FMO DATABASE

FMODB ID: 1V1NZ

Calculation Name: 1NMM-B-Xray549

Preferred Name: Beta-1,4-galactosyltransferase 1

Target Type: SINGLE PROTEIN

Ligand Name: 2-acetamido-2-deoxy-beta-d-glucopyranose | tetraethylene glycol | calcium ion

Ligand 3-letter code: NAG | PG4 | CA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1NMM

Chain ID: B

ChEMBL ID: CHEMBL3214

UniProt ID: P08037

Base Structure: X-ray

Registration Date: 2025-10-11

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	270
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4124965.825562
FMO2-HF: Nuclear repulsion	4013884.867066
FMO2-HF: Total energy	-111080.958496
FMO2-MP2: Total energy	-111402.573231

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(B:131:LEU)

Summations of interaction energy for fragment #1(B:131:LEU)

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.
23.1	31.276	7.231	-4.684	-10.724	-0.053

Interaction energy analysis for fragmet #1(B:131:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.835 / q_NPA : 0.923

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	B	133	ALA	0	0.032	0.018	3.563	-2.716	-0.832	0.008	-0.936	-0.956	-0.001
4	B	134	CYS	0	-0.128	-0.057	2.341	-13.123	-9.952	2.793	-2.326	-3.639	-0.029
43	B	173	PRO	0	-0.057	-0.013	4.666	0.028	0.089	-0.001	-0.009	-0.051	0.000
44	B	174	MET	0	0.040	0.040	3.443	-2.177	-1.549	0.032	-0.193	-0.468	-0.001
45	B	175	ASP	-1	-0.871	-0.936	2.713	-46.498	-44.726	1.314	-1.211	-1.875	-0.013
46	B	177	ILE	0	0.008	0.000	2.168	2.903	3.434	3.081	0.023	-3.635	-0.009
47	B	178	SER	0	0.040	-0.013	4.015	3.760	3.889	0.004	-0.032	-0.100	0.000
5	B	135	PRO	0	0.010	0.011	7.540	1.374	1.374	0.000	0.000	0.000	0.000
6	B	136	GLU	-1	-0.925	-0.958	10.817	-16.619	-16.619	0.000	0.000	0.000	0.000
7	B	137	GLU	-1	-0.833	-0.906	14.158	-14.335	-14.335	0.000	0.000	0.000	0.000
8	B	138	SER	0	-0.029	-0.025	12.152	-1.184	-1.184	0.000	0.000	0.000	0.000
9	B	139	PRO	0	0.011	-0.010	11.487	1.206	1.206	0.000	0.000	0.000	0.000
10	B	140	LEU	0	-0.022	-0.013	10.621	0.628	0.628	0.000	0.000	0.000	0.000
11	B	141	LEU	0	-0.066	-0.026	14.974	0.784	0.784	0.000	0.000	0.000	0.000
12	B	142	VAL	0	-0.001	-0.011	17.881	0.243	0.243	0.000	0.000	0.000	0.000
13	B	143	GLY	0	-0.037	-0.009	21.364	0.540	0.540	0.000	0.000	0.000	0.000
14	B	144	PRO	0	-0.055	-0.041	23.588	-0.081	-0.081	0.000	0.000	0.000	0.000
15	B	145	MET	0	-0.002	0.005	22.817	-0.299	-0.299	0.000	0.000	0.000	0.000
16	B	146	LEU	0	0.008	0.007	26.931	0.304	0.304	0.000	0.000	0.000	0.000
17	B	147	ILE	0	-0.027	-0.004	26.061	-0.201	-0.201	0.000	0.000	0.000	0.000
18	B	148	GLU	-1	-0.910	-0.964	29.989	-8.348	-8.348	0.000	0.000	0.000	0.000
