.351	0.000	0.000	0.000	0.000
202	C	3203	PRO	0	-0.012	0.008	37.293	-0.203	-0.203	0.000	0.000	0.000	0.000
203	C	3204	MET	0	-0.039	-0.006	30.295	-0.006	-0.006	0.000	0.000	0.000	0.000
204	C	3205	SER	0	-0.007	-0.020	36.213	0.120	0.120	0.000	0.000	0.000	0.000
205	C	3206	SER	0	0.040	0.008	36.692	-0.252	-0.252	0.000	0.000	0.000	0.000
206	C	3207	GLU	-1	-0.856	-0.914	36.696	-8.052	-8.052	0.000	0.000	0.000	0.000
207	C	3208	GLU	-1	-0.882	-0.924	32.245	-9.584	-9.584	0.000	0.000	0.000	0.000
208	C	3209	ALA	0	0.040	0.014	32.097	-0.359	-0.359	0.000	0.000	0.000	0.000
209	C	3210	ALA	0	-0.045	-0.026	32.044	-0.297	-0.297	0.000	0.000	0.000	0.000
210	C	3211	LYS	1	0.927	0.967	29.989	8.928	8.928	0.000	0.000	0.000	0.000
211	C	3212	ARG	1	0.765	0.840	27.154	10.091	10.091	0.000	0.000	0.000	0.000
212	C	3213	THR	0	-0.066	-0.016	27.496	-0.341	-0.341	0.000	0.000	0.000	0.000
213	C	3214	THR	0	0.002	0.008	24.505	-0.333	-0.333	0.000	0.000	0.000	0.000
214	C	3215	ILE	0	-0.037	-0.008	27.141	-0.205	-0.205	0.000	0.000	0.000	0.000
215	C	3216	TYR	0	-0.056	-0.052	25.958	-0.103	-0.103	0.000	0.000	0.000	0.000
216	C	3217	ARG	1	0.761	0.831	31.790	8.433	8.433	0.000	0.000	0.000	0.000
217	C	3218	VAL	0	-0.026	-0.024	35.554	-0.102	-0.102	0.000	0.000	0.000	0.000
218	C	3219	ASP	-1	-0.815	-0.865	38.044	-7.988	-7.988	0.000	0.000	0.000	0.000
219	C	3220	ASN	0	-0.054	-0.023	32.626	0.075	0.075	0.000	0.000	0.000	0.000
220	C	3221	VAL	0	0.037	0.024	29.663	-0.105	-0.105	0.000	0.000	0.000	0.000
221	C	3222	ALA	0	0.036	0.022	32.737	-0.073	-0.073	0.000	0.000	0.000	0.000
222	C	3223	PHE	0	0.003	-0.011	27.837	-0.159	-0.159	0.000	0.000	0.000	0.000
223	C	3224	ARG	1	0.907	0.951	30.762	8.310	8.310	0.000	0.000	0.000	0.000
224	C	3225	ASP	-1	-0.832	-0.920	31.928	-9.366	-9.366	0.000	0.000	0.000	0.000
225	C	3226	ASP	-1	-0.762	-0.839	25.612	-12.792	-12.792	0.000	0.000	0.000	0.000
226	C	3227	ALA	0	0.028	0.006	27.310	-0.283	-0.283	0.000	0.000	0.000	0.000
227	C	3228	GLU	-1	-0.825	-0.908	21.053	-15.066	-15.066	0.000	0.000	0.000	0.000
228	C	3229	VAL	0	-0.059	-0.019	23.356	-0.360	-0.360	0.000	0.000	0.000	0.000
229	C	3230	VAL	0	0.004	0.007	25.063	0.087	0.087	0.000	0.000	0.000	0.000
230	C	3231	GLU	-1	-0.825	-0.896	24.432	-13.325	-13.325	0.000	0.000	0.000	0.000
231	C	3232	TRP	0	-0.010	-0.008	19.519	0.192	0.192	0.000	0.000	0.000	0.000
232	C	3233	VAL	0	-0.004	-0.008	23.898	-0.044	-0.044	0.000	0.000	0.000	0.000
233	C	3234	HIS	0	0.025	0.014	26.933	0.077	0.077	0.000	0.000	0.000	0.000
234	C	3235	ARG	1	0.876	0.922	21.730	14.330	14.330	0.000	0.000	0.000	0.000
235	C	3236	ILE	0	-0.038	-0.001	21.238	-0.114	-0.114	0.000	0.000	0.000	0.000
236	C	3237	PHE	0	-0.006	-0.003	25.159	0.163	0.163	0.000	0.000	0.000	0.000
237	C	3238	ASP	-1	-0.825	-0.917	27.734	-10.666	-10.666	0.000	0.000	0.000	0.000
238	C	3239	GLN	0	-0.086	-0.049	21.618	-0.262	-0.262	0.000	0.000	0.000	0.000
239	C	3240	ARG	1	0.932	0.971	24.352	12.308	12.308	0.000	0.000	0.000	0.000
240	C	3241	THR	0	-0.012	-0.009	27.999	0.334	0.334	0.000	0.000	0.000	0.000
241	C	3242	LYS	1	0.859	0.930	28.188	11.409	11.409	0.000	0.000	0.000	0.000
242	C	3243	PHE	0	0.001	-0.014	22.861	0.134	0.134	0.000	0.000	0.000	0.000
243	C	3244	GLY	0	-0.006	0.010	28.352	0.053	0.053	0.000	0.000	0.000	0.000
244	C	3245	PHE	0	-0.055	-0.015	31.198	0.362	0.362	0.000	0.000	0.000	0.000
245	C	3246	GLN	0	-0.024	-0.041	31.461	0.082	0.082	0.000	0.000	0.000	0.000
246	C	3247	PRO	0	-0.025	-0.001	26.290	-0.181	-0.181	0.000	0.000	0.000	0.000
247	C	3248	LYS	0	0.022	0.032	26.075	-2.003	-2.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:3002:ALA)