19	B	149	PHE	0	-0.017	-0.021	30.068	-0.272	-0.272	0.000	0.000	0.000	0.000
20	B	150	ASN	0	0.029	0.032	33.940	0.164	0.164	0.000	0.000	0.000	0.000
21	B	151	ILE	0	0.053	0.033	32.227	0.167	0.167	0.000	0.000	0.000	0.000
22	B	152	PRO	0	-0.002	0.014	33.130	-0.222	-0.222	0.000	0.000	0.000	0.000
23	B	153	VAL	0	0.002	0.009	27.942	-0.152	-0.152	0.000	0.000	0.000	0.000
24	B	154	ASP	-1	-0.811	-0.899	29.456	-9.551	-9.551	0.000	0.000	0.000	0.000
25	B	155	LEU	0	0.002	-0.022	25.743	-0.306	-0.306	0.000	0.000	0.000	0.000
26	B	156	LYS	1	0.848	0.921	25.432	10.188	10.188	0.000	0.000	0.000	0.000
27	B	157	LEU	0	0.047	0.020	25.297	-0.427	-0.427	0.000	0.000	0.000	0.000
28	B	158	VAL	0	-0.007	-0.003	22.120	-0.442	-0.442	0.000	0.000	0.000	0.000
29	B	159	GLU	-1	-0.842	-0.925	21.133	-12.044	-12.044	0.000	0.000	0.000	0.000
30	B	160	GLN	0	-0.008	0.002	20.369	-0.437	-0.437	0.000	0.000	0.000	0.000
31	B	161	GLN	0	-0.026	-0.014	20.933	-0.004	-0.004	0.000	0.000	0.000	0.000
32	B	162	ASN	0	-0.054	-0.024	17.142	-1.055	-1.055	0.000	0.000	0.000	0.000
33	B	163	PRO	0	0.045	0.022	16.182	-0.441	-0.441	0.000	0.000	0.000	0.000
34	B	164	LYS	1	0.864	0.911	9.871	23.101	23.101	0.000	0.000	0.000	0.000
35	B	165	VAL	0	-0.042	-0.005	12.424	-1.057	-1.057	0.000	0.000	0.000	0.000
36	B	166	LYS	1	0.934	0.967	10.496	22.249	22.249	0.000	0.000	0.000	0.000
37	B	167	LEU	0	0.006	-0.011	15.638	0.294	0.294	0.000	0.000	0.000	0.000
38	B	168	GLY	0	-0.003	0.011	17.873	-0.338	-0.338	0.000	0.000	0.000	0.000
39	B	169	GLY	0	-0.010	0.011	18.102	0.218	0.218	0.000	0.000	0.000	0.000
40	B	170	ARG	1	0.800	0.875	10.225	20.037	20.037	0.000	0.000	0.000	0.000
41	B	171	TYR	0	0.012	0.003	8.727	-0.441	-0.441	0.000	0.000	0.000	0.000
42	B	172	THR	0	0.006	-0.026	5.255	0.832	0.832	0.000	0.000	0.000	0.000
48	B	179	PRO	0	-0.002	0.005	7.589	0.260	0.260	0.000	0.000	0.000	0.000
49	B	180	HIS	0	0.011	0.006	10.405	2.379	2.379	0.000	0.000	0.000	0.000
50	B	181	LYS	1	0.849	0.927	10.175	20.302	20.302	0.000	0.000	0.000	0.000
51	B	182	VAL	0	-0.015	-0.025	12.650	1.221	1.221	0.000	0.000	0.000	0.000
52	B	183	ALA	0	0.025	0.026	15.585	-0.129	-0.129	0.000	0.000	0.000	0.000
53	B	184	ILE	0	-0.020	-0.019	17.134	0.434	0.434	0.000	0.000	0.000	0.000
54	B	185	ILE	0	-0.026	-0.002	20.422	0.189	0.189	0.000	0.000	0.000	0.000
55	B	186	ILE	0	0.026	0.014	23.781	0.197	0.197	0.000	0.000	0.000	0.000
56	B	187	PRO	0	-0.017	0.026	26.775	0.110	0.110	0.000	0.000	0.000	0.000
57	B	188	PHE	0	-0.017	-0.030	30.309	0.144	0.144	0.000	0.000	0.000	0.000
58	B	189	ARG	1	0.896	0.935	32.278	7.526	7.526	0.000	0.000	0.000	0.000
59	B	190	ASN	0	-0.027	-0.003	35.736	0.014	0.014	0.000	0.000	0.000	0.000
60	B	191	ARG	1	0.830	0.901	33.175	8.006	8.006	0.000	0.000	0.000	0.000
61	B	192	GLN	0	0.064	0.022	29.668	-0.134	-0.134	0.000	0.000	0.000	0.000
62	B	193	GLU	-1	-0.780	-0.881	31.558	-8.744	-8.744	0.000	0.000	0.000	0.000
63	B	194	HIS	0	-0.036	-0.025	31.810	0.011	0.011	0.000	0.000	0.000	0.000
64	B	195	LEU	0	0.051	0.023	26.048	-0.247	-0.247	0.000	0.000	0.000	0.000
65	B	196	LYS	1	0.843	0.922	27.017	8.368	8.368	0.000	0.000	0.000	0.000
66	B	197	TYR	0	0.017	-0.013	26.962	-0.328	-0.328	0.000	0.000	0.000	0.000
67	B	198	TRP	0	0.002	-0.005	21.040	-0.513	-0.513	0.000	0.000	0.000	0.000
68	B	199	LEU	0	-0.042	-0.026	22.229	-0.484	-0.484	0.000	0.000	0.000	0.000
69	B	200	TYR	0	0.003	0.000	22.036	-0.588	-0.588	0.000	0.000	0.000	0.000
70	B	201	TYR	0	-0.004	-0.024	23.006	-0.314	-0.314	0.000	0.000	0.000	0.000
71	B	202	LEU	0	-0.002	-0.009	20.516	-0.485	-0.485	0.000	0.000	0.000	0.000
72	B	203	HIS	0	0.005	0.032	17.578	-1.249	-1.249	0.000	0.000	0.000	0.000
73	B	204	PRO	0	0.010	0.018	16.421	-1.017	-1.017	0.000	0.000	0.000	0.000
74	B	205	ILE	0	-0.035	-0.006	16.909	-0.545	-0.545	0.000	0.000	0.000	0.000
75	B	206	LEU	0	-0.008	-0.009	15.281	-0.642	-0.642	0.000	0.000	0.000	0.000
76	B	207	GLN	0	-0.058	-0.059	11.821	-1.701	-1.701	0.000	0.000	0.000	0.000
77	B	208	ARG	1	0.839	0.926	11.287	13.276	13.276	0.000	0.000	0.000	0.000
78	B	209	GLN	0	-0.012	-0.009	13.301	-0.679	-0.679	0.000	0.000	0.000	0.000
79	B	210	GLN	0	0.005	0.008	8.413	-0.281	-0.281	0.000	0.000	0.000	0.000
80	B	211	LEU	0	-0.001	0.020	9.204	-1.396	-1.396	0.000	0.000	0.000	0.000
81	B	212	ASP	-1	-0.748	-0.831	8.006	-24.842	-24.842	0.000	0.000	0.000	0.000
82	B	213	TYR	0	-0.013	-0.029	9.979	0.991	0.991	0.000	0.000	0.000	0.000
83	B	214	GLY	0	0.046	0.035	13.532	-0.503	-0.503	0.000	0.000	0.000	0.000
84	B	215	ILE	0	-0.052	-0.008	16.438	0.454	0.454	0.000	0.000	0.000	0.000
85	B	216	TYR	0	-0.023	-0.033	18.357	0.010	0.010	0.000	0.000	0.000	0.000
86	B	217	VAL	0	-0.002	-0.002	23.026	0.277	0.277	0.000	0.000	0.000	0.000
87	B	218	ILE	0	-0.015	-0.004	25.934	0.123	0.123	0.000	0.000	0.000	0.000
88	B	219	ASN	0	-0.017	-0.037	29.154	0.297	0.297	0.000	0.000	0.000	0.000
89	B	220	GLN	0	0.027	0.004	32.340	-0.060	-0.060	0.000	0.000	0.000	0.000
90	B	221	ALA	0	0.007	0.001	35.621	0.115	0.115	0.000	0.000	0.000	0.000
91	B	222	GLY	0	0.024	0.010	38.150	0.075	0.075	0.000	0.000	0.000	0.000
92	B	223	GLU	-1	-0.830	-0.911	41.591	-6.888	-6.888	0.000	0.000	0.000	0.000
93	B	224	SER	0	0.005	0.013	42.090	0.145	0.145	0.000	0.000	0.000	0.000
94	B	225	MET	0	0.025	0.020	42.206	-0.198	-0.198	0.000	0.000	0.000	0.000
95	B	226	PHE	0	-0.039	-0.023	33.808	-0.098	-0.098	0.000	0.000	0.000	0.000
96	B	227	ASN	0	0.016	0.009	37.227	-0.067	-0.067	0.000	0.000	0.000	0.000
97	B	228	ARG	1	0.800	0.872	31.004	8.845	8.845	0.000	0.000	0.000	0.000
98	B	229	ALA	0	0.060	0.025	32.640	-0.274	-0.274	0.000	0.000	0.000	0.000
99	B	230	LYS	1	0.921	0.966	32.291	7.519	7.519	0.000	0.000	0.000	0.000
100	B	231	LEU	0	-0.059	-0.020	31.368	-0.204	-0.204	0.000	0.000	0.000	0.000
101	B	232	LEU	0	-0.011	-0.012	27.474	-0.360	-0.360	0.000	0.000	0.000	0.000
102	B	233	ASN	0	0.000	-0.014	27.600	-0.628	-0.628	0.000	0.000	0.000	0.000
103	B	234	VAL	0	-0.022	-0.004	28.580	-0.238	-0.238	0.000	0.000	0.000	0.000
104	B	235	GLY	0	0.012	-0.001	25.734	-0.262	-0.262	0.000	0.000	0.000	0.000
105	B	236	PHE	0	-0.009	-0.005	23.586	-0.502	-0.502	0.000	0.000	0.000	0.000
106	B	237	LYS	1	0.956	0.972	23.587	9.658	9.658	0.000	0.000	0.000	0.000
107	B	238	GLU	-1	-0.790	-0.863	24.603	-10.454	-10.454	0.000	0.000	0.000	0.000
108	B	239	ALA	0	0.028	0.022	19.806	-0.296	-0.296	0.000	0.000	0.000	0.000
109	B	240	LEU	0	-0.067	-0.043	19.141	-0.639	-0.639	0.000	0.000	0.000	0.000
110	B	241	LYS	1	0.800	0.900	20.994	10.368	10.368	0.000	0.000	0.000	0.000
111	B	242	ASP	-1	-0.768	-0.801	17.671	-13.352	-13.352	0.000	0.000	0.000	0.000
112	B	243	TYR	0	-0.048	-0.058	9.317	-0.881	-0.881	0.000	0.000	0.000	0.000
113	B	244	ASP	-1	-0.817	-0.895	13.528	-18.351	-18.351	0.000	0.000	0.000	0.000
114	B	245	TYR	0	-0.018	-0.023	14.603	-0.922	-0.922	0.000	0.000	0.000	0.000
115	B	246	ASN	0	-0.034	-0.032	13.365	1.095	1.095	0.000	0.000	0.000	0.000
116	B	247	CYS	0	-0.106	-0.024	16.432	1.718	1.718	0.000	0.000	0.000	0.000
117	B	248	PHE	0	0.039	0.023	18.171	-0.265	-0.265	0.000	0.000	0.000	0.000
118	B	249	VAL	0	0.022	0.014	19.666	0.288	0.288	0.000	0.000	0.000	0.000
119	B	250	PHE	0	-0.009	-0.011	21.955	0.029	0.029	0.000	0.000	0.000	0.000
120	B	251	SER	0	0.025	-0.001	24.762	0.067	0.067	0.000	0.000	0.000	0.000
121	B	252	ASP	-1	-0.804	-0.876	26.658	-9.057	-9.057	0.000	0.000	0.000	0.000
122	B	253	VAL	0	0.014	-0.011	28.520	-0.228	-0.228	0.000	0.000	0.000	0.000
123	B	254	ASP	-1	-0.840	-0.916	29.579	-8.795	-8.795	0.000	0.000	0.000	0.000
124	B	255	LEU	0	-0.036	0.018	28.862	0.181	0.181	0.000	0.000	0.000	0.000
125	B	256	ILE	0	0.014	0.019	25.706	-0.368	-0.368	0.000	0.000	0.000	0.000
126	B	257	PRO	0	-0.008	0.017	22.837	0.389	0.389	0.000	0.000	0.000	0.000
127	B	258	MET	0	-0.005	-0.020	25.353	0.003	0.003	0.000	0.000	0.000	0.000
128	B	259	ASN	0	0.014	-0.004	23.858	-0.364	-0.364	0.000	0.000	0.000	0.000
129	B	260	ASP	-1	-0.717	-0.820	19.061	-14.336	-14.336	0.000	0.000	0.000	0.000
130	B	261	HIS	1	0.910	0.947	19.180	13.469	13.469	0.000	0.000	0.000	0.000
131	B	262	ASN	0	-0.080	-0.029	20.835	-0.316	-0.316	0.000	0.000	0.000	0.000
132	B	263	THR	0	0.006	-0.001	16.067	-0.014	-0.014	0.000	0.000	0.000	0.000
133	B	264	TYR	0	0.020	0.008	18.309	0.568	0.568	0.000	0.000	0.000	0.000
134	B	265	ARG	1	0.891	0.932	15.475	15.922	15.922	0.000	0.000	0.000	0.000
135	B	267	PHE	0	0.032	0.004	18.987	-0.590	-0.590	0.000	0.000	0.000	0.000
136	B	268	SER	0	0.031	0.016	21.426	0.165	0.165	0.000	0.000	0.000	0.000
137	B	269	GLN	0	0.016	0.022	23.363	0.731	0.731	0.000	0.000	0.000	0.000
138	B	270	PRO	0	0.031	0.019	25.295	-0.429	-0.429	0.000	0.000	0.000	0.000
139	B	271	ARG	1	0.901	0.967	23.004	12.305	12.305	0.000	0.000	0.000	0.000
140	B	272	HIS	0	0.037	0.025	25.904	-0.014	-0.014	0.000	0.000	0.000	0.000
141	B	273	ILE	0	0.011	-0.011	22.493	-0.114	-0.114	0.000	0.000	0.000	0.000
142	B	274	SER	0	-0.002	0.009	26.497	-0.025	-0.025	0.000	0.000	0.000	0.000
143	B	275	VAL	0	-0.027	-0.016	29.183	0.344	0.344	0.000	0.000	0.000	0.000
144	B	276	ALA	0	0.036	0.031	31.331	0.298	0.298	0.000	0.000	0.000	0.000
145	B	277	MET	0	-0.021	0.007	32.436	-0.139	-0.139	0.000	0.000	0.000	0.000
146	B	278	ASP	-1	-0.733	-0.854	34.044	-8.187	-8.187	0.000	0.000	0.000	0.000
147	B	279	LYS	1	0.868	0.938	36.323	7.779	7.779	0.000	0.000	0.000	0.000
148	B	280	PHE	0	0.015	0.000	36.322	0.237	0.237	0.000	0.000	0.000	0.000
149	B	281	GLY	0	0.041	0.037	39.159	0.011	0.011	0.000	0.000	0.000	0.000
150	B	282	PHE	0	-0.095	-0.059	33.211	-0.029	-0.029	0.000	0.000	0.000	0.000
151	B	283	SER	0	-0.002	-0.005	35.827	-0.082	-0.082	0.000	0.000	0.000	0.000
152	B	284	LEU	0	0.035	0.014	33.684	-0.118	-0.118	0.000	0.000	0.000	0.000
153	B	285	PRO	0	-0.059	-0.014	36.729	0.154	0.154	0.000	0.000	0.000	0.000
154	B	286	TYR	0	0.003	-0.038	38.822	0.199	0.199	0.000	0.000	0.000	0.000
155	B	287	VAL	0	0.016	0.008	36.988	-0.223	-0.223	0.000	0.000	0.000	0.000
156	B	288	GLN	0	0.059	0.014	36.444	-0.321	-0.321	0.000	0.000	0.000	0.000
157	B	289	TYR	0	-0.013	0.013	34.122	-0.107	-0.107	0.000	0.000	0.000	0.000
158	B	290	PHE	0	0.050	-0.001	28.375	-0.269	-0.269	0.000	0.000	0.000	0.000
159	B	291	GLY	0	0.016	0.018	31.722	-0.245	-0.245	0.000	0.000	0.000	0.000
160	B	292	GLY	0	-0.011	-0.021	31.464	-0.122	-0.122	0.000	0.000	0.000	0.000
161	B	293	VAL	0	-0.032	-0.024	24.803	-0.159	-0.159	0.000	0.000	0.000	0.000
162	B	294	SER	0	-0.002	0.007	26.535	0.087	0.087	0.000	0.000	0.000	0.000
163	B	295	ALA	0	0.027	-0.002	21.500	-0.333	-0.333	0.000	0.000	0.000	0.000
164	B	296	LEU	0	-0.004	0.013	23.105	0.279	0.279	0.000	0.000	0.000	0.000
165	B	297	SER	0	0.058	0.010	20.617	-0.292	-0.292	0.000	0.000	0.000	0.000
166	B	298	LYS	1	0.985	0.985	20.065	14.165	14.165	0.000	0.000	0.000	0.000
167	B	299	GLN	0	0.000	-0.001	21.375	0.779	0.779	0.000	0.000	0.000	0.000
168	B	300	GLN	0	0.005	0.006	23.987	0.417	0.417	0.000	0.000	0.000	0.000
169	B	301	PHE	0	0.019	0.017	25.353	0.393	0.393	0.000	0.000	0.000	0.000
170	B	302	LEU	0	0.010	-0.005	25.174	0.346	0.346	0.000	0.000	0.000	0.000
171	B	303	SER	0	-0.009	0.008	28.304	0.491	0.491	0.000	0.000	0.000	0.000
172	B	304	ILE	0	-0.018	-0.005	29.966	0.292	0.292	0.000	0.000	0.000	0.000
173	B	305	ASN	0	-0.024	-0.022	31.937	0.033	0.033	0.000	0.000	0.000	0.000
174	B	306	GLY	0	0.024	0.017	29.844	0.146	0.146	0.000	0.000	0.000	0.000
175	B	307	PHE	0	-0.028	-0.023	27.999	0.102	0.102	0.000	0.000	0.000	0.000
176	B	308	PRO	0	-0.001	0.017	32.884	0.043	0.043	0.000	0.000	0.000	0.000
177	B	309	ASN	0	-0.036	-0.050	35.488	-0.321	-0.321	0.000	0.000	0.000	0.000
178	B	310	ASN	0	-0.035	-0.007	37.672	0.137	0.137	0.000	0.000	0.000	0.000
179	B	311	TYR	0	-0.044	-0.044	39.013	0.225	0.225	0.000	0.000	0.000	0.000
180	B	312	TRP	0	0.020	0.009	39.861	-0.178	-0.178	0.000	0.000	0.000	0.000
181	B	313	GLY	0	0.001	0.000	41.459	0.195	0.195	0.000	0.000	0.000	0.000
182	B	314	TRP	0	-0.079	-0.042	38.952	-0.052	-0.052	0.000	0.000	0.000	0.000
183	B	315	GLY	0	0.037	0.011	39.886	0.187	0.187	0.000	0.000	0.000	0.000
184	B	316	GLY	0	0.062	0.024	39.802	0.154	0.154	0.000	0.000	0.000	0.000
185	B	317	GLU	-1	-0.836	-0.917	35.273	-8.215	-8.215	0.000	0.000	0.000	0.000
186	B	318	ASP	-1	-0.865	-0.947	34.492	-8.316	-8.316	0.000	0.000	0.000	0.000
187	B	319	ASP	-1	-0.811	-0.886	35.506	-7.700	-7.700	0.000	0.000	0.000	0.000
188	B	320	ASP	-1	-0.779	-0.857	37.446	-7.743	-7.743	0.000	0.000	0.000	0.000
189	B	321	ILE	0	0.007	0.005	31.139	-0.085	-0.085	0.000	0.000	0.000	0.000
190	B	322	TYR	0	0.004	0.001	34.226	-0.173	-0.173	0.000	0.000	0.000	0.000
191	B	323	ASN	0	-0.019	-0.015	35.431	-0.063	-0.063	0.000	0.000	0.000	0.000
192	B	324	ARG	1	0.794	0.884	34.426	8.318	8.318	0.000	0.000	0.000	0.000
193	B	325	LEU	0	-0.048	-0.029	29.951	-0.137	-0.137	0.000	0.000	0.000	0.000
194	B	326	ALA	0	0.021	0.022	33.621	-0.044	-0.044	0.000	0.000	0.000	0.000
195	B	327	PHE	0	-0.003	-0.022	36.835	0.095	0.095	0.000	0.000	0.000	0.000
196	B	328	ARG	1	0.828	0.917	32.457	8.983	8.983	0.000	0.000	0.000	0.000
197	B	329	GLY	0	0.001	0.009	33.874	-0.215	-0.215	0.000	0.000	0.000	0.000
198	B	330	MET	0	-0.101	-0.032	29.503	-0.378	-0.378	0.000	0.000	0.000	0.000
199	B	331	SER	0	-0.011	-0.014	30.938	0.201	0.201	0.000	0.000	0.000	0.000
200	B	332	VAL	0	0.012	-0.011	30.138	-0.278	-0.278	0.000	0.000	0.000	0.000
201	B	333	SER	0	0.013	0.022	25.404	0.127	0.127	0.000	0.000	0.000	0.000
202	B	334	ARG	1	0.836	0.904	27.774	9.059	9.059	0.000	0.000	0.000	0.000
203	B	335	PRO	0	-0.030	0.003	25.353	-0.177	-0.177	0.000	0.000	0.000	0.000
204	B	336	ASN	0	0.066	0.028	27.126	0.467	0.467	0.000	0.000	0.000	0.000
205	B	337	ALA	0	0.059	0.009	29.390	-0.205	-0.205	0.000	0.000	0.000	0.000
206	B	338	VAL	0	0.006	0.008	29.946	0.051	0.051	0.000	0.000	0.000	0.000
207	B	339	ILE	0	-0.025	-0.026	23.648	-0.067	-0.067	0.000	0.000	0.000	0.000
208	B	340	GLY	0	0.024	0.006	26.393	-0.265	-0.265	0.000	0.000	0.000	0.000
209	B	341	LYS	1	0.916	0.979	28.305	9.291	9.291	0.000	0.000	0.000	0.000
210	B	342	THR	0	-0.047	-0.021	28.393	-0.441	-0.441	0.000	0.000	0.000	0.000
211	B	343	ARG	1	0.901	0.936	29.886	9.040	9.040	0.000	0.000	0.000	0.000
212	B	344	MET	0	-0.038	-0.011	31.146	-0.107	-0.107	0.000	0.000	0.000	0.000
213	B	345	ILE	0	0.006	0.018	30.472	0.299	0.299	0.000	0.000	0.000	0.000
214	B	346	ARG	1	0.836	0.905	34.608	7.897	7.897	0.000	0.000	0.000	0.000
215	B	347	HIS	1	0.864	0.906	36.299	7.845	7.845	0.000	0.000	0.000	0.000
216	B	348	SER	0	0.029	0.016	40.389	0.016	0.016	0.000	0.000	0.000	0.000
217	B	349	ARG	1	0.885	0.940	42.568	6.364	6.364	0.000	0.000	0.000	0.000
218	B	350	ASP	-1	-0.799	-0.887	40.169	-7.228	-7.228	0.000	0.000	0.000	0.000
219	B	351	LYS	1	0.965	0.977	43.269	6.410	6.410	0.000	0.000	0.000	0.000
220	B	352	LYS	1	0.851	0.917	41.919	6.989	6.989	0.000	0.000	0.000	0.000
221	B	353	ASN	0	-0.001	-0.031	38.802	-0.096	-0.096	0.000	0.000	0.000	0.000
222	B	354	GLU	-1	-0.768	-0.878	42.538	-6.360	-6.360	0.000	0.000	0.000	0.000
223	B	355	PRO	0	-0.077	-0.037	44.745	-0.094	-0.094	0.000	0.000	0.000	0.000
224	B	356	ASN	0	0.052	0.048	42.852	0.293	0.293	0.000	0.000	0.000	0.000
225	B	357	PRO	0	0.008	-0.003	45.723	-0.018	-0.018	0.000	0.000	0.000	0.000
226	B	358	GLN	0	0.090	0.053	46.978	-0.065	-0.065	0.000	0.000	0.000	0.000
227	B	359	ARG	1	0.876	0.948	43.609	6.559	6.559	0.000	0.000	0.000	0.000
228	B	360	PHE	0	0.019	-0.007	44.985	-0.099	-0.099	0.000	0.000	0.000	0.000
229	B	361	ASP	-1	-0.857	-0.923	47.334	-6.002	-6.002	0.000	0.000	0.000	0.000
230	B	362	ARG	1	0.824	0.910	43.571	6.655	6.655	0.000	0.000	0.000	0.000
231	B	363	ILE	0	0.031	0.017	41.314	-0.051	-0.051	0.000	0.000	0.000	0.000
232	B	364	ALA	0	-0.022	-0.001	43.580	-0.056	-0.056	0.000	0.000	0.000	0.000
233	B	365	HIS	1	0.877	0.936	45.393	6.403	6.403	0.000	0.000	0.000	0.000
234	B	366	THR	0	0.050	0.034	38.921	-0.001	-0.001	0.000	0.000	0.000	0.000
235	B	367	LYS	1	0.930	0.983	41.027	6.815	6.815	0.000	0.000	0.000	0.000
236	B	368	GLU	-1	-0.870	-0.949	41.872	-6.797	-6.797	0.000	0.000	0.000	0.000
237	B	369	THR	0	-0.029	-0.035	42.584	-0.090	-0.090	0.000	0.000	0.000	0.000
238	B	370	MET	0	-0.044	0.000	35.672	-0.079	-0.079	0.000	0.000	0.000	0.000
239	B	371	LEU	0	-0.010	0.006	37.582	-0.233	-0.233	0.000	0.000	0.000	0.000
240	B	372	SER	0	0.006	0.008	39.471	-0.083	-0.083	0.000	0.000	0.000	0.000
241	B	373	ASP	-1	-0.747	-0.844	38.761	-7.664	-7.664	0.000	0.000	0.000	0.000
242	B	374	GLY	0	0.078	0.027	35.094	-0.093	-0.093	0.000	0.000	0.000	0.000
243	B	375	LEU	0	-0.050	-0.033	28.102	-0.006	-0.006	0.000	0.000	0.000	0.000
244	B	376	ASN	0	-0.067	-0.028	32.690	-0.063	-0.063	0.000	0.000	0.000	0.000
245	B	377	SER	0	0.014	-0.011	35.464	0.092	0.092	0.000	0.000	0.000	0.000
246	B	378	LEU	0	-0.073	-0.017	30.879	0.117	0.117	0.000	0.000	0.000	0.000
247	B	379	THR	0	0.006	0.006	34.968	-0.063	-0.063	0.000	0.000	0.000	0.000
248	B	380	TYR	0	-0.082	-0.084	29.245	0.074	0.074	0.000	0.000	0.000	0.000
249	B	381	MET	0	0.018	0.016	35.636	-0.024	-0.024	0.000	0.000	0.000	0.000
250	B	382	VAL	0	-0.026	-0.019	30.001	-0.016	-0.016	0.000	0.000	0.000	0.000
251	B	383	LEU	0	-0.019	-0.004	33.096	0.104	0.104	0.000	0.000	0.000	0.000
252	B	384	GLU	-1	-0.837	-0.919	31.342	-8.801	-8.801	0.000	0.000	0.000	0.000
253	B	385	VAL	0	-0.014	-0.013	25.533	-0.161	-0.161	0.000	0.000	0.000	0.000
254	B	386	GLN	0	-0.014	0.010	27.574	-0.231	-0.231	0.000	0.000	0.000	0.000
255	B	387	ARG	1	0.787	0.837	20.756	12.220	12.220	0.000	0.000	0.000	0.000
256	B	388	TYR	0	0.011	-0.003	23.668	0.197	0.197	0.000	0.000	0.000	0.000
257	B	389	PRO	0	0.026	0.002	20.474	-0.487	-0.487	0.000	0.000	0.000	0.000
258	B	390	LEU	0	0.046	0.020	19.200	-0.570	-0.570	0.000	0.000	0.000	0.000
259	B	391	TYR	0	0.007	-0.005	20.481	-0.136	-0.136	0.000	0.000	0.000	0.000
260	B	392	THR	0	0.028	0.037	20.591	0.277	0.277	0.000	0.000	0.000	0.000
261	B	393	LYS	1	0.895	0.957	23.029	9.259	9.259	0.000	0.000	0.000	0.000
262	B	394	ILE	0	0.012	0.011	24.829	0.064	0.064	0.000	0.000	0.000	0.000
263	B	395	THR	0	-0.016	0.007	28.753	0.080	0.080	0.000	0.000	0.000	0.000
264	B	396	VAL	0	0.001	-0.001	31.464	-0.003	-0.003	0.000	0.000	0.000	0.000
265	B	397	ASP	-1	-0.820	-0.899	34.178	-7.201	-7.201	0.000	0.000	0.000	0.000
266	B	398	ILE	0	-0.013	-0.019	34.997	-0.154	-0.154	0.000	0.000	0.000	0.000
267	B	399	GLY	0	0.058	0.042	37.877	0.043	0.043	0.000	0.000	0.000	0.000
268	B	400	THR	0	-0.030	-0.018	41.729	-0.036	-0.036	0.000	0.000	0.000	0.000
269	B	401	PRO	0	-0.062	-0.037	43.942	-0.062	-0.062	0.000	0.000	0.000	0.000
270	B	402	SER	-1	-0.916	-0.937	44.895	-6.272	-6.272	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:131:LEU)